LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7201 -525.29345 -525.29345 11255.747 -329.13984 0 100 -330.08692 -330.08692 76.226122 92.112944 93.930035 42.635388 -330.08692 0 200 -330.09463 -330.09463 125.15596 25.466757 63.123847 286.87728 -330.09463 0 300 -330.09725 -330.09725 -23.133376 1.9276958 -41.764425 -29.563398 -330.09725 0 400 -330.09767 -330.09767 -3.1041669 -1.5706099 2.2415613 -9.983452 -330.09767 0 500 -330.40913 -330.40913 170.4282 260.53797 72.463659 178.28296 -330.40913 0 600 -330.49784 -330.49784 -56.394143 -73.195194 -52.139686 -43.847549 -330.49784 0 700 -330.52984 -330.52984 527.48712 868.10534 408.70867 305.64736 -330.52984 0 800 -330.54594 -330.54594 358.61676 281.33025 -231.88231 1026.4023 -330.54594 0 900 -330.55346 -330.55346 -9.701777 -1.1881107 -6.6716025 -21.245618 -330.55346 0 1000 -330.556 -330.556 -29.059487 -59.330569 40.102145 -67.950036 -330.556 0 1100 -330.56005 -330.56005 -15.621009 -15.306292 -4.1279488 -27.428787 -330.56005 0 1200 -330.56601 -330.56601 -21.846682 -2.7583282 -50.197548 -12.584171 -330.56601 0 1300 -330.56609 -330.56609 -3.28222 -2.7973018 -1.0992531 -5.9501053 -330.56609 0 1400 -330.56612 -330.56612 1.9798318 5.1294203 -3.9006649 4.71074 -330.56612 0 1500 -330.56617 -330.56617 -2.9680288 -1.5300856 -8.1626591 0.78865827 -330.56617 0 1600 -330.56619 -330.56619 -0.3723591 -0.58169841 -3.7695748 3.2341959 -330.56619 0 1700 -330.5662 -330.5662 0.053547996 0.019041987 0.29647537 -0.15487337 -330.5662 0 1800 -330.5662 -330.5662 0.15472431 0.18492955 0.067297977 0.2119454 -330.5662 0 1900 -330.5662 -330.5662 0.46530624 0.31623132 0.62468583 0.45500158 -330.5662 0 2000 -330.5662 -330.5662 0.012975042 0.009053513 0.017099751 0.012771861 -330.5662 0 2100 -330.5662 -330.5662 0.0043803492 -0.0068173814 -0.0059409179 0.025899347 -330.5662 0 2200 -330.5662 -330.5662 -0.0080874669 0.017458001 0.0038676632 -0.045588065 -330.5662 0 2300 -330.5662 -330.5662 -0.0013885789 -0.00039282314 -0.0017438614 -0.0020290521 -330.5662 0 2400 -330.5662 -330.5662 -2.4883873e-05 -3.8932552e-05 -1.4848041e-05 -2.0871027e-05 -330.5662 0 2409 -330.5662 -330.5662 0.00042185372 0.00094796376 2.5066656e-05 0.00029253075 -330.5662 0 Loop time of 3.32629 on 1 procs for 2409 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 1.23771e-06 Force max component initial, final = 13.939 1.1766e-06 Final line search alpha, max atom move = 1 1.1766e-06 Iterations, force evaluations = 2409 4813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2492 | 2.2492 | 2.2492 | 0.0 | 67.62 Neigh | 0.66377 | 0.66377 | 0.66377 | 0.0 | 19.96 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 3.62 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2925 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1103 Dangerous builds = 704 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409 -329.0025 -329.0025 3663.9543 1425.7861 -2429.9106 11995.987 -329.0025 0 2500 -330.30697 -330.30697 -332.54379 -1836.1012 294.59904 543.87083 -330.30697 0 2600 -330.42514 -330.42514 -52.134356 225.87329 -150.84523 -231.43113 -330.42514 0 2700 -330.54149 -330.54149 55.391375 -125.21485 105.10274 186.28624 -330.54149 0 2800 -330.55165 -330.55165 99.096474 54.999448 47.204189 195.08579 -330.55165 0 2900 -330.5574 -330.5574 -149.19978 -29.69175 -98.519899 -319.38769 -330.5574 0 3000 -330.55855 -330.55855 1.5927959 7.2393269 3.8011743 -6.2621134 -330.55855 0 3100 -330.55943 -330.55943 -14.278872 -0.27660079 -10.17532 -32.384697 -330.55943 0 3200 -330.55959 -330.55959 -8.7418195 -18.123511 -6.282395 -1.8195524 -330.55959 0 3300 -330.55976 -330.55976 1.9164066 2.6158406 1.059704 2.0736752 -330.55976 0 3400 -330.55981 -330.55981 2.423653 10.536419 -3.7260836 0.46062351 -330.55981 0 3500 -330.55985 -330.55985 -1.419714 -3.1435019 3.5781947 -4.6938347 -330.55985 0 3600 -330.55989 -330.55989 0.45330504 0.92399145 1.699456 -1.2635323 -330.55989 0 3700 -330.5599 -330.5599 3.6324429 4.7936006 4.6880584 1.4156698 -330.5599 0 3800 -330.5599 -330.5599 -0.66431292 -1.5940635 -0.046132375 -0.35274287 -330.5599 0 3900 -330.55991 -330.55991 -0.19450275 -0.275969 -0.32297926 0.015440002 -330.55991 0 4000 -330.55991 -330.55991 -0.0026953282 0.15546276 -0.31918859 0.15563985 -330.55991 0 4100 -330.55991 -330.55991 0.071906805 0.10621575 0.019876003 0.089628661 -330.55991 0 4200 -330.55991 -330.55991 -0.056936417 -0.078815102 0.11817444 -0.21016858 -330.55991 0 4300 -330.55991 -330.55991 -0.015504576 0.045339746 -0.015930587 -0.075922886 -330.55991 0 4400 -330.55991 -330.55991 0.0071479509 0.0087273818 0.015239125 -0.0025226545 -330.55991 0 4500 -330.55991 -330.55991 0.033834703 0.02577746 0.040973051 0.034753598 -330.55991 0 4600 -330.55991 -330.55991 -6.2963787e-05 -0.00035183659 0.001649724 -0.0014867788 -330.55991 0 4700 -330.55991 -330.55991 -0.00041623073 -0.00034969629 -0.00062014145 -0.00027885446 -330.55991 0 4800 -330.55991 -330.55991 -1.4913461e-07 4.9634618e-06 -4.9838641e-06 -4.2700155e-07 -330.55991 0 4900 -330.55991 -330.55991 -2.4676096e-08 5.123637e-08 7.1140212e-08 -1.9640487e-07 -330.55991 0 4919 -330.55991 -330.55991 -5.4657929e-08 -7.2366621e-08 -1.3872777e-07 4.7120604e-08 -330.55991 0 Loop time of 2.99425 on 1 procs for 2510 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 = -329.002500791 -330.559906996 -330.559906996 Force two-norm initial, final = 16.4344 1.07801e-09 Force max component initial, final = 14.8528 2.19361e-10 Final line search alpha, max atom move = 1 2.19361e-10 Iterations, force evaluations = 2510 5017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1798 | 2.1798 | 2.1798 | 0.0 | 72.80 Neigh | 0.42529 | 0.42529 | 0.42529 | 0.0 | 14.20 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 3.52 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2833 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 633 Dangerous builds = 356 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4919 -330.55991 -330.55991 -5.465477e-08 -7.2374473e-08 -1.3870291e-07 4.7113072e-08 -330.55991 0 5000 -330.55991 -330.55991 -3.4398876e-08 -3.1891205e-08 -2.6067912e-08 -4.523751e-08 -330.55991 0 5027 -330.55991 -330.55991 8.0466549e-10 6.9983915e-10 8.3879376e-10 8.7536356e-10 -330.55991 0 Loop time of 0.0899689 on 1 procs for 108 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 = -330.559906996 -330.559906996 -330.559906996 Force two-norm initial, final = 9.27143e-10 3.33663e-12 Force max component initial, final = 2.19361e-10 1.08385e-12 Final line search alpha, max atom move = 1 1.08385e-12 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07802 | 0.07802 | 0.07802 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026424 | 0.0026424 | 0.0026424 | 0.0 | 2.94 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.13 Other | | 0.009166 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5027 -330.55042 -330.55042 17.076773 -229.08869 221.62186 58.697154 -330.55042 0 5100 -330.55056 -330.55056 -0.95665701 -1.8779609 3.2958726 -4.2878828 -330.55056 0 5200 -330.55056 -330.55056 -0.020499417 0.027882805 0.078518107 -0.16789916 -330.55056 0 5300 -330.55056 -330.55056 -0.097612883 -0.15571385 -0.23648609 0.099361289 -330.55056 0 5336 -330.55056 -330.55056 -0.077096797 -0.055213577 -0.14616209 -0.029914726 -330.55056 0 Loop time of 0.259138 on 1 procs for 309 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 = -330.550415438 -330.550559751 -330.550559751 Force two-norm initial, final = 0.402206 0.00022306 Force max component initial, final = 0.283651 0.000180924 Final line search alpha, max atom move = 1 0.000180924 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21622 | 0.21622 | 0.21622 | 0.0 | 83.44 Neigh | 0.0098615 | 0.0098615 | 0.0098615 | 0.0 | 3.81 Comm | 0.0078928 | 0.0078928 | 0.0078928 | 0.0 | 3.05 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.12 Other | | 0.02478 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 5336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5336 -330.52583 -330.52583 42.955355 -237.76743 216.9616 149.6719 -330.52583 0 5400 -330.52622 -330.52622 -0.31273537 -1.0093605 -0.27700306 0.34815749 -330.52622 0 5500 -330.52622 -330.52622 -0.91153766 0.24346066 -2.0313094 -0.94676428 -330.52622 0 5600 -330.52622 -330.52622 -0.27426974 -0.025508952 -0.60201081 -0.19528945 -330.52622 0 5700 -330.52622 -330.52622 0.020814062 0.10666181 -0.18718702 0.14296741 -330.52622 0 5800 -330.52622 -330.52622 0.00076395795 -0.00094551813 0.0015885473 0.0016488447 -330.52622 0 5900 -330.52622 -330.52622 -4.3494352e-06 5.2320022e-05 -8.0945528e-05 1.55772e-05 -330.52622 0 6000 -330.52622 -330.52622 -6.883047e-08 2.7938809e-07 8.729766e-07 -1.3588561e-06 -330.52622 0 6100 -330.52622 -330.52622 -8.0033458e-09 -5.262208e-09 -1.0073925e-08 -8.6739041e-09 -330.52622 0 6147 -330.52622 -330.52622 3.151933e-09 1.6157933e-09 3.9073733e-09 3.9326325e-09 -330.52622 0 Loop time of 0.933858 on 1 procs for 811 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 = -330.525829772 -330.52622288 -330.52622288 Force two-norm initial, final = 0.443883 7.38205e-12 Force max component initial, final = 0.294402 4.86895e-12 Final line search alpha, max atom move = 1 4.86895e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79205 | 0.79205 | 0.79205 | 0.0 | 84.81 Neigh | 0.015434 | 0.015434 | 0.015434 | 0.0 | 1.65 Comm | 0.024358 | 0.024358 | 0.024358 | 0.0 | 2.61 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.1011 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6147 -330.49209 -330.49209 59.151395 -228.17442 200.84434 204.78427 -330.49209 0 6200 -330.49269 -330.49269 3.2148908 0.6477659 4.4316804 4.565226 -330.49269 0 6300 -330.49271 -330.49271 -0.41825997 -0.49701894 0.1851925 -0.94295346 -330.49271 0 6400 -330.49271 -330.49271 -0.099371756 -0.083641628 -0.067773194 -0.14670045 -330.49271 0 6500 -330.49271 -330.49271 0.1544815 0.43153275 -0.2940899 0.32600164 -330.49271 0 6600 -330.49271 -330.49271 2.4812027e-07 -8.9073281e-06 -1.2333839e-05 2.1985528e-05 -330.49271 0 6700 -330.49271 -330.49271 7.7624507e-08 1.5480148e-06 2.614421e-07 -1.5765834e-06 -330.49271 0 6769 -330.49271 -330.49271 -1.309674e-09 -4.5149325e-09 -3.0573438e-09 3.6432544e-09 -330.49271 0 Loop time of 0.505553 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49209298 -330.492713897 -330.492713897 Force two-norm initial, final = 0.461556 1.2531e-11 Force max component initial, final = 0.282536 5.59269e-12 Final line search alpha, max atom move = 1 5.59269e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41964 | 0.41964 | 0.41964 | 0.0 | 83.01 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 4.44 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 3.09 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.12 Other | | 0.04715 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6769 -330.4548 -330.4548 70.341872 -198.27079 177.77653 231.51987 -330.4548 0 6800 -330.45547 -330.45547 10.691847 -6.8683572 14.262038 24.681861 -330.45547 0 6900 -330.45552 -330.45552 -0.3653868 0.55933777 -1.1019052 -0.55359298 -330.45552 0 7000 -330.45552 -330.45552 -1.5670052 -1.1567243 -2.7271801 -0.81711138 -330.45552 0 7100 -330.45552 -330.45552 0.229252 0.60302518 0.23097882 -0.14624801 -330.45552 0 7200 -330.45552 -330.45552 -0.00026786486 0.025672534 -0.0023391069 -0.024137021 -330.45552 0 7300 -330.45552 -330.45552 0.00012434339 -0.00053479269 -0.00011075108 0.0010185739 -330.45552 0 7400 -330.45552 -330.45552 -1.1261372e-05 -1.275874e-05 -9.648899e-06 -1.1376477e-05 -330.45552 0 7500 -330.45552 -330.45552 -1.1717905e-09 -1.0185889e-06 9.8441483e-07 3.0658697e-08 -330.45552 0 7600 -330.45552 -330.45552 -1.9769443e-08 -2.8180999e-08 -1.2596758e-09 -2.9867654e-08 -330.45552 0 7622 -330.45552 -330.45552 -1.1718578e-09 -2.9549454e-09 -3.9211343e-10 -1.6851447e-10 -330.45552 0 Loop time of 0.705881 on 1 procs for 853 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 = -330.454802229 -330.45551805 -330.45551805 Force two-norm initial, final = 0.447063 7.06143e-12 Force max component initial, final = 0.286694 3.66037e-12 Final line search alpha, max atom move = 1 3.66037e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59828 | 0.59828 | 0.59828 | 0.0 | 84.76 Neigh | 0.025174 | 0.025174 | 0.025174 | 0.0 | 3.57 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.85 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.11 Other | | 0.06137 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 64 Dangerous builds = 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 : 7622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7622 -330.41882 -330.41882 77.223459 -142.3509 147.90651 226.11477 -330.41882 0 7700 -330.41945 -330.41945 -2.0215877 -0.26609942 11.661116 -17.45978 -330.41945 0 7800 -330.41946 -330.41946 0.13221334 0.10978463 0.14261488 0.1442405 -330.41946 0 7900 -330.41946 -330.41946 0.040649854 0.039331067 0.11496574 -0.032347247 -330.41946 0 8000 -330.41946 -330.41946 -0.0012346025 -0.21541364 0.08844156 0.12326827 -330.41946 0 8061 -330.41946 -330.41946 -0.00040103586 0.00016959359 0.0012008887 -0.0025735899 -330.41946 0 Loop time of 0.372283 on 1 procs for 439 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 = -330.418815743 -330.419461304 -330.419461304 Force two-norm initial, final = 0.389415 5.68495e-06 Force max component initial, final = 0.280019 3.18684e-06 Final line search alpha, max atom move = 1 3.18684e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3026 | 0.3026 | 0.3026 | 0.0 | 81.28 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.65 Comm | 0.010673 | 0.010673 | 0.010673 | 0.0 | 2.87 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.11 Other | | 0.04494 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 8061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8061 -330.38832 -330.38832 79.763844 -61.279389 111.65412 188.9168 -330.38832 0 8100 -330.38876 -330.38876 -4.0403224 0.63167458 2.3726332 -15.125275 -330.38876 0 8200 -330.38877 -330.38877 0.34210386 0.64934624 0.12653951 0.25042585 -330.38877 0 8300 -330.38877 -330.38877 0.56328221 0.55859219 0.64654878 0.48470566 -330.38877 0 8374 -330.38877 -330.38877 -0.00069691066 -0.00090277088 -0.00061931389 -0.00056864721 -330.38877 0 Loop time of 0.349501 on 1 procs for 313 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388319798 -330.38877235 -330.38877235 Force two-norm initial, final = 0.293174 1.99604e-06 Force max component initial, final = 0.23397 1.11825e-06 Final line search alpha, max atom move = 1 1.11825e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.268 | 0.268 | 0.268 | 0.0 | 76.68 Neigh | 0.040233 | 0.040233 | 0.040233 | 0.0 | 11.51 Comm | 0.018426 | 0.018426 | 0.018426 | 0.0 | 5.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.08 Other | | 0.02253 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 8374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8374 -330.36667 -330.36667 66.567557 7.7237825 69.245538 122.73335 -330.36667 0 8400 -330.36688 -330.36688 -1.2407946 -1.6313049 -2.0686299 -0.022449135 -330.36688 0 8500 -330.36689 -330.36689 -0.0075614427 -0.24557373 -0.21803168 0.44092108 -330.36689 0 8600 -330.36689 -330.36689 0.0036745879 -0.015932784 0.032048558 -0.0050920098 -330.36689 0 8700 -330.36689 -330.36689 0.053088768 0.024681898 0.078609353 0.055975053 -330.36689 0 8800 -330.36689 -330.36689 2.6429641e-05 0.0011251656 -0.0012904788 0.00024460217 -330.36689 0 8900 -330.36689 -330.36689 1.7131974e-06 1.624438e-06 1.7518176e-06 1.7633366e-06 -330.36689 0 8931 -330.36689 -330.36689 -1.6238204e-08 1.961909e-08 -1.157145e-07 4.7380798e-08 -330.36689 0 Loop time of 0.457846 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36667282 -330.36688953 -330.36688953 Force two-norm initial, final = 0.183564 3.4165e-10 Force max component initial, final = 0.152014 1.43329e-10 Final line search alpha, max atom move = 1 1.43329e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38609 | 0.38609 | 0.38609 | 0.0 | 84.33 Neigh | 0.014151 | 0.014151 | 0.014151 | 0.0 | 3.09 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 3.03 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.04308 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 8931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8931 -330.35583 -330.35583 22.121855 16.132761 20.199971 30.032832 -330.35583 0 9000 -330.35587 -330.35587 3.6709305 3.4812177 1.3238778 6.2076959 -330.35587 0 9100 -330.35587 -330.35587 0.056992451 -0.15265469 0.53808914 -0.2144571 -330.35587 0 9200 -330.35587 -330.35587 -0.26912415 -0.20788233 -0.27866045 -0.32082969 -330.35587 0 9300 -330.35587 -330.35587 0.021183352 0.012876882 0.015905335 0.034767839 -330.35587 0 9400 -330.35587 -330.35587 0.00035525094 0.0013030228 0.00018520923 -0.00042247924 -330.35587 0 9500 -330.35587 -330.35587 0.00015532325 0.00030040672 -0.00017564741 0.00034121044 -330.35587 0 9600 -330.35587 -330.35587 -7.9190915e-08 -2.1808051e-07 -1.3852044e-07 1.1902821e-07 -330.35587 0 9700 -330.35587 -330.35587 1.3893283e-08 9.2290603e-09 2.0297813e-08 1.2152974e-08 -330.35587 0 Loop time of 0.573616 on 1 procs for 769 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 = -330.355834639 -330.355871947 -330.355871947 Force two-norm initial, final = 0.0547589 5.71705e-11 Force max component initial, final = 0.0372002 2.51426e-11 Final line search alpha, max atom move = 1 2.51426e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49645 | 0.49645 | 0.49645 | 0.0 | 86.55 Neigh | 0.0054708 | 0.0054708 | 0.0054708 | 0.0 | 0.95 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 2.89 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.12 Other | | 0.05426 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9700 -330.35635 -330.35635 -42.781477 -21.378055 -31.92473 -75.041645 -330.35635 0 9800 -330.35639 -330.35639 -0.88735291 -0.4876843 -1.265755 -0.90861942 -330.35639 0 9900 -330.35639 -330.35639 0.24889968 0.41746071 0.25763239 0.071605925 -330.35639 0 10000 -330.35639 -330.35639 0.4327677 0.73886742 0.18473874 0.37469692 -330.35639 0 10100 -330.35639 -330.35639 -0.056585217 -0.2917879 0.04627937 0.075752874 -330.35639 0 10200 -330.35639 -330.35639 -0.064155499 -0.098395242 -0.026936826 -0.067134429 -330.35639 0 10300 -330.35639 -330.35639 -0.0024897799 -0.0034567976 0.00031181403 -0.004324356 -330.35639 0 10400 -330.35639 -330.35639 -0.0047098451 -0.0042214938 -0.0053056517 -0.0046023898 -330.35639 0 10500 -330.35639 -330.35639 4.3342905e-06 0.0001085022 -0.00013198694 3.6487614e-05 -330.35639 0 10600 -330.35639 -330.35639 1.8173506e-08 -6.2334044e-08 -1.4183616e-07 2.5869072e-07 -330.35639 0 10649 -330.35639 -330.35639 -1.4047932e-08 -9.2988742e-09 -8.2290438e-09 -2.4615879e-08 -330.35639 0 Loop time of 0.852496 on 1 procs for 949 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356346134 -330.356389027 -330.356389027 Force two-norm initial, final = 0.10631 3.7953e-11 Force max component initial, final = 0.0929525 3.04912e-11 Final line search alpha, max atom move = 1 3.04912e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75216 | 0.75216 | 0.75216 | 0.0 | 88.23 Neigh | 0.011738 | 0.011738 | 0.011738 | 0.0 | 1.38 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 2.46 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.10 Other | | 0.06656 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 10649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10649 -330.36799 -330.36799 -95.997057 -35.733084 -80.705997 -171.55209 -330.36799 0 10700 -330.36823 -330.36823 -18.022805 -27.025625 -20.351875 -6.6909157 -330.36823 0 10800 -330.36824 -330.36824 -2.0854571 -3.5972999 -0.54925511 -2.1098162 -330.36824 0 10900 -330.36824 -330.36824 0.010725109 -0.012152403 0.024803438 0.019524293 -330.36824 0 10913 -330.36824 -330.36824 0.028912688 0.0052689376 0.027237257 0.05423187 -330.36824 0 Loop time of 0.217639 on 1 procs for 264 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367988177 -330.368242166 -330.368242166 Force two-norm initial, final = 0.244549 9.22005e-05 Force max component initial, final = 0.212489 6.71734e-05 Final line search alpha, max atom move = 1 6.71734e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17667 | 0.17667 | 0.17667 | 0.0 | 81.18 Neigh | 0.014477 | 0.014477 | 0.014477 | 0.0 | 6.65 Comm | 0.0069299 | 0.0069299 | 0.0069299 | 0.0 | 3.18 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.12 Other | | 0.01925 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10913 -330.38954 -330.38954 -119.47669 11.47712 -122.58869 -247.3185 -330.38954 0 11000 -330.39009 -330.39009 -3.0976719 -3.9156947 9.9916223 -15.368943 -330.39009 0 11100 -330.3901 -330.3901 -0.01893826 0.02337776 -0.029995811 -0.050196729 -330.3901 0 11200 -330.3901 -330.3901 -0.0002876422 -0.066968841 0.03585408 0.030251834 -330.3901 0 11300 -330.3901 -330.3901 0.013870774 -0.12764285 -0.079784384 0.24903955 -330.3901 0 11400 -330.3901 -330.3901 0.0010212346 0.001307046 0.00083439397 0.00092226396 -330.3901 0 11500 -330.3901 -330.3901 1.8145087e-05 2.4425525e-05 1.8592325e-05 1.1417411e-05 -330.3901 0 11600 -330.3901 -330.3901 1.7792565e-07 1.0262891e-07 2.6623251e-07 1.6491554e-07 -330.3901 0 11700 -330.3901 -330.3901 -7.0285285e-09 -1.8901979e-08 1.3501381e-08 -1.5684987e-08 -330.3901 0 11716 -330.3901 -330.3901 -8.5160702e-10 1.2397606e-09 -1.3156964e-09 -2.4788853e-09 -330.3901 0 Loop time of 0.710978 on 1 procs for 803 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389538931 -330.390099556 -330.390099556 Force two-norm initial, final = 0.350767 8.24516e-12 Force max component initial, final = 0.306306 3.07025e-12 Final line search alpha, max atom move = 1 3.07025e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5884 | 0.5884 | 0.5884 | 0.0 | 82.76 Neigh | 0.041991 | 0.041991 | 0.041991 | 0.0 | 5.91 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 2.51 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06182 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 11716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11716 -330.41843 -330.41843 -125.34804 86.975331 -159.25912 -303.76034 -330.41843 0 11800 -330.41928 -330.41928 1.7009526 16.464765 -7.6318746 -3.7300328 -330.41928 0 11900 -330.4193 -330.4193 0.19757782 0.50307811 0.096567459 -0.0069121024 -330.4193 0 12000 -330.4193 -330.4193 -0.06504228 -0.044031458 -0.2888565 0.13776111 -330.4193 0 12100 -330.4193 -330.4193 0.0081076889 -0.042710145 0.014132738 0.052900473 -330.4193 0 12200 -330.4193 -330.4193 -0.00039919892 -0.0015599722 0.0030877041 -0.0027253287 -330.4193 0 12300 -330.4193 -330.4193 -2.8651773e-05 -0.00016394401 0.00020974367 -0.00013175498 -330.4193 0 12400 -330.4193 -330.4193 -2.1324389e-06 -1.6656173e-06 -1.8456808e-06 -2.8860186e-06 -330.4193 0 12500 -330.4193 -330.4193 1.6012002e-08 -2.4222824e-08 5.3528635e-08 1.8730196e-08 -330.4193 0 12535 -330.4193 -330.4193 1.9783912e-09 5.7448086e-09 -4.0848694e-10 5.988521e-10 -330.4193 0 Loop time of 0.658583 on 1 procs for 819 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418429523 -330.419302351 -330.419302351 Force two-norm initial, final = 0.448114 8.0154e-12 Force max component initial, final = 0.376165 7.11207e-12 Final line search alpha, max atom move = 1 7.11207e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54337 | 0.54337 | 0.54337 | 0.0 | 82.51 Neigh | 0.035532 | 0.035532 | 0.035532 | 0.0 | 5.40 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 3.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.12 Other | | 0.05856 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12535 -330.45128 -330.45128 -129.15605 145.15536 -192.58362 -340.0399 -330.45128 0 12600 -330.45235 -330.45235 9.0055867 4.9399357 12.203436 9.8733889 -330.45235 0 12700 -330.45239 -330.45239 -1.8958772 -4.1011377 0.59692583 -2.1834199 -330.45239 0 12800 -330.45239 -330.45239 0.17110199 1.0997381 0.42107638 -1.0075086 -330.45239 0 12900 -330.45239 -330.45239 -0.022635791 -0.024301003 -0.020233178 -0.023373192 -330.45239 0 13000 -330.45239 -330.45239 -6.9537565e-05 0.0012419692 -0.0023929859 0.00094240398 -330.45239 0 13023 -330.45239 -330.45239 0.00022285121 0.00030689893 0.00027315917 8.849551e-05 -330.45239 0 Loop time of 0.437102 on 1 procs for 488 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 = -330.451277933 -330.452390989 -330.452390989 Force two-norm initial, final = 0.52622 5.94032e-07 Force max component initial, final = 0.421039 3.79856e-07 Final line search alpha, max atom move = 1 3.79856e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36601 | 0.36601 | 0.36601 | 0.0 | 83.74 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 5.88 Comm | 0.0119 | 0.0119 | 0.0119 | 0.0 | 2.72 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.11 Other | | 0.03293 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13023 -330.48405 -330.48405 -126.22795 182.20157 -220.96345 -339.92197 -330.48405 0 13100 -330.48515 -330.48515 2.3474187 9.324615 5.9867624 -8.2691214 -330.48515 0 13200 -330.48518 -330.48518 2.0361595 3.3037785 1.0707635 1.7339366 -330.48518 0 13300 -330.48518 -330.48518 0.35045582 1.0432481 -0.0958417 0.10396102 -330.48518 0 13400 -330.48518 -330.48518 -0.028018606 0.0058124204 -0.018010835 -0.071857403 -330.48518 0 13500 -330.48518 -330.48518 -0.00027128817 0.010986214 0.0088049518 -0.02060503 -330.48518 0 13600 -330.48518 -330.48518 9.3377285e-07 0.00014495257 9.2188153e-05 -0.00023433941 -330.48518 0 13671 -330.48518 -330.48518 -2.9506604e-06 -2.2092248e-06 -1.9081509e-06 -4.7346054e-06 -330.48518 0 Loop time of 0.541422 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484054558 -330.485178048 -330.485178048 Force two-norm initial, final = 0.559236 1.12541e-08 Force max component initial, final = 0.420835 5.8625e-09 Final line search alpha, max atom move = 1 5.8625e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44159 | 0.44159 | 0.44159 | 0.0 | 81.56 Neigh | 0.033879 | 0.033879 | 0.033879 | 0.0 | 6.26 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.12 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.12 Other | | 0.04831 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13671 -330.51143 -330.51143 -103.8925 210.65991 -241.16964 -281.16778 -330.51143 0 13700 -330.51215 -330.51215 6.1553801 -0.68178802 16.70388 2.444048 -330.51215 0 13800 -330.51223 -330.51223 1.3213467 1.3046568 1.3280254 1.3313579 -330.51223 0 13900 -330.51224 -330.51224 -0.077876661 -0.044527344 -0.17358599 -0.015516647 -330.51224 0 14000 -330.51224 -330.51224 -0.085656982 -0.064786116 -0.13911085 -0.053073979 -330.51224 0 14100 -330.51224 -330.51224 -0.0003690406 0.00030112852 0.0024331562 -0.0038414065 -330.51224 0 14200 -330.51224 -330.51224 7.2604292e-06 -2.5087757e-05 6.6889919e-05 -2.0020874e-05 -330.51224 0 14300 -330.51224 -330.51224 9.0302336e-08 1.197785e-07 1.5203488e-07 -9.0636763e-10 -330.51224 0 14384 -330.51224 -330.51224 -5.8177574e-10 -1.3429699e-09 2.870729e-10 -6.8943017e-10 -330.51224 0 Loop time of 0.880926 on 1 procs for 713 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511429307 -330.512236335 -330.512236335 Force two-norm initial, final = 0.533802 6.1256e-12 Force max component initial, final = 0.348049 1.66164e-12 Final line search alpha, max atom move = 1 1.66164e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72993 | 0.72993 | 0.72993 | 0.0 | 82.86 Neigh | 0.023217 | 0.023217 | 0.023217 | 0.0 | 2.64 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 1.90 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.1102 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14384 -330.52656 -330.52656 -55.628427 233.78456 -249.43024 -151.23961 -330.52656 0 14400 -330.52683 -330.52683 35.014266 51.10273 11.295374 42.644693 -330.52683 0 14500 -330.52689 -330.52689 0.58704711 -0.48065747 -0.052124336 2.2939231 -330.52689 0 14600 -330.52689 -330.52689 0.24732717 -1.0962553 1.6070332 0.23120358 -330.52689 0 14700 -330.52689 -330.52689 -0.35180138 -0.39216912 -0.24350035 -0.41973467 -330.52689 0 14800 -330.52689 -330.52689 -0.10191332 -0.55006686 0.025587658 0.21873924 -330.52689 0 14900 -330.52689 -330.52689 -0.048230473 -0.080033837 -0.094551863 0.029894282 -330.52689 0 15000 -330.52689 -330.52689 -0.014099049 -0.027438964 0.003079213 -0.017937396 -330.52689 0 15100 -330.52689 -330.52689 0.00011480297 0.00014515336 0.00013693941 6.2316138e-05 -330.52689 0 15169 -330.52689 -330.52689 -1.1845625e-05 -3.9847116e-06 -2.5033564e-06 -2.9048806e-05 -330.52689 0 Loop time of 0.87883 on 1 procs for 785 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 = -330.526560053 -330.526894127 -330.526894127 Force two-norm initial, final = 0.465022 3.74688e-08 Force max component initial, final = 0.308728 3.59573e-08 Final line search alpha, max atom move = 1 3.59573e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72137 | 0.72137 | 0.72137 | 0.0 | 82.08 Neigh | 0.042459 | 0.042459 | 0.042459 | 0.0 | 4.83 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 2.57 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.09142 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 62 Dangerous builds = 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 : 15169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15169 -330.52238 -330.52238 17.63039 246.72785 -241.78135 47.944663 -330.52238 0 15200 -330.52254 -330.52254 12.911938 6.3333748 13.961775 18.440663 -330.52254 0 15300 -330.52255 -330.52255 2.252306 4.0763812 0.21915202 2.4613847 -330.52255 0 15400 -330.52255 -330.52255 0.3844633 1.2968662 -1.1030269 0.95955068 -330.52255 0 15500 -330.52255 -330.52255 0.084299132 0.1139104 0.035514378 0.10347261 -330.52255 0 15600 -330.52255 -330.52255 0.058180841 0.074413619 0.077121331 0.023007574 -330.52255 0 15700 -330.52255 -330.52255 0.0002930608 -0.00026765441 -0.00061259493 0.0017594317 -330.52255 0 15800 -330.52255 -330.52255 -4.6172661e-05 -3.4539241e-05 -7.1533217e-05 -3.2445525e-05 -330.52255 0 15900 -330.52255 -330.52255 1.0365563e-07 2.5164507e-07 2.7025232e-07 -2.1093049e-07 -330.52255 0 16000 -330.52255 -330.52255 -1.3288794e-09 2.2761737e-09 -7.1890824e-10 -5.5439038e-09 -330.52255 0 16012 -330.52255 -330.52255 5.5088211e-09 3.9332322e-09 4.2942477e-09 8.2989833e-09 -330.52255 0 Loop time of 0.859178 on 1 procs for 843 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.522380895 -330.522553492 -330.522553492 Force two-norm initial, final = 0.432435 1.61051e-11 Force max component initial, final = 0.305366 1.02711e-11 Final line search alpha, max atom move = 1 1.02711e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73064 | 0.73064 | 0.73064 | 0.0 | 85.04 Neigh | 0.013458 | 0.013458 | 0.013458 | 0.0 | 1.57 Comm | 0.033885 | 0.033885 | 0.033885 | 0.0 | 3.94 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.12 Other | | 0.07999 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 28 Dangerous builds = 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 : 16012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16012 -330.49234 -330.49234 172.89904 299.99914 -218.02441 436.7224 -330.49234 0 16100 -330.49412 -330.49412 6.1515555 8.3234387 12.984103 -2.8528747 -330.49412 0 16200 -330.49417 -330.49417 0.14356713 -1.357363 -2.2414626 4.0295271 -330.49417 0 16300 -330.49417 -330.49417 0.30993889 0.20130743 0.27354678 0.45496245 -330.49417 0 16400 -330.49417 -330.49417 0.009124487 0.043849721 0.0077130356 -0.024189295 -330.49417 0 16500 -330.49417 -330.49417 0.0033454581 0.01509192 -0.0016633415 -0.0033922046 -330.49417 0 16600 -330.49417 -330.49417 0.0098694209 0.0037182051 -0.0047857141 0.030675772 -330.49417 0 16700 -330.49417 -330.49417 0.00081701265 -0.00031867418 0.0025942605 0.00017545159 -330.49417 0 16800 -330.49417 -330.49417 7.2945053e-07 7.5341952e-07 5.6039451e-07 8.7453756e-07 -330.49417 0 16879 -330.49417 -330.49417 -1.4415632e-08 -1.9334994e-08 -4.1962444e-08 1.8050541e-08 -330.49417 0 Loop time of 0.955588 on 1 procs for 867 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 = -330.492339014 -330.494168287 -330.494168287 Force two-norm initial, final = 0.725916 7.03895e-11 Force max component initial, final = 0.540524 5.19632e-11 Final line search alpha, max atom move = 1 5.19632e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79164 | 0.79164 | 0.79164 | 0.0 | 82.84 Neigh | 0.033169 | 0.033169 | 0.033169 | 0.0 | 3.47 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.67 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.1041 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16879 -330.43186 -330.43186 390.85468 366.33689 -179.40339 985.63054 -330.43186 0 16900 -330.43825 -330.43825 9.7612451 -47.741018 75.315198 1.7095556 -330.43825 0 17000 -330.43906 -330.43906 -1.1630153 0.59306578 -1.4301677 -2.6519441 -330.43906 0 17100 -330.43909 -330.43909 -0.045506968 -0.010235111 -0.12984521 0.0035594193 -330.43909 0 17200 -330.43909 -330.43909 0.3442634 0.49510467 -0.05891214 0.59659768 -330.43909 0 17300 -330.43909 -330.43909 -0.43961177 -0.34508687 -0.17133592 -0.80241252 -330.43909 0 17400 -330.43909 -330.43909 -0.24285758 -0.30744319 -0.07009755 -0.35103199 -330.43909 0 17500 -330.43909 -330.43909 -0.028404376 -0.030773965 -0.022308126 -0.032131037 -330.43909 0 17600 -330.43909 -330.43909 -0.00087073209 0.0033877894 0.0010945651 -0.0070945507 -330.43909 0 17700 -330.43909 -330.43909 -4.8715478e-05 0.00071796419 -0.0002825796 -0.00058153103 -330.43909 0 17800 -330.43909 -330.43909 -1.6586074e-07 1.9895921e-06 -2.3224432e-06 -1.6473113e-07 -330.43909 0 17900 -330.43909 -330.43909 -1.9292981e-08 -9.7956994e-09 -1.9196293e-08 -2.888695e-08 -330.43909 0 17914 -330.43909 -330.43909 9.1883585e-08 9.129808e-08 -7.8952628e-08 2.633053e-07 -330.43909 0 Loop time of 1.38043 on 1 procs for 1035 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 = -330.431864998 -330.439086756 -330.439086756 Force two-norm initial, final = 1.36358 3.6511e-10 Force max component initial, final = 1.22007 3.25838e-10 Final line search alpha, max atom move = 1 3.25838e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 83.95 Neigh | 0.037711 | 0.037711 | 0.037711 | 0.0 | 2.73 Comm | 0.028274 | 0.028274 | 0.028274 | 0.0 | 2.05 Output | 0.0089891 | 0.0089891 | 0.0089891 | 0.0 | 0.65 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.08 Other | | 0.1455 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17914 -330.34945 -330.34945 499.80198 320.23432 -132.59178 1311.7634 -330.34945 0 18000 -330.36122 -330.36122 -20.49187 -9.8204672 -42.785732 -8.8694116 -330.36122 0 18100 -330.3613 -330.3613 -11.61318 -19.090169 -0.753113 -14.996259 -330.3613 0 18200 -330.36131 -330.36131 0.42742036 0.42876698 0.54418617 0.30930794 -330.36131 0 18300 -330.36131 -330.36131 -0.0023413632 -0.010418563 0.0002305773 0.0031638959 -330.36131 0 18400 -330.36131 -330.36131 0.00058734498 -0.000351841 -0.00091957756 0.0030334535 -330.36131 0 18500 -330.36131 -330.36131 4.5931811e-06 6.0188068e-06 9.2962774e-06 -1.5355408e-06 -330.36131 0 18526 -330.36131 -330.36131 -1.2954137e-05 -1.193973e-05 -1.3513036e-05 -1.3409644e-05 -330.36131 0 Loop time of 0.754875 on 1 procs for 612 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349454555 -330.361305786 -330.361305786 Force two-norm initial, final = 1.74023 2.79325e-08 Force max component initial, final = 1.62422 1.6742e-08 Final line search alpha, max atom move = 1 1.6742e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60859 | 0.60859 | 0.60859 | 0.0 | 80.62 Neigh | 0.060666 | 0.060666 | 0.060666 | 0.0 | 8.04 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 2.14 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.08 Other | | 0.06872 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18526 -330.25428 -330.25428 534.86162 230.32702 -87.176692 1461.4345 -330.25428 0 18600 -330.26831 -330.26831 20.520017 27.004057 12.989235 21.56676 -330.26831 0 18700 -330.26844 -330.26844 -0.26731764 -0.33005895 -0.87643442 0.40454046 -330.26844 0 18800 -330.26844 -330.26844 0.068054893 0.023854817 0.5705056 -0.39019573 -330.26844 0 18900 -330.26844 -330.26844 0.10339004 0.12788396 0.25947501 -0.077188849 -330.26844 0 19000 -330.26844 -330.26844 -0.038489417 0.021469272 -0.020393271 -0.11654425 -330.26844 0 19100 -330.26844 -330.26844 -0.10755662 -0.1411295 -0.17273641 -0.0088039407 -330.26844 0 19200 -330.26844 -330.26844 -0.026590071 -0.021043283 -0.034974856 -0.023752074 -330.26844 0 19300 -330.26844 -330.26844 -0.0014809823 0.004994934 -0.0045389986 -0.0048988824 -330.26844 0 19400 -330.26844 -330.26844 -5.5953848e-05 -7.6490612e-05 -4.6896284e-05 -4.4474647e-05 -330.26844 0 19437 -330.26844 -330.26844 2.0546586e-05 -5.4772602e-06 4.5120439e-05 2.1996578e-05 -330.26844 0 Loop time of 0.724207 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 = -330.254275644 -330.268439626 -330.268439626 Force two-norm initial, final = 1.90458 6.28357e-08 Force max component initial, final = 1.81017 5.59168e-08 Final line search alpha, max atom move = 1 5.59168e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58423 | 0.58423 | 0.58423 | 0.0 | 80.67 Neigh | 0.053692 | 0.053692 | 0.053692 | 0.0 | 7.41 Comm | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.13 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.0626 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19437 -330.15349 -330.15349 542.12402 152.496 -43.679805 1517.5559 -330.15349 0 19500 -330.16795 -330.16795 -9.28911 -12.465276 2.5332783 -17.935332 -330.16795 0 19600 -330.16827 -330.16827 -10.932158 -7.796718 -14.008811 -10.990944 -330.16827 0 19700 -330.16828 -330.16828 0.70203667 1.7697804 -0.68646194 1.0227915 -330.16828 0 19800 -330.16828 -330.16828 -0.054221362 0.020574757 -0.10143639 -0.081802452 -330.16828 0 19886 -330.16828 -330.16828 -0.022533258 -0.028273692 -0.01562256 -0.023703522 -330.16828 0 Loop time of 0.390927 on 1 procs for 449 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153494893 -330.168279608 -330.168279608 Force two-norm initial, final = 1.96217 4.99744e-05 Force max component initial, final = 1.88038 3.50556e-05 Final line search alpha, max atom move = 1 3.50556e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29812 | 0.29812 | 0.29812 | 0.0 | 76.26 Neigh | 0.046183 | 0.046183 | 0.046183 | 0.0 | 11.81 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.35 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.11 Other | | 0.03302 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19886 -330.05378 -330.05378 539.75257 106.50585 -3.0261876 1515.778 -330.05378 0 19900 -330.06636 -330.06636 -195.53507 -346.5471 -154.33863 -85.719497 -330.06636 0 20000 -330.06797 -330.06797 5.8759084 12.02416 3.4320678 2.171497 -330.06797 0 20100 -330.06802 -330.06802 -1.2257604 -3.8083938 -0.024637134 0.1557498 -330.06802 0 20200 -330.06802 -330.06802 -0.066031938 0.58835582 -0.158662 -0.62778963 -330.06802 0 20300 -330.06802 -330.06802 -0.0012554869 0.0031516539 -0.00096840395 -0.0059497107 -330.06802 0 20400 -330.06802 -330.06802 -3.2225046e-07 -2.400613e-06 1.7888416e-06 -3.5497998e-07 -330.06802 0 20500 -330.06802 -330.06802 1.9455628e-08 -1.1541326e-07 -3.3877229e-08 2.0765737e-07 -330.06802 0 20513 -330.06802 -330.06802 7.0628689e-08 -1.202261e-07 3.2750551e-07 4.6066496e-09 -330.06802 0 Loop time of 0.509147 on 1 procs for 627 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 = -330.053778936 -330.068024427 -330.068024427 Force two-norm initial, final = 1.95357 4.35942e-10 Force max component initial, final = 1.87891 4.06137e-10 Final line search alpha, max atom move = 1 4.06137e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40936 | 0.40936 | 0.40936 | 0.0 | 80.40 Neigh | 0.03849 | 0.03849 | 0.03849 | 0.0 | 7.56 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 3.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.12 Other | | 0.04443 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20513 -329.9606 -329.9606 520.02748 75.545248 25.151459 1459.3857 -329.9606 0 20600 -329.97324 -329.97324 -43.628413 -71.001725 -25.526069 -34.357447 -329.97324 0 20700 -329.97335 -329.97335 0.66368058 -0.48779363 0.14781305 2.3310223 -329.97335 0 20800 -329.97336 -329.97336 1.0027615 1.4012222 0.54790519 1.0591571 -329.97336 0 20900 -329.97336 -329.97336 -0.32125642 -0.48930863 -0.43358016 -0.040880452 -329.97336 0 21000 -329.97336 -329.97336 0.33816983 0.21934327 0.29331776 0.50184847 -329.97336 0 21100 -329.97336 -329.97336 0.099671577 0.12783588 0.049337703 0.12184115 -329.97336 0 21200 -329.97336 -329.97336 0.10612946 0.11832269 0.24309294 -0.043027246 -329.97336 0 21300 -329.97336 -329.97336 -0.005120487 0.0028467949 0.039809312 -0.058017568 -329.97336 0 21400 -329.97336 -329.97336 0.051070363 0.04196062 0.061429367 0.049821101 -329.97336 0 21500 -329.97336 -329.97336 0.022319734 0.016255486 0.0018825977 0.048821117 -329.97336 0 21600 -329.97336 -329.97336 3.6674891e-05 -0.00038967223 -0.00026926295 0.00076895985 -329.97336 0 21700 -329.97336 -329.97336 1.9024195e-06 1.8321804e-05 1.1623474e-05 -2.423802e-05 -329.97336 0 21784 -329.97336 -329.97336 -1.5271968e-08 -2.6978181e-08 -2.3404477e-08 4.5667552e-09 -329.97336 0 Loop time of 1.13978 on 1 procs for 1271 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 = -329.960595553 -329.973356992 -329.973356992 Force two-norm initial, final = 1.87798 5.21501e-11 Force max component initial, final = 1.80974 3.3475e-11 Final line search alpha, max atom move = 1 3.3475e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96944 | 0.96944 | 0.96944 | 0.0 | 85.06 Neigh | 0.029257 | 0.029257 | 0.029257 | 0.0 | 2.57 Comm | 0.028576 | 0.028576 | 0.028576 | 0.0 | 2.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.11 Other | | 0.1111 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21784 -329.87676 -329.87676 471.74864 33.391175 32.855775 1348.999 -329.87676 0 21800 -329.8866 -329.8866 -2.9926937 -34.354383 0.9217967 24.454506 -329.8866 0 21900 -329.88733 -329.88733 -69.001715 -85.866863 -95.130185 -26.008096 -329.88733 0 22000 -329.88736 -329.88736 0.37825442 -0.44189886 -0.31053523 1.8871973 -329.88736 0 22100 -329.88736 -329.88736 0.64164224 0.99524633 -0.29520088 1.2248813 -329.88736 0 22200 -329.88736 -329.88736 0.17279499 0.19388388 0.058494082 0.26600701 -329.88736 0 22300 -329.88736 -329.88736 0.054422998 0.14042666 0.056485569 -0.033643232 -329.88736 0 22400 -329.88736 -329.88736 0.25523944 0.01531045 0.42884844 0.32155944 -329.88736 0 22467 -329.88736 -329.88736 -0.017251468 -0.031048355 -0.0089610112 -0.011745037 -329.88736 0 Loop time of 0.554321 on 1 procs for 683 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876761613 -329.887358322 -329.887358322 Force two-norm initial, final = 1.73361 8.01579e-05 Force max component initial, final = 1.67353 3.85389e-05 Final line search alpha, max atom move = 1 3.85389e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44784 | 0.44784 | 0.44784 | 0.0 | 80.79 Neigh | 0.038696 | 0.038696 | 0.038696 | 0.0 | 6.98 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 3.23 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.12 Other | | 0.04907 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22467 -329.80259 -329.80259 406.12644 -14.17069 29.228018 1203.322 -329.80259 0 22500 -329.81057 -329.81057 19.004426 -48.122377 74.442328 30.693326 -329.81057 0 22600 -329.81084 -329.81084 7.5733581 -10.341417 13.203292 19.858199 -329.81084 0 22700 -329.81084 -329.81084 2.9151528 4.0496939 2.627417 2.0683474 -329.81084 0 22800 -329.81084 -329.81084 -0.048017143 -0.041997434 -0.17023706 0.068183063 -329.81084 0 22900 -329.81084 -329.81084 -0.017159431 -0.03111283 -0.0013267852 -0.019038676 -329.81084 0 22972 -329.81084 -329.81084 0.00088368995 0.0011585647 0.0011373906 0.00035511453 -329.81084 0 Loop time of 0.515079 on 1 procs for 505 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802586287 -329.810844653 -329.810844653 Force two-norm initial, final = 1.54549 2.18517e-06 Force max component initial, final = 1.49337 1.43853e-06 Final line search alpha, max atom move = 1 1.43853e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41286 | 0.41286 | 0.41286 | 0.0 | 80.15 Neigh | 0.037334 | 0.037334 | 0.037334 | 0.0 | 7.25 Comm | 0.013023 | 0.013023 | 0.013023 | 0.0 | 2.53 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.09 Other | | 0.05133 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22972 -329.73768 -329.73768 341.10891 -46.966513 27.378913 1042.9143 -329.73768 0 23000 -329.74352 -329.74352 -70.322817 -41.664364 -63.689515 -105.61457 -329.74352 0 23100 -329.7438 -329.7438 -2.8157261 0.47518696 -2.6519381 -6.270427 -329.7438 0 23200 -329.7438 -329.7438 0.49813132 1.3843384 -0.46583776 0.57589335 -329.7438 0 23300 -329.7438 -329.7438 0.0091248979 0.023982675 -0.051833897 0.055225916 -329.7438 0 23400 -329.7438 -329.7438 5.8770059e-05 -0.00051398588 0.00024057463 0.00044972143 -329.7438 0 23500 -329.7438 -329.7438 3.0129387e-06 2.0362221e-05 -3.4949975e-06 -7.8284076e-06 -329.7438 0 23600 -329.7438 -329.7438 -2.4576161e-08 -5.9199811e-08 2.5452777e-08 -3.9981447e-08 -329.7438 0 23700 -329.7438 -329.7438 2.9497539e-08 6.5633178e-09 5.1841899e-08 3.0087401e-08 -329.7438 0 23713 -329.7438 -329.7438 -3.8947177e-09 -2.1809219e-09 -7.1094438e-10 -8.7922867e-09 -329.7438 0 Loop time of 0.712636 on 1 procs for 741 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737679531 -329.743802496 -329.743802496 Force two-norm initial, final = 1.34038 1.5804e-11 Force max component initial, final = 1.29472 1.09138e-11 Final line search alpha, max atom move = 1 1.09138e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59371 | 0.59371 | 0.59371 | 0.0 | 83.31 Neigh | 0.032319 | 0.032319 | 0.032319 | 0.0 | 4.54 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 2.65 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.10 Other | | 0.06682 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23713 -329.68197 -329.68197 282.96668 -58.939643 30.467098 877.3726 -329.68197 0 23800 -329.68626 -329.68626 30.022128 37.624968 29.221143 23.220272 -329.68626 0 23900 -329.68629 -329.68629 -0.5091255 -0.90455343 -0.32405899 -0.2987641 -329.68629 0 24000 -329.68629 -329.68629 -0.24231959 -0.19832992 -0.046197451 -0.4824314 -329.68629 0 24100 -329.68629 -329.68629 -1.0295153 -0.6338803 -1.5160067 -0.93865901 -329.68629 0 24184 -329.68629 -329.68629 0.019780022 0.025504368 0.0075356385 0.026300058 -329.68629 0 Loop time of 0.38982 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.68197366 -329.686285902 -329.686285902 Force two-norm initial, final = 1.12905 7.63924e-05 Force max component initial, final = 1.08951 3.26562e-05 Final line search alpha, max atom move = 1 3.26562e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31504 | 0.31504 | 0.31504 | 0.0 | 80.82 Neigh | 0.027341 | 0.027341 | 0.027341 | 0.0 | 7.01 Comm | 0.012381 | 0.012381 | 0.012381 | 0.0 | 3.18 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.11 Other | | 0.03454 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 69 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 : 24184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24184 -329.63575 -329.63575 230.73075 -52.952194 35.130419 710.01402 -329.63575 0 24200 -329.6383 -329.6383 -159.1366 -195.3469 -123.87808 -158.18483 -329.6383 0 24300 -329.63858 -329.63858 0.51770006 7.4750331 -2.7033921 -3.2185408 -329.63858 0 24400 -329.63859 -329.63859 -0.54809575 -0.48199602 -0.66959313 -0.49269809 -329.63859 0 24500 -329.63859 -329.63859 -0.003765231 -0.0042015832 -0.00020765523 -0.0068864547 -329.63859 0 24600 -329.63859 -329.63859 -0.0042640479 -0.011215757 -0.00566339 0.0040870036 -329.63859 0 24700 -329.63859 -329.63859 -1.1907545e-05 7.5098806e-06 -4.2703378e-05 -5.2913669e-07 -329.63859 0 24797 -329.63859 -329.63859 4.7705521e-08 -1.7279772e-06 2.5355505e-07 1.6175387e-06 -329.63859 0 Loop time of 0.510516 on 1 procs for 613 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63575436 -329.638586619 -329.638586619 Force two-norm initial, final = 0.914621 5.51718e-09 Force max component initial, final = 0.881896 2.14695e-09 Final line search alpha, max atom move = 1 2.14695e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41002 | 0.41002 | 0.41002 | 0.0 | 80.31 Neigh | 0.042078 | 0.042078 | 0.042078 | 0.0 | 8.24 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04262 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24797 -329.59953 -329.59953 182.74697 -31.155089 36.467342 542.92867 -329.59953 0 24800 -329.59977 -329.59977 222.87357 184.11079 156.28834 328.22159 -329.59977 0 24900 -329.60119 -329.60119 -0.80609634 -10.998614 10.103198 -1.5228728 -329.60119 0 25000 -329.6012 -329.6012 -0.10694385 -0.53994003 0.53281922 -0.31371074 -329.6012 0 25100 -329.6012 -329.6012 0.017660877 0.0027872243 -0.064932712 0.11512812 -329.6012 0 25200 -329.6012 -329.6012 -0.14162073 -0.21145504 -0.074810485 -0.13859665 -329.6012 0 25300 -329.6012 -329.6012 -2.7920478e-05 6.9350496e-05 -0.00040092276 0.00024781083 -329.6012 0 25400 -329.6012 -329.6012 -3.8657424e-07 -1.7425675e-06 -2.4152654e-06 2.9981102e-06 -329.6012 0 25455 -329.6012 -329.6012 1.1698144e-06 6.1346841e-07 1.7788718e-06 1.1171028e-06 -329.6012 0 Loop time of 0.638597 on 1 procs for 658 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.59952986 -329.601203645 -329.601203645 Force two-norm initial, final = 0.699374 2.81303e-09 Force max component initial, final = 0.674497 2.21022e-09 Final line search alpha, max atom move = 1 2.21022e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51058 | 0.51058 | 0.51058 | 0.0 | 79.95 Neigh | 0.035986 | 0.035986 | 0.035986 | 0.0 | 5.64 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 2.60 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.10 Other | | 0.07469 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25455 -329.57408 -329.57408 136.12754 0.48842493 31.517536 376.37667 -329.57408 0 25500 -329.57487 -329.57487 -2.9131659 -0.15841889 -4.7328803 -3.8481984 -329.57487 0 25600 -329.5749 -329.5749 -0.13660871 2.4549852 0.27195557 -3.1367669 -329.5749 0 25700 -329.5749 -329.5749 -0.097565607 -0.33466488 0.18926314 -0.14729508 -329.5749 0 25800 -329.5749 -329.5749 -0.067775418 -0.047433179 -0.081188224 -0.074704852 -329.5749 0 25900 -329.5749 -329.5749 0.010913386 -0.01107059 0.025412708 0.018398041 -329.5749 0 26000 -329.5749 -329.5749 0.038733824 0.030442925 0.033665973 0.052092575 -329.5749 0 26100 -329.5749 -329.5749 0.0038624903 0.0042262434 -0.0056345291 0.012995757 -329.5749 0 26193 -329.5749 -329.5749 0.0053644992 0.014675935 0.01112369 -0.009706128 -329.5749 0 Loop time of 0.692196 on 1 procs for 738 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.574076187 -329.574897784 -329.574897784 Force two-norm initial, final = 0.484794 2.61568e-05 Force max component initial, final = 0.467661 1.82381e-05 Final line search alpha, max atom move = 1 1.82381e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58219 | 0.58219 | 0.58219 | 0.0 | 84.11 Neigh | 0.020581 | 0.020581 | 0.020581 | 0.0 | 2.97 Comm | 0.033133 | 0.033133 | 0.033133 | 0.0 | 4.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.05545 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26193 -329.5603 -329.5603 80.846403 18.349814 19.292692 204.8967 -329.5603 0 26200 -329.56046 -329.56046 -10.672484 -3.3895296 -3.1409071 -25.487016 -329.56046 0 26300 -329.56055 -329.56055 0.6480785 0.1613654 1.19594 0.58693006 -329.56055 0 26400 -329.56055 -329.56055 0.42484655 0.28215308 0.14989037 0.8424962 -329.56055 0 26500 -329.56055 -329.56055 0.3387483 -0.11216745 0.18925128 0.93916107 -329.56055 0 26600 -329.56055 -329.56055 -0.25643008 -0.29431944 -0.167902 -0.30706881 -329.56055 0 26700 -329.56055 -329.56055 -0.020087505 -0.027110958 -0.019735969 -0.013415588 -329.56055 0 26800 -329.56055 -329.56055 -0.0085114143 -0.012208277 -0.0079072936 -0.0054186725 -329.56055 0 26900 -329.56055 -329.56055 -0.00010079638 0.0023687019 0.0044359397 -0.0071070308 -329.56055 0 27000 -329.56055 -329.56055 -1.4450831e-07 3.8585114e-07 4.9408619e-07 -1.3134623e-06 -329.56055 0 27100 -329.56055 -329.56055 3.9961733e-09 4.3982432e-09 -7.2197082e-09 1.4809985e-08 -329.56055 0 27156 -329.56055 -329.56055 -5.4128596e-09 -4.0983902e-09 -9.2347724e-09 -2.9054161e-09 -329.56055 0 Loop time of 0.91404 on 1 procs for 963 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560295003 -329.560552884 -329.560552884 Force two-norm initial, final = 0.26549 1.71292e-11 Force max component initial, final = 0.254623 1.14768e-11 Final line search alpha, max atom move = 1 1.14768e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7928 | 0.7928 | 0.7928 | 0.0 | 86.74 Neigh | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.58 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 2.38 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Other | | 0.08401 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 27156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27156 -329.55873 -329.55873 10.774132 4.5752885 1.687807 26.059301 -329.55873 0 27200 -329.55874 -329.55874 -2.247409 1.6775464 -3.8197469 -4.6000264 -329.55874 0 27300 -329.55874 -329.55874 -0.067603801 -0.058430686 -0.13982274 -0.0045579764 -329.55874 0 27400 -329.55874 -329.55874 -0.041048242 -0.059167329 -0.11632197 0.052344578 -329.55874 0 27500 -329.55874 -329.55874 -0.008458957 -0.0046800518 -0.036198097 0.015501278 -329.55874 0 27600 -329.55874 -329.55874 -1.3174317e-05 -6.0315388e-05 3.3442248e-05 -1.2649812e-05 -329.55874 0 27631 -329.55874 -329.55874 0.00043610825 0.00045368627 0.00045173144 0.00040290703 -329.55874 0 Loop time of 0.346816 on 1 procs for 475 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.558725842 -329.558744644 -329.558744644 Force two-norm initial, final = 0.0376214 9.43098e-07 Force max component initial, final = 0.0323862 5.63839e-07 Final line search alpha, max atom move = 1 5.63839e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29903 | 0.29903 | 0.29903 | 0.0 | 86.22 Neigh | 0.0045443 | 0.0045443 | 0.0045443 | 0.0 | 1.31 Comm | 0.010212 | 0.010212 | 0.010212 | 0.0 | 2.94 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.12 Other | | 0.03251 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 14 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 : 27631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27631 -329.56941 -329.56941 -60.859483 -16.167972 -16.843212 -149.56727 -329.56941 0 27700 -329.56955 -329.56955 -0.43739246 -0.55730119 -1.926901 1.1720248 -329.56955 0 27800 -329.56955 -329.56955 0.099721988 0.3468447 0.0203426 -0.06802134 -329.56955 0 27900 -329.56955 -329.56955 0.45637657 0.51300988 0.18811122 0.66800861 -329.56955 0 28000 -329.56955 -329.56955 -0.035036664 0.061832157 -0.041307996 -0.12563415 -329.56955 0 28100 -329.56955 -329.56955 1.6024149e-06 0.00059437063 -0.00092732799 0.00033776461 -329.56955 0 28200 -329.56955 -329.56955 3.8553941e-08 -1.1435445e-06 8.3969287e-07 4.1951344e-07 -329.56955 0 28300 -329.56955 -329.56955 -2.5894173e-08 -4.9976187e-08 -2.1653296e-08 -6.0530363e-09 -329.56955 0 28373 -329.56955 -329.56955 2.8932384e-10 -2.4012129e-09 2.5911058e-09 6.7807868e-10 -329.56955 0 Loop time of 0.571094 on 1 procs for 742 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.569405046 -329.569554774 -329.569554774 Force two-norm initial, final = 0.194791 5.67108e-12 Force max component initial, final = 0.185882 3.22006e-12 Final line search alpha, max atom move = 1 3.22006e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48712 | 0.48712 | 0.48712 | 0.0 | 85.30 Neigh | 0.012038 | 0.012038 | 0.012038 | 0.0 | 2.11 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 3.02 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.12 Other | | 0.05387 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 28373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28373 -329.59197 -329.59197 -116.85222 -9.2678118 -31.464818 -309.82403 -329.59197 0 28400 -329.59253 -329.59253 -3.8159568 22.361065 2.4122457 -36.221182 -329.59253 0 28500 -329.59257 -329.59257 3.3628151 7.2385248 0.11051061 2.73941 -329.59257 0 28600 -329.59257 -329.59257 -0.087370501 -0.29357587 -0.36632467 0.39778904 -329.59257 0 28700 -329.59257 -329.59257 -0.016235014 -0.09578854 -0.090202952 0.13728645 -329.59257 0 28800 -329.59257 -329.59257 -0.040148233 -0.028953827 -0.049983555 -0.041507317 -329.59257 0 28900 -329.59257 -329.59257 -0.0034815295 -0.03744409 0.033619219 -0.0066197176 -329.59257 0 29000 -329.59257 -329.59257 -0.0020152683 -0.023303068 0.022240791 -0.0049835276 -329.59257 0 29100 -329.59257 -329.59257 2.5386752e-05 -1.9736813e-05 0.00010368404 -7.7869742e-06 -329.59257 0 29200 -329.59257 -329.59257 -7.2299701e-06 -1.8995013e-05 2.2297609e-06 -4.924658e-06 -329.59257 0 29267 -329.59257 -329.59257 -2.276561e-07 -6.3049448e-07 2.1000878e-07 -2.6248259e-07 -329.59257 0 Loop time of 0.860678 on 1 procs for 894 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 = -329.591967388 -329.592572945 -329.592572945 Force two-norm initial, final = 0.400098 8.96154e-10 Force max component initial, final = 0.385026 7.83432e-10 Final line search alpha, max atom move = 1 7.83432e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70988 | 0.70988 | 0.70988 | 0.0 | 82.48 Neigh | 0.026162 | 0.026162 | 0.026162 | 0.0 | 3.04 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 2.46 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.1025 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29267 -329.62569 -329.62569 -158.93857 19.092834 -39.189463 -456.71909 -329.62569 0 29300 -329.62696 -329.62696 2.565958 3.3763126 8.995533 -4.6739716 -329.62696 0 29400 -329.62701 -329.62701 -2.3771158 0.7261547 -1.5840142 -6.2734878 -329.62701 0 29500 -329.62701 -329.62701 0.13431872 -0.0028442873 -0.17395411 0.57975455 -329.62701 0 29600 -329.62701 -329.62701 0.15226896 -0.21157505 0.30741136 0.36097056 -329.62701 0 29700 -329.62701 -329.62701 -0.23013336 -0.28752521 -0.19230635 -0.21056854 -329.62701 0 29749 -329.62701 -329.62701 -0.00012873719 -0.0033866271 0.0015876881 0.0014127274 -329.62701 0 Loop time of 0.730077 on 1 procs for 482 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.625687882 -329.627012844 -329.627012844 Force two-norm initial, final = 0.588962 6.72449e-06 Force max component initial, final = 0.567513 4.20729e-06 Final line search alpha, max atom move = 1 4.20729e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5949 | 0.5949 | 0.5949 | 0.0 | 81.48 Neigh | 0.060313 | 0.060313 | 0.060313 | 0.0 | 8.26 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 3.68 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.06 Other | | 0.04749 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 53 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 : 29749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29749 -329.66986 -329.66986 -199.02977 42.410603 -39.764779 -599.73512 -329.66986 0 29800 -329.67213 -329.67213 18.403492 7.5083479 29.922688 17.779439 -329.67213 0 29900 -329.67218 -329.67218 -1.3995811 -5.821669 2.7258394 -1.1029137 -329.67218 0 30000 -329.67218 -329.67218 0.8374219 0.18748013 1.1280516 1.1967339 -329.67218 0 30100 -329.67218 -329.67218 0.11917249 0.11848318 0.10369591 0.13533838 -329.67218 0 30200 -329.67218 -329.67218 -0.023918307 -0.12912105 0.025461033 0.031905098 -329.67218 0 30300 -329.67218 -329.67218 0.00080613729 -0.0020545155 0.001981903 0.0024910244 -329.67218 0 30400 -329.67218 -329.67218 -6.3324325e-05 -0.00012560095 -4.8912201e-05 -1.5459823e-05 -329.67218 0 30500 -329.67218 -329.67218 -1.0879302e-05 -1.0260762e-05 -1.123643e-05 -1.1140714e-05 -329.67218 0 30536 -329.67218 -329.67218 7.5106368e-08 8.614682e-08 9.6293259e-08 4.2879023e-08 -329.67218 0 Loop time of 0.958949 on 1 procs for 787 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.669864946 -329.672182105 -329.672182105 Force two-norm initial, final = 0.773175 1.74402e-10 Force max component initial, final = 0.745108 1.19617e-10 Final line search alpha, max atom move = 1 1.19617e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81511 | 0.81511 | 0.81511 | 0.0 | 85.00 Neigh | 0.051417 | 0.051417 | 0.051417 | 0.0 | 5.36 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 1.98 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.08 Other | | 0.07259 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30536 -329.72419 -329.72419 -242.92582 49.640233 -35.087286 -743.33042 -329.72419 0 30600 -329.72775 -329.72775 3.5562705 10.72755 16.616441 -16.675179 -329.72775 0 30700 -329.72781 -329.72781 -2.7351664 -3.6423332 -1.9974744 -2.5656916 -329.72781 0 30800 -329.72781 -329.72781 -1.0544046 -1.1921966 -1.6635285 -0.3074886 -329.72781 0 30900 -329.72781 -329.72781 -0.040096983 0.18073518 0.11912103 -0.42014717 -329.72781 0 31000 -329.72781 -329.72781 -0.0090652066 0.01173446 -0.00051871958 -0.03841136 -329.72781 0 31100 -329.72781 -329.72781 -0.0028640936 0.0061322042 -0.0025167411 -0.012207744 -329.72781 0 31200 -329.72781 -329.72781 -0.00038119493 -0.00033096281 -0.00094622944 0.00013360747 -329.72781 0 31300 -329.72781 -329.72781 -5.6087251e-07 -3.4230118e-07 -4.2633196e-07 -9.1398438e-07 -329.72781 0 31351 -329.72781 -329.72781 -3.2584214e-09 6.0535841e-09 -2.3793332e-09 -1.3449515e-08 -329.72781 0 Loop time of 0.753721 on 1 procs for 815 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 = -329.724190498 -329.727807535 -329.727807535 Force two-norm initial, final = 0.956604 4.27402e-11 Force max component initial, final = 0.923334 1.67078e-11 Final line search alpha, max atom move = 1 1.67078e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58645 | 0.58645 | 0.58645 | 0.0 | 77.81 Neigh | 0.042095 | 0.042095 | 0.042095 | 0.0 | 5.58 Comm | 0.051713 | 0.051713 | 0.051713 | 0.0 | 6.86 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.07259 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31351 -329.78878 -329.78878 -291.14247 41.285612 -29.076793 -885.63623 -329.78878 0 31400 -329.79386 -329.79386 -3.3626306 -1.7332712 -12.897431 4.5428106 -329.79386 0 31500 -329.79401 -329.79401 1.7380034 1.746632 1.479525 1.9878533 -329.79401 0 31600 -329.79401 -329.79401 0.50106128 0.61430524 -0.2063609 1.0952395 -329.79401 0 31700 -329.79401 -329.79401 0.087352662 0.065751329 0.0050307459 0.19127591 -329.79401 0 31800 -329.79401 -329.79401 -0.021920601 -0.29207054 0.030505111 0.19580363 -329.79401 0 31900 -329.79401 -329.79401 -0.00010714503 0.0010471016 -0.00028687697 -0.0010816597 -329.79401 0 32000 -329.79401 -329.79401 -4.1322105e-06 -1.3964904e-06 -8.8210447e-06 -2.1790963e-06 -329.79401 0 32100 -329.79401 -329.79401 5.9777352e-08 1.3401441e-07 3.9109206e-07 -3.4577442e-07 -329.79401 0 32198 -329.79401 -329.79401 4.4488367e-09 4.3679149e-09 4.9488448e-09 4.0297503e-09 -329.79401 0 Loop time of 0.602954 on 1 procs for 847 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788777452 -329.794013537 -329.794013537 Force two-norm initial, final = 1.1374 1.16373e-11 Force max component initial, final = 1.09984 6.14425e-12 Final line search alpha, max atom move = 1 6.14425e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50114 | 0.50114 | 0.50114 | 0.0 | 83.11 Neigh | 0.029261 | 0.029261 | 0.029261 | 0.0 | 4.85 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 3.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05291 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32198 -329.86407 -329.86407 -342.71441 16.780613 -26.344265 -1018.5796 -329.86407 0 32200 -329.8647 -329.8647 -78.889334 -120.94446 -129.53679 13.813245 -329.8647 0 32300 -329.87113 -329.87113 9.2517563 -0.17882782 13.737188 14.196909 -329.87113 0 32400 -329.87118 -329.87118 1.1040299 0.95748318 0.97263242 1.3819741 -329.87118 0 32500 -329.87118 -329.87118 0.62155481 0.38741254 0.73614588 0.74110601 -329.87118 0 32600 -329.87119 -329.87119 0.11021013 -0.16834832 0.19490215 0.30407657 -329.87119 0 32700 -329.87119 -329.87119 0.09502515 0.42509334 -0.25090061 0.11088273 -329.87119 0 32800 -329.87119 -329.87119 0.015491492 -0.01774939 0.025215259 0.039008606 -329.87119 0 32900 -329.87119 -329.87119 0.16961907 0.14320092 0.18930371 0.17635257 -329.87119 0 33000 -329.87119 -329.87119 0.0023402121 -0.00054703399 0.0011663541 0.0064013162 -329.87119 0 33100 -329.87119 -329.87119 2.9626094e-05 6.7980948e-05 4.1600927e-05 -2.0703594e-05 -329.87119 0 33200 -329.87119 -329.87119 2.4512067e-05 1.8945597e-05 3.4014141e-05 2.0576464e-05 -329.87119 0 33300 -329.87119 -329.87119 6.8413296e-08 1.0863185e-07 7.1839144e-09 8.942412e-08 -329.87119 0 33346 -329.87119 -329.87119 4.2386339e-08 2.9141085e-08 4.9944775e-08 4.8073157e-08 -329.87119 0 Loop time of 0.832681 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.864069889 -329.871185321 -329.871185321 Force two-norm initial, final = 1.30667 9.59774e-11 Force max component initial, final = 1.26459 6.19878e-11 Final line search alpha, max atom move = 1 6.19878e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69182 | 0.69182 | 0.69182 | 0.0 | 83.08 Neigh | 0.03955 | 0.03955 | 0.03955 | 0.0 | 4.75 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 3.10 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.03 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.12 Other | | 0.07426 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33346 -329.95047 -329.95047 -391.81605 -20.521399 -27.71038 -1127.2164 -329.95047 0 33400 -329.95933 -329.95933 -2.5354233 4.0671289 -4.2743166 -7.3990823 -329.95933 0 33500 -329.95951 -329.95951 -4.1879857 2.0725995 -1.8669282 -12.769628 -329.95951 0 33600 -329.95952 -329.95952 -0.16182078 -0.43035622 -0.25543605 0.20032992 -329.95952 0 33700 -329.95952 -329.95952 -0.65850197 -0.58245392 -0.81940182 -0.57365018 -329.95952 0 33800 -329.95952 -329.95952 -0.00028999837 1.0100634e-05 0.0064070864 -0.0072871821 -329.95952 0 33900 -329.95952 -329.95952 -1.4993316e-05 -0.00031109158 0.00046103381 -0.00019492218 -329.95952 0 34000 -329.95952 -329.95952 -7.6804143e-06 -0.00037861063 0.00018023591 0.00017533348 -329.95952 0 34100 -329.95952 -329.95952 -1.9336238e-05 -2.2578468e-05 -2.4540414e-05 -1.0889833e-05 -329.95952 0 34197 -329.95952 -329.95952 -3.3886251e-09 1.2878628e-09 -3.4901033e-09 -7.9636348e-09 -329.95952 0 Loop time of 0.646969 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.95046555 -329.959519991 -329.959519991 Force two-norm initial, final = 1.44705 2.28262e-11 Force max component initial, final = 1.399 9.88533e-12 Final line search alpha, max atom move = 1 9.88533e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53328 | 0.53328 | 0.53328 | 0.0 | 82.43 Neigh | 0.033716 | 0.033716 | 0.033716 | 0.0 | 5.21 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 3.19 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.12 Other | | 0.05841 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34197 -330.04736 -330.04736 -425.70998 -56.500816 -24.904272 -1195.7248 -330.04736 0 34200 -330.04873 -330.04873 487.40171 198.78276 178.83835 1084.584 -330.04873 0 34300 -330.05805 -330.05805 -1.1827192 5.1451621 -6.9316269 -1.7616927 -330.05805 0 34400 -330.05807 -330.05807 -0.16823379 -0.49941947 -0.51703765 0.51175574 -330.05807 0 34500 -330.05807 -330.05807 -0.27848895 -0.74790907 0.75201911 -0.83957688 -330.05807 0 34600 -330.05807 -330.05807 0.33350552 0.018832677 0.39261282 0.58907107 -330.05807 0 34700 -330.05807 -330.05807 0.34126955 0.85840165 -0.075722723 0.24112972 -330.05807 0 34800 -330.05807 -330.05807 0.12408048 0.25423682 0.080276779 0.037727858 -330.05807 0 34900 -330.05807 -330.05807 0.025878468 0.13081112 -0.11392518 0.060749462 -330.05807 0 35000 -330.05807 -330.05807 0.00031739488 -0.0001016342 0.0015741011 -0.00052028223 -330.05807 0 35022 -330.05807 -330.05807 -0.001085907 -0.0027791192 -0.0005752122 9.6610239e-05 -330.05807 0 Loop time of 0.621489 on 1 procs for 825 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.047359869 -330.058069598 -330.058069598 Force two-norm initial, final = 1.53838 5.10717e-06 Force max component initial, final = 1.48348 3.44597e-06 Final line search alpha, max atom move = 1 3.44597e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51061 | 0.51061 | 0.51061 | 0.0 | 82.16 Neigh | 0.034413 | 0.034413 | 0.034413 | 0.0 | 5.54 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 3.19 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.12 Other | | 0.0557 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35022 -330.15183 -330.15183 -432.26449 -76.91149 -5.4759889 -1214.406 -330.15183 0 35100 -330.16345 -330.16345 -12.21119 -6.7287686 0.99075439 -30.895555 -330.16345 0 35200 -330.16354 -330.16354 0.16445112 -1.8961891 1.0833226 1.3062199 -330.16354 0 35300 -330.16355 -330.16355 -1.4399728 -1.6952904 -1.6084808 -1.0161472 -330.16355 0 35400 -330.16355 -330.16355 -0.085473188 -0.72121241 0.37477181 0.090021037 -330.16355 0 35500 -330.16355 -330.16355 0.48991906 1.0568959 0.34500974 0.067851503 -330.16355 0 35600 -330.16355 -330.16355 0.040543828 -0.11199663 0.17052395 0.06310416 -330.16355 0 35700 -330.16355 -330.16355 -0.069379053 0.022041368 -0.084629117 -0.14554941 -330.16355 0 35800 -330.16355 -330.16355 -0.00027109163 -0.0090176856 0.0027028287 0.0055015821 -330.16355 0 35900 -330.16355 -330.16355 -0.0015360385 -0.0021622052 -0.0010207806 -0.0014251296 -330.16355 0 36000 -330.16355 -330.16355 -1.3325406e-06 -2.5329979e-06 -3.6301448e-09 -1.4609936e-06 -330.16355 0 36100 -330.16355 -330.16355 -2.2431557e-08 -1.2604634e-07 1.1948848e-07 -6.0736816e-08 -330.16355 0 36136 -330.16355 -330.16355 3.1822561e-09 -1.3658948e-08 2.1308063e-08 1.8976533e-09 -330.16355 0 Loop time of 0.796649 on 1 procs for 1114 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 = -330.151829559 -330.163546096 -330.163546096 Force two-norm initial, final = 1.56603 5.42169e-11 Force max component initial, final = 1.50608 2.64152e-11 Final line search alpha, max atom move = 1 2.64152e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67162 | 0.67162 | 0.67162 | 0.0 | 84.31 Neigh | 0.027048 | 0.027048 | 0.027048 | 0.0 | 3.40 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 3.05 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.12 Other | | 0.07248 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36136 -330.25813 -330.25813 -414.67859 -93.283675 29.785378 -1180.5375 -330.25813 0 36200 -330.26977 -330.26977 -44.144018 -31.045458 -42.676404 -58.710192 -330.26977 0 36300 -330.26998 -330.26998 0.84330561 -0.20580146 0.79390354 1.9418147 -330.26998 0 36400 -330.26998 -330.26998 -0.69370518 0.06931217 -1.6545012 -0.49592651 -330.26998 0 36500 -330.26999 -330.26999 -0.387633 -0.52456173 -0.24849191 -0.38984535 -330.26999 0 36600 -330.26999 -330.26999 0.013389792 -0.043328475 0.15675931 -0.073261463 -330.26999 0 36636 -330.26999 -330.26999 -0.0073763909 -0.013812361 -0.0025457644 -0.0057710471 -330.26999 0 Loop time of 0.387743 on 1 procs for 500 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 = -330.258134091 -330.269985249 -330.269985249 Force two-norm initial, final = 1.52678 2.87758e-05 Force max component initial, final = 1.46353 1.71138e-05 Final line search alpha, max atom move = 1 1.71138e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30008 | 0.30008 | 0.30008 | 0.0 | 77.39 Neigh | 0.041497 | 0.041497 | 0.041497 | 0.0 | 10.70 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 3.39 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.11 Other | | 0.03253 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36636 -330.35871 -330.35871 -380.79518 -125.69344 70.064739 -1086.7568 -330.35871 0 36700 -330.36944 -330.36944 -11.73013 6.047605 -6.1982328 -35.039762 -330.36944 0 36800 -330.36961 -330.36961 2.6034886 12.521037 -8.8801217 4.169551 -330.36961 0 36900 -330.36962 -330.36962 3.3334516 3.526538 3.2453003 3.2285164 -330.36962 0 37000 -330.36962 -330.36962 0.025849755 0.0011908153 0.11391567 -0.03755722 -330.36962 0 37100 -330.36962 -330.36962 -0.0007378303 0.003756559 -0.012183929 0.0062138788 -330.36962 0 37200 -330.36962 -330.36962 -4.5866523e-06 -1.436633e-06 8.8481054e-05 -0.00010080438 -330.36962 0 37235 -330.36962 -330.36962 3.7617097e-05 4.7178481e-05 3.5635642e-05 3.0037167e-05 -330.36962 0 Loop time of 0.439992 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 = -330.358708959 -330.369624396 -330.369624396 Force two-norm initial, final = 1.41444 9.04427e-08 Force max component initial, final = 1.3468 5.8439e-08 Final line search alpha, max atom move = 1 5.8439e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35871 | 0.35871 | 0.35871 | 0.0 | 81.53 Neigh | 0.027863 | 0.027863 | 0.027863 | 0.0 | 6.33 Comm | 0.014008 | 0.014008 | 0.014008 | 0.0 | 3.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.11 Other | | 0.03879 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37235 -330.44533 -330.44533 -323.22713 -168.73708 110.47643 -911.42073 -330.44533 0 37300 -330.45374 -330.45374 -46.627137 -4.2380509 -73.256927 -62.386433 -330.45374 0 37400 -330.45394 -330.45394 0.89174674 3.2605219 -0.91444302 0.32916136 -330.45394 0 37500 -330.45394 -330.45394 -0.36228389 0.4794207 -1.6966097 0.13033734 -330.45394 0 37600 -330.45395 -330.45395 1.2593528 1.2076809 0.53874167 2.0316359 -330.45395 0 37700 -330.45395 -330.45395 -0.0098272601 -0.018703892 -0.0045765357 -0.0062013526 -330.45395 0 37800 -330.45395 -330.45395 5.939168e-06 3.0756521e-06 7.2250315e-06 7.5168205e-06 -330.45395 0 37900 -330.45395 -330.45395 2.831908e-10 -5.5183306e-08 -6.6317628e-08 1.2235051e-07 -330.45395 0 37932 -330.45395 -330.45395 -9.1781203e-09 -1.0130543e-08 -9.0999568e-09 -8.3038613e-09 -330.45395 0 Loop time of 0.502648 on 1 procs for 697 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44533102 -330.453945361 -330.453945361 Force two-norm initial, final = 1.2049 2.3521e-11 Force max component initial, final = 1.12916 1.25463e-11 Final line search alpha, max atom move = 1 1.25463e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41173 | 0.41173 | 0.41173 | 0.0 | 81.91 Neigh | 0.030265 | 0.030265 | 0.030265 | 0.0 | 6.02 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 3.15 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.0441 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37932 -330.51023 -330.51023 -224.50399 -194.32033 150.61994 -629.81157 -330.51023 0 38000 -330.51496 -330.51496 -12.923563 -28.139608 0.7366761 -11.367757 -330.51496 0 38100 -330.51509 -330.51509 -0.74427782 3.7632184 -6.0490282 0.052976324 -330.51509 0 38200 -330.5151 -330.5151 -1.318451 -1.8739595 -1.921599 -0.15979435 -330.5151 0 38300 -330.5151 -330.5151 0.42640598 -0.073808562 1.2110243 0.14200226 -330.5151 0 38400 -330.5151 -330.5151 0.53910908 1.0362291 0.7926635 -0.21156533 -330.5151 0 38500 -330.5151 -330.5151 0.49063715 0.75778826 0.27054244 0.44358074 -330.5151 0 38600 -330.51511 -330.51511 0.070567364 0.34491255 0.12614256 -0.25935302 -330.51511 0 38700 -330.51511 -330.51511 -0.078615701 -0.018216519 -0.13439288 -0.083237705 -330.51511 0 38800 -330.51511 -330.51511 -0.00688345 -0.0072372512 -0.0046067145 -0.0088063842 -330.51511 0 38900 -330.51511 -330.51511 -0.00061990165 -0.0016252652 0.00082131098 -0.0010557507 -330.51511 0 39000 -330.51511 -330.51511 -1.4198235e-06 3.734666e-05 -1.1424297e-05 -3.0181833e-05 -330.51511 0 39028 -330.51511 -330.51511 -0.00020209444 -0.00021438274 -0.0001893576 -0.00020254297 -330.51511 0 Loop time of 0.879631 on 1 procs for 1096 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 = -330.510228269 -330.515105059 -330.515105059 Force two-norm initial, final = 0.871444 4.97091e-07 Force max component initial, final = 0.780069 2.65485e-07 Final line search alpha, max atom move = 1 2.65485e-07 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70712 | 0.70712 | 0.70712 | 0.0 | 80.39 Neigh | 0.063598 | 0.063598 | 0.063598 | 0.0 | 7.23 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.24 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.12 Other | | 0.07912 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39028 -330.54829 -330.54829 -98.361991 -190.77412 187.41659 -291.72844 -330.54829 0 39100 -330.54955 -330.54955 5.9593962 -0.89366024 13.871231 4.9006181 -330.54955 0 39200 -330.54958 -330.54958 4.362599 2.848477 5.6879098 4.5514103 -330.54958 0 39300 -330.54958 -330.54958 -0.10436253 -0.092162128 0.0084950798 -0.22942054 -330.54958 0 39400 -330.54958 -330.54958 0.1174147 0.19094674 0.061761208 0.099536137 -330.54958 0 39500 -330.54958 -330.54958 -0.040532745 0.066229569 -0.087189192 -0.10063861 -330.54958 0 39600 -330.54958 -330.54958 -0.0060724996 -0.012744813 -0.011111557 0.0056388705 -330.54958 0 39700 -330.54958 -330.54958 0.026650963 0.0085653125 0.025997378 0.045390198 -330.54958 0 39709 -330.54958 -330.54958 0.05034697 0.043619095 0.043655261 0.063766554 -330.54958 0 Loop time of 0.55405 on 1 procs for 681 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 = -330.548286611 -330.549576535 -330.549576535 Force two-norm initial, final = 0.504287 0.000111499 Force max component initial, final = 0.361253 7.89745e-05 Final line search alpha, max atom move = 1 7.89745e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4608 | 0.4608 | 0.4608 | 0.0 | 83.17 Neigh | 0.028128 | 0.028128 | 0.028128 | 0.0 | 5.08 Comm | 0.016647 | 0.016647 | 0.016647 | 0.0 | 3.00 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04776 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 68 Dangerous builds = 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 : 39709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39709 -330.55974 -330.55974 -19.662503 -204.735 212.25612 -66.508625 -330.55974 0 39800 -330.5599 -330.5599 2.8776144 -1.3840907 6.9653196 3.0516144 -330.5599 0 39900 -330.5599 -330.5599 0.11017524 0.32865064 -0.082927228 0.084802298 -330.5599 0 40000 -330.5599 -330.5599 0.32997457 0.55979637 0.06501097 0.36511638 -330.5599 0 40100 -330.5599 -330.5599 -0.036201758 -0.07564747 -0.015818306 -0.017139498 -330.5599 0 40200 -330.5599 -330.5599 -0.22922098 -0.031864649 -0.36652084 -0.28927743 -330.5599 0 40300 -330.5599 -330.5599 -0.019316616 -0.0037752582 -0.063466648 0.0092920578 -330.5599 0 40400 -330.5599 -330.5599 -0.053473134 -0.06060963 -0.059552993 -0.040256778 -330.5599 0 40500 -330.5599 -330.5599 -0.0005827927 0.0058022024 -0.0083565174 0.00080593682 -330.5599 0 40572 -330.5599 -330.5599 -3.2636534e-07 1.6821479e-05 -2.0240809e-05 2.4402342e-06 -330.5599 0 Loop time of 0.560725 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.559744515 -330.559901068 -330.559901068 Force two-norm initial, final = 0.375645 5.18704e-08 Force max component initial, final = 0.262815 2.50539e-08 Final line search alpha, max atom move = 1 2.50539e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48873 | 0.48873 | 0.48873 | 0.0 | 87.16 Neigh | 0.0040126 | 0.0040126 | 0.0040126 | 0.0 | 0.72 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 2.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.12 Other | | 0.05081 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40572 -330.55645 -330.55645 6.3368066 1.2368521 -3.9378314 21.711399 -330.55645 0 40600 -330.55645 -330.55645 -0.66264268 0.57717103 -2.8010592 0.23596013 -330.55645 0 40700 -330.55645 -330.55645 0.076407644 0.13859145 -0.0063408317 0.096972318 -330.55645 0 40800 -330.55645 -330.55645 0.015110751 0.05375145 0.013907427 -0.022326623 -330.55645 0 40900 -330.55645 -330.55645 0.035026183 -0.008065186 0.078095002 0.035048732 -330.55645 0 41000 -330.55645 -330.55645 -2.6304972e-06 0.00024623752 -0.0003461765 9.2047488e-05 -330.55645 0 41100 -330.55645 -330.55645 -6.950541e-08 -1.3341584e-07 -8.4997958e-08 9.8975675e-09 -330.55645 0 41139 -330.55645 -330.55645 2.2798895e-10 -6.7760172e-09 1.0241875e-08 -2.7818911e-09 -330.55645 0 Loop time of 0.399721 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.556447106 -330.556453732 -330.556453732 Force two-norm initial, final = 0.0287817 3.07077e-11 Force max component initial, final = 0.0268825 1.26814e-11 Final line search alpha, max atom move = 1 1.26814e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34542 | 0.34542 | 0.34542 | 0.0 | 86.42 Neigh | 0.0034666 | 0.0034666 | 0.0034666 | 0.0 | 0.87 Comm | 0.011785 | 0.011785 | 0.011785 | 0.0 | 2.95 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.03845 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41139 -330.54582 -330.54582 19.978956 -228.23515 220.39627 67.775752 -330.54582 0 41200 -330.54598 -330.54598 -1.3776263 4.0188996 -10.814461 2.6626828 -330.54598 0 41300 -330.54598 -330.54598 0.31185106 -0.021781211 0.64643914 0.31089527 -330.54598 0 41400 -330.54598 -330.54598 0.013981208 0.013547012 0.021995913 0.0064006991 -330.54598 0 41500 -330.54598 -330.54598 0.053584645 0.07207351 0.070633858 0.018046566 -330.54598 0 41521 -330.54598 -330.54598 -0.0053853437 -0.0053650398 -0.0073952259 -0.0033957654 -330.54598 0 Loop time of 0.258427 on 1 procs for 382 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.545819743 -330.54597752 -330.54597752 Force two-norm initial, final = 0.402847 2.15012e-05 Force max component initial, final = 0.282596 9.15416e-06 Final line search alpha, max atom move = 1 9.15416e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22073 | 0.22073 | 0.22073 | 0.0 | 85.41 Neigh | 0.0063207 | 0.0063207 | 0.0063207 | 0.0 | 2.45 Comm | 0.0077906 | 0.0077906 | 0.0077906 | 0.0 | 3.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.13 Other | | 0.0232 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41521 -330.5203 -330.5203 52.772101 -235.26758 220.8194 172.76449 -330.5203 0 41600 -330.52076 -330.52076 -1.8168517 0.44556399 -2.0399417 -3.8561774 -330.52076 0 41700 -330.52076 -330.52076 -0.16452182 -1.4217079 1.005562 -0.077419468 -330.52076 0 41800 -330.52076 -330.52076 1.12342 0.87822605 0.92037869 1.5716552 -330.52076 0 41900 -330.52077 -330.52077 -0.069561386 -0.12136915 0.062345654 -0.14966066 -330.52077 0 42000 -330.52077 -330.52077 0.00046843141 0.0012292043 -0.00046960666 0.00064569656 -330.52077 0 42100 -330.52077 -330.52077 -6.4093435e-07 -1.6986626e-05 -3.5516473e-05 5.0580296e-05 -330.52077 0 42200 -330.52077 -330.52077 1.2904467e-07 -2.8976226e-06 1.1098761e-06 2.1748805e-06 -330.52077 0 42300 -330.52077 -330.52077 1.5628801e-08 2.1453268e-08 6.7387756e-10 2.4759258e-08 -330.52077 0 42322 -330.52077 -330.52077 1.1211894e-09 6.8465972e-09 -8.8774424e-10 -2.5952846e-09 -330.52077 0 Loop time of 0.556731 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520300247 -330.52076501 -330.52076501 Force two-norm initial, final = 0.458691 9.59381e-12 Force max component initial, final = 0.291309 8.48077e-12 Final line search alpha, max atom move = 1 8.48077e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47973 | 0.47973 | 0.47973 | 0.0 | 86.17 Neigh | 0.0083787 | 0.0083787 | 0.0083787 | 0.0 | 1.50 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 2.96 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.13 Other | | 0.05132 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 42322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42322 -330.48576 -330.48576 81.35274 -223.97561 213.68325 254.35058 -330.48576 0 42400 -330.48656 -330.48656 -3.336753 -1.0189892 -6.6394436 -2.3518263 -330.48656 0 42500 -330.48657 -330.48657 -1.6529465 -1.8125722 0.10210405 -3.2483712 -330.48657 0 42600 -330.48657 -330.48657 -1.3163276 -0.78823199 -0.32644985 -2.834301 -330.48657 0 42700 -330.48658 -330.48658 -0.060452135 -0.11209745 -0.045605142 -0.023653809 -330.48658 0 42800 -330.48658 -330.48658 -0.16140532 -0.099259305 -0.12013953 -0.26481713 -330.48658 0 42900 -330.48658 -330.48658 -0.022256713 0.014175087 -0.048034419 -0.032910808 -330.48658 0 43000 -330.48658 -330.48658 -0.0040399353 -0.0054988284 -0.011020588 0.0043996102 -330.48658 0 43100 -330.48658 -330.48658 -3.7122731e-06 -3.2778901e-06 -3.2328244e-06 -4.6261048e-06 -330.48658 0 43118 -330.48658 -330.48658 8.6342711e-08 3.5737176e-08 1.1968073e-08 2.1132288e-07 -330.48658 0 Loop time of 0.548608 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485763132 -330.48657615 -330.48657615 Force two-norm initial, final = 0.506519 3.67745e-10 Force max component initial, final = 0.314953 2.61643e-10 Final line search alpha, max atom move = 1 2.61643e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 85.87 Neigh | 0.010756 | 0.010756 | 0.010756 | 0.0 | 1.96 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 2.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.04979 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 43118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43118 -330.44796 -330.44796 95.302542 -193.46599 192.3626 287.01102 -330.44796 0 43200 -330.44889 -330.44889 -1.9291696 5.4702101 -7.9779358 -3.2797832 -330.44889 0 43300 -330.44889 -330.44889 -0.014227491 -0.46163269 0.09517519 0.32377502 -330.44889 0 43400 -330.44889 -330.44889 -0.014929541 -0.061802541 -0.028253831 0.045267748 -330.44889 0 43500 -330.44889 -330.44889 0.0032993917 0.0024778553 0.0039113666 0.0035089532 -330.44889 0 43600 -330.44889 -330.44889 8.5889194e-05 0.00018533268 -0.001190455 0.0012627899 -330.44889 0 43700 -330.44889 -330.44889 -4.8477162e-05 -3.6489954e-05 -6.6069241e-05 -4.2872291e-05 -330.44889 0 43800 -330.44889 -330.44889 -3.8303745e-09 3.6281564e-08 9.6389132e-10 -4.8736578e-08 -330.44889 0 43900 -330.44889 -330.44889 1.3448962e-09 -5.5018168e-09 6.4570012e-09 3.0795043e-09 -330.44889 0 43911 -330.44889 -330.44889 2.9580072e-09 1.5643981e-09 -9.6566746e-11 7.4061904e-09 -330.44889 0 Loop time of 0.564403 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447956059 -330.448894594 -330.448894594 Force two-norm initial, final = 0.503552 1.51207e-11 Force max component initial, final = 0.355418 9.17035e-12 Final line search alpha, max atom move = 1 9.17035e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47637 | 0.47637 | 0.47637 | 0.0 | 84.40 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 3.55 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 3.02 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.05011 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43911 -330.41179 -330.41179 97.484953 -137.14923 158.89846 270.70564 -330.41179 0 44000 -330.41259 -330.41259 1.004849 0.65078122 1.4135053 0.95026033 -330.41259 0 44100 -330.41259 -330.41259 -0.33917582 -0.027413916 -0.19898182 -0.79113173 -330.41259 0 44200 -330.41259 -330.41259 -0.49285322 -0.51265883 -0.47670829 -0.48919253 -330.41259 0 44300 -330.41259 -330.41259 -0.038349248 -0.38259699 -0.40683011 0.67437936 -330.41259 0 44387 -330.41259 -330.41259 -0.0047120832 0.0057584699 -0.013836003 -0.0060587162 -330.41259 0 Loop time of 0.338775 on 1 procs for 476 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411785757 -330.412591248 -330.412591248 Force two-norm initial, final = 0.437909 2.43582e-05 Force max component initial, final = 0.335252 1.71347e-05 Final line search alpha, max atom move = 1 1.71347e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28037 | 0.28037 | 0.28037 | 0.0 | 82.76 Neigh | 0.018187 | 0.018187 | 0.018187 | 0.0 | 5.37 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 3.09 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.12 Other | | 0.02926 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 44387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44387 -330.38136 -330.38136 93.850716 -56.650537 118.63445 219.56824 -330.38136 0 44400 -330.38184 -330.38184 -1.0179546 -0.0095419899 5.178209 -8.2225308 -330.38184 0 44500 -330.3819 -330.3819 0.7571726 0.34858041 2.4143359 -0.4913985 -330.3819 0 44600 -330.3819 -330.3819 0.47613652 0.11002848 0.9071526 0.41122849 -330.3819 0 44700 -330.3819 -330.3819 0.88922757 1.6098237 0.82805622 0.22980274 -330.3819 0 44800 -330.3819 -330.3819 0.41787777 0.26508982 0.18103151 0.80751197 -330.3819 0 44900 -330.3819 -330.3819 -0.27616347 -0.17766064 -0.44220366 -0.20862609 -330.3819 0 45000 -330.3819 -330.3819 -0.25348543 -0.21873246 -0.1853512 -0.35637263 -330.3819 0 45100 -330.3819 -330.3819 0.0024141367 0.031682221 0.030363897 -0.054803709 -330.3819 0 45200 -330.3819 -330.3819 0.0037261831 0.0022896885 0.0025708232 0.0063180375 -330.3819 0 45300 -330.3819 -330.3819 -9.3229054e-06 -1.8960529e-05 -2.1439711e-06 -6.8642163e-06 -330.3819 0 45359 -330.3819 -330.3819 -4.0037351e-07 -4.6332632e-07 -4.3586743e-07 -3.0192677e-07 -330.3819 0 Loop time of 0.666789 on 1 procs for 972 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381360953 -330.381898519 -330.381898519 Force two-norm initial, final = 0.329559 1.08144e-09 Force max component initial, final = 0.271943 5.73941e-10 Final line search alpha, max atom move = 1 5.73941e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5709 | 0.5709 | 0.5709 | 0.0 | 85.62 Neigh | 0.015896 | 0.015896 | 0.015896 | 0.0 | 2.38 Comm | 0.019837 | 0.019837 | 0.019837 | 0.0 | 2.97 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.11 Other | | 0.05924 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45359 -330.35994 -330.35994 74.339733 9.620137 72.93797 140.46109 -330.35994 0 45400 -330.36018 -330.36018 -3.7538999 0.96271012 -8.4691845 -3.7552254 -330.36018 0 45500 -330.36018 -330.36018 0.061390063 0.043669777 0.84149069 -0.70099028 -330.36018 0 45600 -330.36018 -330.36018 -0.036006781 0.02223223 0.038929462 -0.16918204 -330.36018 0 45700 -330.36018 -330.36018 -0.00060608723 -7.9917777e-05 -0.0009061219 -0.00083222201 -330.36018 0 45728 -330.36018 -330.36018 -0.0023299539 -0.0023116743 -0.0022888181 -0.0023893693 -330.36018 0 Loop time of 0.273064 on 1 procs for 369 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359937622 -330.36018474 -330.36018474 Force two-norm initial, final = 0.20598 5.02174e-06 Force max component initial, final = 0.17398 2.95955e-06 Final line search alpha, max atom move = 1 2.95955e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22968 | 0.22968 | 0.22968 | 0.0 | 84.11 Neigh | 0.0099492 | 0.0099492 | 0.0099492 | 0.0 | 3.64 Comm | 0.0083671 | 0.0083671 | 0.0083671 | 0.0 | 3.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.13 Other | | 0.02464 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 45728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45728 -330.34936 -330.34936 24.122559 15.397827 21.059987 35.909863 -330.34936 0 45800 -330.3494 -330.3494 -0.087188099 -0.093448198 0.017974665 -0.18609076 -330.3494 0 45900 -330.3494 -330.3494 -0.60293401 -0.3183416 -0.86994797 -0.62051246 -330.3494 0 46000 -330.3494 -330.3494 -0.19754555 -0.11415743 -0.23337427 -0.24510494 -330.3494 0 46100 -330.3494 -330.3494 -0.012132332 0.019763476 -0.083505432 0.027344961 -330.3494 0 46200 -330.3494 -330.3494 0.038093729 0.032568838 0.028303563 0.053408786 -330.3494 0 46300 -330.3494 -330.3494 0.025109078 -0.043565682 0.0049623944 0.11393052 -330.3494 0 46400 -330.3494 -330.3494 0.0079715957 0.0055091094 0.0055578492 0.012847828 -330.3494 0 46500 -330.3494 -330.3494 0.00015075955 -0.00040674614 0.0010779603 -0.00021893549 -330.3494 0 46568 -330.3494 -330.3494 5.7791976e-08 -1.08283e-06 2.3765947e-06 -1.1203888e-06 -330.3494 0 Loop time of 0.604402 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349360543 -330.349401472 -330.349401472 Force two-norm initial, final = 0.0609364 3.59008e-09 Force max component initial, final = 0.044482 2.944e-09 Final line search alpha, max atom move = 1 2.944e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52294 | 0.52294 | 0.52294 | 0.0 | 86.52 Neigh | 0.0060503 | 0.0060503 | 0.0060503 | 0.0 | 1.00 Comm | 0.017635 | 0.017635 | 0.017635 | 0.0 | 2.92 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.13 Other | | 0.05686 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 16 Dangerous builds = 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 : 46568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46568 -330.35011 -330.35011 -45.312396 -22.200912 -33.613571 -80.122705 -330.35011 0 46600 -330.35015 -330.35015 -1.9448008 -1.4091987 -2.6385988 -1.7866049 -330.35015 0 46700 -330.35016 -330.35016 -0.25277619 0.47669573 -0.71495863 -0.52006567 -330.35016 0 46800 -330.35016 -330.35016 0.066981389 0.15065848 0.079987994 -0.029702305 -330.35016 0 46900 -330.35016 -330.35016 0.00014807288 0.00099056609 5.5893442e-05 -0.0006022409 -330.35016 0 47000 -330.35016 -330.35016 -6.5396926e-07 1.5648732e-06 -3.0059596e-06 -5.2082135e-07 -330.35016 0 47085 -330.35016 -330.35016 -2.7401398e-09 -1.1757689e-09 -2.237401e-09 -4.8072496e-09 -330.35016 0 Loop time of 0.381004 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350111412 -330.35015856 -330.35015856 Force two-norm initial, final = 0.113304 7.23567e-12 Force max component initial, final = 0.0992513 5.95494e-12 Final line search alpha, max atom move = 1 5.95494e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32411 | 0.32411 | 0.32411 | 0.0 | 85.07 Neigh | 0.010002 | 0.010002 | 0.010002 | 0.0 | 2.63 Comm | 0.011549 | 0.011549 | 0.011549 | 0.0 | 3.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.12 Other | | 0.03479 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 47085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47085 -330.36197 -330.36197 -102.52837 -35.769733 -84.87708 -186.93831 -330.36197 0 47100 -330.3622 -330.3622 11.101855 -5.4772718 25.574481 13.208355 -330.3622 0 47200 -330.36225 -330.36225 7.0886706 2.006592 13.740991 5.5184285 -330.36225 0 47300 -330.36225 -330.36225 1.1171766 1.6014191 1.1226867 0.6274239 -330.36225 0 47400 -330.36225 -330.36225 -0.18440333 -0.30993639 0.15746694 -0.40074053 -330.36225 0 47500 -330.36225 -330.36225 -0.017624933 0.26347021 -0.093689542 -0.22265546 -330.36225 0 47600 -330.36225 -330.36225 -0.00090562958 -0.0081065419 -0.0008078112 0.0061974644 -330.36225 0 47700 -330.36225 -330.36225 0.0041790833 0.0051277467 0.0028155444 0.0045939589 -330.36225 0 47783 -330.36225 -330.36225 -7.790392e-05 -0.0021456875 -8.2188254e-05 0.001994164 -330.36225 0 Loop time of 0.554181 on 1 procs for 698 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361972758 -330.362254956 -330.362254956 Force two-norm initial, final = 0.264569 3.66925e-06 Force max component initial, final = 0.231558 2.6576e-06 Final line search alpha, max atom move = 1 2.6576e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44574 | 0.44574 | 0.44574 | 0.0 | 80.43 Neigh | 0.041813 | 0.041813 | 0.041813 | 0.0 | 7.54 Comm | 0.017649 | 0.017649 | 0.017649 | 0.0 | 3.18 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.0482 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47783 -330.38376 -330.38376 -130.25221 11.001533 -129.27545 -272.48272 -330.38376 0 47800 -330.38428 -330.38428 80.493212 84.213333 99.52202 57.744282 -330.38428 0 47900 -330.38439 -330.38439 -0.34387597 -0.49890423 -1.0377615 0.50503777 -330.38439 0 48000 -330.38439 -330.38439 -1.0795656 -0.2998978 -0.88774073 -2.0510582 -330.38439 0 48100 -330.38439 -330.38439 -0.49176626 -0.64321748 -0.15688993 -0.67519136 -330.38439 0 48200 -330.38439 -330.38439 -0.19688419 -0.73360199 -0.051483654 0.19443307 -330.38439 0 48300 -330.38439 -330.38439 -0.12628666 -0.11036658 -0.064939232 -0.20355416 -330.38439 0 48400 -330.38439 -330.38439 -0.038179946 -0.045264031 -0.0069036114 -0.062372195 -330.38439 0 48500 -330.38439 -330.38439 -0.0014865592 0.065460947 0.0056643033 -0.075584928 -330.38439 0 48600 -330.38439 -330.38439 -7.3665196e-05 -9.4887607e-05 -4.8746801e-05 -7.7361181e-05 -330.38439 0 48700 -330.38439 -330.38439 -4.9019605e-09 -9.410931e-09 -7.9441737e-09 2.6492233e-09 -330.38439 0 48800 -330.38439 -330.38439 -3.748576e-10 6.8621362e-09 -2.7310666e-09 -5.2556424e-09 -330.38439 0 48811 -330.38439 -330.38439 2.8098375e-10 3.0199076e-09 7.038788e-10 -2.8808352e-09 -330.38439 0 Loop time of 0.750288 on 1 procs for 1028 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383755604 -330.384389989 -330.384389989 Force two-norm initial, final = 0.383742 6.94004e-12 Force max component initial, final = 0.337489 3.73968e-12 Final line search alpha, max atom move = 1 3.73968e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63541 | 0.63541 | 0.63541 | 0.0 | 84.69 Neigh | 0.024194 | 0.024194 | 0.024194 | 0.0 | 3.22 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 2.99 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.12 Other | | 0.06717 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 48811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48811 -330.41293 -330.41293 -140.22115 85.221073 -168.26948 -337.61503 -330.41293 0 48900 -330.41393 -330.41393 -4.3728041 -23.674402 -3.8197455 14.375736 -330.41393 0 49000 -330.41394 -330.41394 -0.40801056 -0.44790333 -0.81043546 0.034307111 -330.41394 0 49100 -330.41394 -330.41394 0.15377472 -0.27767147 0.47889386 0.26010178 -330.41394 0 49200 -330.41394 -330.41394 -0.028449466 0.16591038 -0.22989274 -0.02136604 -330.41394 0 49300 -330.41394 -330.41394 -0.11232385 -0.013970811 -0.18291795 -0.14008278 -330.41394 0 49400 -330.41394 -330.41394 -0.019894591 -0.027199213 0.0017230511 -0.034207612 -330.41394 0 49500 -330.41394 -330.41394 -0.011887471 -0.018664642 0.024850102 -0.041847872 -330.41394 0 49600 -330.41394 -330.41394 -8.1095575e-05 -0.001057222 -0.0001229441 0.00093687934 -330.41394 0 49623 -330.41394 -330.41394 1.4066826e-05 -0.00034513135 1.9133653e-05 0.00036819817 -330.41394 0 Loop time of 0.593636 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412932108 -330.413943352 -330.413943352 Force two-norm initial, final = 0.490711 6.48195e-07 Force max component initial, final = 0.41811 4.56029e-07 Final line search alpha, max atom move = 1 4.56029e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49468 | 0.49468 | 0.49468 | 0.0 | 83.33 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 4.93 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 2.97 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.12 Other | | 0.05119 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49623 -330.44614 -330.44614 -147.14347 142.251 -203.39624 -380.28516 -330.44614 0 49700 -330.44744 -330.44744 1.6588582 3.2463065 -1.0356868 2.7659548 -330.44744 0 49800 -330.44747 -330.44747 1.0934703 2.7097735 1.9605607 -1.3899235 -330.44747 0 49900 -330.44747 -330.44747 0.044444266 -0.16789308 0.66053665 -0.35931076 -330.44747 0 50000 -330.44747 -330.44747 0.0015691434 0.0045637285 0.002337031 -0.0021933292 -330.44747 0 50026 -330.44747 -330.44747 0.010388153 -0.042018167 0.027464812 0.045717814 -330.44747 0 Loop time of 0.325841 on 1 procs for 403 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 = -330.44614367 -330.447467261 -330.447467261 Force two-norm initial, final = 0.574528 8.42436e-05 Force max component initial, final = 0.470892 5.66185e-05 Final line search alpha, max atom move = 1 5.66185e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26658 | 0.26658 | 0.26658 | 0.0 | 81.81 Neigh | 0.019435 | 0.019435 | 0.019435 | 0.0 | 5.96 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 3.12 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.11 Other | | 0.0292 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50026 -330.47937 -330.47937 -144.57443 178.29549 -231.6719 -380.34689 -330.47937 0 50100 -330.48071 -330.48071 -2.0174339 -10.754922 -2.7714527 7.4740725 -330.48071 0 50200 -330.48074 -330.48074 -0.65343482 0.1941299 -1.490738 -0.66369637 -330.48074 0 50300 -330.48074 -330.48074 -0.019253948 -0.59427883 0.948977 -0.41246001 -330.48074 0 50400 -330.48074 -330.48074 0.033955438 0.056402751 0.051227873 -0.00576431 -330.48074 0 50500 -330.48074 -330.48074 4.2564819e-05 -0.0014989149 0.00015450415 0.0014721052 -330.48074 0 50600 -330.48074 -330.48074 2.009594e-05 1.7484629e-05 1.9304859e-05 2.3498333e-05 -330.48074 0 50661 -330.48074 -330.48074 -2.996819e-08 7.2629062e-07 6.1265063e-07 -1.4288458e-06 -330.48074 0 Loop time of 0.523763 on 1 procs for 635 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 = -330.47937052 -330.480743976 -330.480743976 Force two-norm initial, final = 0.605014 2.12967e-09 Force max component initial, final = 0.470901 1.76931e-09 Final line search alpha, max atom move = 1 1.76931e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42482 | 0.42482 | 0.42482 | 0.0 | 81.11 Neigh | 0.035473 | 0.035473 | 0.035473 | 0.0 | 6.77 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 3.13 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.11 Other | | 0.04637 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50661 -330.50727 -330.50727 -116.90114 206.80868 -247.82555 -309.68656 -330.50727 0 50700 -330.50817 -330.50817 6.9478036 6.9047594 8.3377696 5.6008817 -330.50817 0 50800 -330.50824 -330.50824 6.1534254 8.5079934 4.5345299 5.4177529 -330.50824 0 50900 -330.50825 -330.50825 2.3686025 0.33555598 3.2547458 3.5155056 -330.50825 0 51000 -330.50825 -330.50825 0.36691312 0.40359148 0.30634018 0.39080769 -330.50825 0 51100 -330.50825 -330.50825 -0.008187832 -0.098975124 0.14499898 -0.070587356 -330.50825 0 51200 -330.50825 -330.50825 0.000135743 0.0001940399 9.1897009e-05 0.00012129209 -330.50825 0 51300 -330.50825 -330.50825 -6.8141791e-07 8.9719708e-06 -7.372402e-06 -3.6438225e-06 -330.50825 0 51395 -330.50825 -330.50825 -1.7158424e-08 -1.8151455e-08 -1.810076e-08 -1.5223057e-08 -330.50825 0 Loop time of 0.738683 on 1 procs for 734 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 = -330.5072671 -330.508248375 -330.508248375 Force two-norm initial, final = 0.561503 4.72597e-11 Force max component initial, final = 0.383362 2.24589e-11 Final line search alpha, max atom move = 1 2.24589e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57219 | 0.57219 | 0.57219 | 0.0 | 77.46 Neigh | 0.08444 | 0.08444 | 0.08444 | 0.0 | 11.43 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 2.80 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.06043 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51395 -330.52289 -330.52289 -59.322408 231.43003 -249.38712 -160.01013 -330.52289 0 51400 -330.52309 -330.52309 23.734427 178.28205 29.515956 -136.59472 -330.52309 0 51500 -330.52325 -330.52325 6.813643 16.702412 8.620678 -4.8821606 -330.52325 0 51600 -330.52326 -330.52326 1.2276571 1.1329088 3.2400328 -0.68997051 -330.52326 0 51700 -330.52326 -330.52326 -0.10027519 -0.79261957 1.8354993 -1.3437053 -330.52326 0 51800 -330.52326 -330.52326 -0.0030933221 0.11757524 -0.14614074 0.019285531 -330.52326 0 51900 -330.52326 -330.52326 -0.01047245 -0.050226535 -0.016746768 0.035555954 -330.52326 0 52000 -330.52326 -330.52326 -3.651185e-06 2.8474749e-05 -2.2297233e-05 -1.7131071e-05 -330.52326 0 52096 -330.52326 -330.52326 -4.1070398e-08 9.7722728e-09 -4.9163301e-08 -8.3820167e-08 -330.52326 0 Loop time of 0.858414 on 1 procs for 701 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 = -330.522894251 -330.523264423 -330.523264423 Force two-norm initial, final = 0.468099 2.75198e-10 Force max component initial, final = 0.30868 1.03757e-10 Final line search alpha, max atom move = 1 1.03757e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66147 | 0.66147 | 0.66147 | 0.0 | 77.06 Neigh | 0.072536 | 0.072536 | 0.072536 | 0.0 | 8.45 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 2.36 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.1032 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52096 -330.51913 -330.51913 17.021053 244.71118 -239.22533 45.577313 -330.51913 0 52100 -330.51924 -330.51924 72.591124 33.536735 99.93293 84.303708 -330.51924 0 52200 -330.5193 -330.5193 -2.9900579 0.9832575 -6.4910614 -3.4623699 -330.5193 0 52300 -330.5193 -330.5193 -0.15625247 -0.024523908 -0.21202214 -0.23221138 -330.5193 0 52400 -330.5193 -330.5193 -0.12700341 -0.11040867 0.026203107 -0.29680465 -330.5193 0 52500 -330.5193 -330.5193 -0.022943207 -0.034857588 -0.028575787 -0.0053962469 -330.5193 0 52600 -330.5193 -330.5193 6.6814141e-05 6.2306851e-05 7.9455269e-05 5.8680302e-05 -330.5193 0 52700 -330.5193 -330.5193 5.2734368e-08 3.313212e-08 3.8178104e-08 8.6892881e-08 -330.5193 0 52771 -330.5193 -330.5193 -1.7307878e-09 -9.357342e-09 -2.1788025e-09 6.3437812e-09 -330.5193 0 Loop time of 0.720944 on 1 procs for 675 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 = -330.519130069 -330.51929753 -330.51929753 Force two-norm initial, final = 0.42805 1.67426e-11 Force max component initial, final = 0.302874 1.15778e-11 Final line search alpha, max atom move = 1 1.15778e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61201 | 0.61201 | 0.61201 | 0.0 | 84.89 Neigh | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 1.35 Comm | 0.026868 | 0.026868 | 0.026868 | 0.0 | 3.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.11 Other | | 0.07138 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 24 Dangerous builds = 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 : 52771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52771 -330.48956 -330.48956 170.52433 296.2503 -215.38902 430.71172 -330.48956 0 52800 -330.49122 -330.49122 -4.8620572 -1.7071896 -19.080515 6.2015327 -330.49122 0 52900 -330.49133 -330.49133 -4.6163073 -3.1525756 -5.8926117 -4.8037346 -330.49133 0 53000 -330.49134 -330.49134 2.8492284 4.2734943 2.5033637 1.7708273 -330.49134 0 53100 -330.49134 -330.49134 0.97009624 0.44635877 1.5679627 0.89596725 -330.49134 0 53200 -330.49134 -330.49134 0.12316918 0.19694447 0.11002842 0.062534638 -330.49134 0 53300 -330.49134 -330.49134 -0.00012412016 -0.00013440227 -0.00011748944 -0.00012046879 -330.49134 0 53400 -330.49134 -330.49134 1.1431856e-05 7.3365371e-06 1.8860347e-05 8.0986838e-06 -330.49134 0 53438 -330.49134 -330.49134 -1.1319623e-08 3.2490368e-08 -9.9455532e-09 -5.6503684e-08 -330.49134 0 Loop time of 0.767393 on 1 procs for 667 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.489559106 -330.491340375 -330.491340375 Force two-norm initial, final = 0.716323 1.875e-10 Force max component initial, final = 0.533092 6.99239e-11 Final line search alpha, max atom move = 1 6.99239e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64256 | 0.64256 | 0.64256 | 0.0 | 83.73 Neigh | 0.039583 | 0.039583 | 0.039583 | 0.0 | 5.16 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 3.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.10 Other | | 0.05582 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53438 -330.42959 -330.42959 387.75229 361.95763 -176.84297 978.14222 -330.42959 0 53500 -330.43654 -330.43654 -12.17471 -35.264199 -11.159659 9.899727 -330.43654 0 53600 -330.4367 -330.4367 6.4712423 -15.364176 12.711411 22.066492 -330.4367 0 53700 -330.43671 -330.43671 -0.41532271 -0.33682822 -0.53901675 -0.37012315 -330.43671 0 53800 -330.43671 -330.43671 -0.15638965 -0.39222017 0.32490996 -0.40185873 -330.43671 0 53900 -330.43671 -330.43671 0.12131278 0.1999096 0.1496735 0.014355235 -330.43671 0 54000 -330.43671 -330.43671 0.22021863 0.45951179 -0.15078859 0.3519327 -330.43671 0 54100 -330.43671 -330.43671 0.10757376 0.034184147 0.093838803 0.19469833 -330.43671 0 54200 -330.43671 -330.43671 0.089326151 0.042394108 0.21923742 0.0063469257 -330.43671 0 54300 -330.43671 -330.43671 0.0099434301 0.075919541 -0.0014464581 -0.044642793 -330.43671 0 54379 -330.43671 -330.43671 -0.0041772775 -0.0050969895 -0.0044782635 -0.0029565794 -330.43671 0 Loop time of 0.989853 on 1 procs for 941 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429594565 -330.43671094 -330.43671094 Force two-norm initial, final = 1.35236 1.25276e-05 Force max component initial, final = 1.21081 6.3107e-06 Final line search alpha, max atom move = 1 6.3107e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82904 | 0.82904 | 0.82904 | 0.0 | 83.75 Neigh | 0.054082 | 0.054082 | 0.054082 | 0.0 | 5.46 Comm | 0.026975 | 0.026975 | 0.026975 | 0.0 | 2.73 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.11 Other | | 0.07847 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54379 -330.34761 -330.34761 497.06846 316.54899 -130.21809 1304.8745 -330.34761 0 54400 -330.35862 -330.35862 -203.88664 -170.44364 -339.66783 -101.54844 -330.35862 0 54500 -330.35933 -330.35933 -2.1367196 -7.5804908 6.8291556 -5.6588236 -330.35933 0 54600 -330.35934 -330.35934 -0.12288431 -0.48982044 -0.94594996 1.0671175 -330.35934 0 54700 -330.35934 -330.35934 -0.80727325 -1.8893994 -0.65804333 0.12562302 -330.35934 0 54800 -330.35934 -330.35934 0.27366808 0.22771631 0.18736123 0.4059267 -330.35934 0 54900 -330.35934 -330.35934 0.0041358747 0.011369828 0.035184381 -0.034146585 -330.35934 0 55000 -330.35934 -330.35934 0.010061066 -0.0014771189 0.011530384 0.020129932 -330.35934 0 55052 -330.35934 -330.35934 0.0021052453 -0.0089209934 -0.0033764406 0.01861317 -330.35934 0 Loop time of 0.610036 on 1 procs for 673 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347612527 -330.35934243 -330.35934243 Force two-norm initial, final = 1.73041 2.62093e-05 Force max component initial, final = 1.61571 2.3039e-05 Final line search alpha, max atom move = 1 2.3039e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48856 | 0.48856 | 0.48856 | 0.0 | 80.09 Neigh | 0.042325 | 0.042325 | 0.042325 | 0.0 | 6.94 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.11 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.11 Other | | 0.05939 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55052 -330.2528 -330.2528 532.93245 227.92146 -84.795613 1455.6715 -330.2528 0 55100 -330.26655 -330.26655 30.889483 16.115138 32.240052 44.313258 -330.26655 0 55200 -330.26684 -330.26684 -1.2322132 0.29309709 -0.64486899 -3.3448676 -330.26684 0 55300 -330.26685 -330.26685 0.2473825 0.81750295 1.1620671 -1.2374226 -330.26685 0 55400 -330.26685 -330.26685 0.56245619 0.61957289 0.17602047 0.89177521 -330.26685 0 55500 -330.26685 -330.26685 -0.0022999597 0.014155484 -0.58998524 0.56892988 -330.26685 0 55600 -330.26685 -330.26685 0.25148086 0.45238349 0.096498244 0.20556085 -330.26685 0 55700 -330.26685 -330.26685 -0.099844305 0.15940039 -0.17171083 -0.28722248 -330.26685 0 55800 -330.26685 -330.26685 -0.030103394 -0.051935306 0.089890333 -0.12826521 -330.26685 0 55900 -330.26685 -330.26685 3.1414782e-05 0.00038525248 0.00030198151 -0.00059298964 -330.26685 0 56000 -330.26685 -330.26685 8.111523e-06 1.3586506e-05 -2.4001165e-07 1.0988075e-05 -330.26685 0 56100 -330.26685 -330.26685 -4.4602113e-08 -5.5294743e-08 -2.8936388e-07 2.1085228e-07 -330.26685 0 56132 -330.26685 -330.26685 -6.5204451e-09 4.8892726e-09 9.9387885e-09 -3.4389396e-08 -330.26685 0 Loop time of 1.41384 on 1 procs for 1080 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 = -330.252797958 -330.266849228 -330.266849228 Force two-norm initial, final = 1.89671 6.20578e-11 Force max component initial, final = 1.80305 4.25811e-11 Final line search alpha, max atom move = 1 4.25811e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2012 | 1.2012 | 1.2012 | 0.0 | 84.96 Neigh | 0.071946 | 0.071946 | 0.071946 | 0.0 | 5.09 Comm | 0.029392 | 0.029392 | 0.029392 | 0.0 | 2.08 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.09 Other | | 0.1097 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56132 -330.15237 -330.15237 540.84544 151.18678 -41.311116 1512.6607 -330.15237 0 56200 -330.16688 -330.16688 18.682613 8.5127647 30.176087 17.358989 -330.16688 0 56300 -330.16706 -330.16706 -5.2994585 -7.4639761 -3.303212 -5.1311874 -330.16706 0 56400 -330.16706 -330.16706 -0.45793303 -0.76206195 -0.48136121 -0.13037594 -330.16706 0 56500 -330.16706 -330.16706 0.31620395 0.98935704 0.11845007 -0.15919526 -330.16706 0 56600 -330.16706 -330.16706 0.17181583 0.017037093 0.14128812 0.35712229 -330.16706 0 56700 -330.16706 -330.16706 0.10407766 0.10764448 0.15017942 0.054409083 -330.16706 0 56800 -330.16706 -330.16706 0.012770692 0.011662677 0.024762278 0.0018871207 -330.16706 0 56900 -330.16706 -330.16706 7.3414751e-05 -6.7811916e-05 6.822178e-05 0.00021983439 -330.16706 0 56986 -330.16706 -330.16706 1.119143e-06 1.4904804e-06 1.3852051e-06 4.8174362e-07 -330.16706 0 Loop time of 1.1546 on 1 procs for 854 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152372157 -330.167059532 -330.167059532 Force two-norm initial, final = 1.95571 2.9437e-09 Force max component initial, final = 1.87433 1.848e-09 Final line search alpha, max atom move = 1 1.848e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97929 | 0.97929 | 0.97929 | 0.0 | 84.82 Neigh | 0.034687 | 0.034687 | 0.034687 | 0.0 | 3.00 Comm | 0.071023 | 0.071023 | 0.071023 | 0.0 | 6.15 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.08 Other | | 0.06852 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56986 -330.05302 -330.05302 538.12987 104.77607 -1.3246872 1510.9382 -330.05302 0 57000 -330.06553 -330.06553 -223.92483 -361.66762 -228.6403 -81.466569 -330.06553 0 57100 -330.06716 -330.06716 -3.047574 -6.9037245 2.4266885 -4.665686 -330.06716 0 57200 -330.06717 -330.06717 -0.43083443 -1.6380195 0.87961694 -0.53410074 -330.06717 0 57300 -330.06717 -330.06717 -0.38682199 0.35302223 -0.45481988 -1.0586683 -330.06717 0 57400 -330.06717 -330.06717 0.13838439 0.12995411 0.087536541 0.19766252 -330.06717 0 57500 -330.06717 -330.06717 0.04183725 -0.085417891 0.10470699 0.10622266 -330.06717 0 57600 -330.06717 -330.06717 0.016481388 -0.03078261 0.050270322 0.02995645 -330.06717 0 57700 -330.06717 -330.06717 -0.20218692 -0.23059531 -0.11059472 -0.26537075 -330.06717 0 57791 -330.06717 -330.06717 -1.1734479e-05 -0.00039863243 0.00025003757 0.00011339142 -330.06717 0 Loop time of 1.07789 on 1 procs for 805 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.053016626 -330.067170012 -330.067170012 Force two-norm initial, final = 1.94723 1.04168e-06 Force max component initial, final = 1.87292 4.94447e-07 Final line search alpha, max atom move = 1 4.94447e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91406 | 0.91406 | 0.91406 | 0.0 | 84.80 Neigh | 0.038009 | 0.038009 | 0.038009 | 0.0 | 3.53 Comm | 0.031681 | 0.031681 | 0.031681 | 0.0 | 2.94 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.08 Other | | 0.0931 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57791 -329.96013 -329.96013 517.58393 72.583803 25.91592 1454.2521 -329.96013 0 57800 -329.97073 -329.97073 -425.26963 -563.31283 140.59553 -853.0916 -329.97073 0 57900 -329.97279 -329.97279 -3.5616652 0.19006922 -9.1343596 -1.7407053 -329.97279 0 58000 -329.97281 -329.97281 -2.4116311 -6.3668015 -1.7842954 0.91620369 -329.97281 0 58100 -329.97281 -329.97281 0.17281777 0.40005125 0.04898693 0.069415121 -329.97281 0 58200 -329.97281 -329.97281 0.0029962996 0.0083750789 0.0019567575 -0.0013429377 -329.97281 0 58300 -329.97281 -329.97281 -0.0011058371 -0.0013969823 -0.0081313118 0.0062107827 -329.97281 0 58400 -329.97281 -329.97281 -9.7351375e-05 -0.00042913487 0.00049388291 -0.00035680216 -329.97281 0 58421 -329.97281 -329.97281 1.3456838e-06 7.8775927e-06 1.6572378e-06 -5.4977791e-06 -329.97281 0 Loop time of 0.989415 on 1 procs for 630 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960134737 -329.972808303 -329.972808303 Force two-norm initial, final = 1.87123 3.43809e-08 Force max component initial, final = 1.80338 9.77467e-09 Final line search alpha, max atom move = 1 9.77467e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80923 | 0.80923 | 0.80923 | 0.0 | 81.79 Neigh | 0.057377 | 0.057377 | 0.057377 | 0.0 | 5.80 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 4.91 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.06 Other | | 0.07353 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58421 -329.87652 -329.87652 469.78279 31.113937 33.828781 1344.4057 -329.87652 0 58500 -329.88699 -329.88699 -18.786942 -34.27972 -49.591301 27.510196 -329.88699 0 58600 -329.88705 -329.88705 1.2875012 2.0361792 0.2632834 1.563041 -329.88705 0 58700 -329.88705 -329.88705 -0.59869372 -0.76975829 -1.2707867 0.24446385 -329.88705 0 58800 -329.88705 -329.88705 -0.39768094 -0.62190408 -0.39105204 -0.1800867 -329.88705 0 58882 -329.88705 -329.88705 -0.044151247 -0.10744473 -0.016105539 -0.008903475 -329.88705 0 Loop time of 0.789278 on 1 procs for 461 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876522387 -329.887050783 -329.887050783 Force two-norm initial, final = 1.72766 0.000141587 Force max component initial, final = 1.66784 0.000133366 Final line search alpha, max atom move = 1 0.000133366 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62472 | 0.62472 | 0.62472 | 0.0 | 79.15 Neigh | 0.041704 | 0.041704 | 0.041704 | 0.0 | 5.28 Comm | 0.028266 | 0.028266 | 0.028266 | 0.0 | 3.58 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.06 Other | | 0.09406 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58882 -329.80257 -329.80257 405.07423 -14.9554 30.816666 1199.3614 -329.80257 0 58900 -329.81027 -329.81027 -10.668486 -48.994828 31.438843 -14.449472 -329.81027 0 59000 -329.81076 -329.81076 3.2384741 -0.19392239 6.8025128 3.1068321 -329.81076 0 59100 -329.81078 -329.81078 0.2524554 0.50402684 -0.95826955 1.2116089 -329.81078 0 59200 -329.81078 -329.81078 -0.12458186 0.20752716 -0.19086277 -0.39040998 -329.81078 0 59300 -329.81078 -329.81078 -0.0038285869 0.013524728 -0.010865143 -0.014145345 -329.81078 0 59400 -329.81078 -329.81078 0.0022248704 -0.0015444821 0.0061923186 0.0020267747 -329.81078 0 59500 -329.81078 -329.81078 -8.2197108e-05 -0.0011371054 0.00062639002 0.00026412405 -329.81078 0 59600 -329.81078 -329.81078 2.4297243e-07 2.7890855e-07 2.3400917e-07 2.1599957e-07 -329.81078 0 59658 -329.81078 -329.81078 9.9019724e-08 9.9082442e-08 8.8483119e-08 1.0949361e-07 -329.81078 0 Loop time of 0.984111 on 1 procs for 776 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802569102 -329.810777411 -329.810777411 Force two-norm initial, final = 1.54045 2.48433e-10 Force max component initial, final = 1.48845 1.35868e-10 Final line search alpha, max atom move = 1 1.35868e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82272 | 0.82272 | 0.82272 | 0.0 | 83.60 Neigh | 0.050555 | 0.050555 | 0.050555 | 0.0 | 5.14 Comm | 0.028864 | 0.028864 | 0.028864 | 0.0 | 2.93 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.08 Other | | 0.081 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59658 -329.73794 -329.73794 340.22616 -47.028965 28.8003 1038.9072 -329.73794 0 59700 -329.74381 -329.74381 -4.1491722 -14.520452 -1.9022203 3.9751552 -329.74381 0 59800 -329.74402 -329.74402 2.0900102 2.2592557 2.1853041 1.825471 -329.74402 0 59900 -329.74402 -329.74402 0.88520425 -0.3989454 0.71355161 2.3410066 -329.74402 0 60000 -329.74402 -329.74402 0.044802998 0.69048098 0.35159481 -0.90766679 -329.74402 0 60100 -329.74402 -329.74402 0.32141601 0.30709 0.46777754 0.1893805 -329.74402 0 60200 -329.74402 -329.74402 0.017941356 0.032044974 0.037669836 -0.015890741 -329.74402 0 60300 -329.74402 -329.74402 0.065767475 0.27751323 -0.00076883767 -0.079441964 -329.74402 0 60400 -329.74402 -329.74402 -0.071461279 -0.11311779 -0.17771007 0.076444021 -329.74402 0 60500 -329.74402 -329.74402 -0.00012554894 -0.00017573194 -9.8618224e-05 -0.00010229666 -329.74402 0 60509 -329.74402 -329.74402 3.9615528e-06 -0.00014468774 -6.4282419e-06 0.00016300064 -329.74402 0 Loop time of 0.990428 on 1 procs for 851 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737938395 -329.744018849 -329.744018849 Force two-norm initial, final = 1.33528 4.49333e-07 Force max component initial, final = 1.28974 2.02333e-07 Final line search alpha, max atom move = 1 2.02333e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84913 | 0.84913 | 0.84913 | 0.0 | 85.73 Neigh | 0.029039 | 0.029039 | 0.029039 | 0.0 | 2.93 Comm | 0.050715 | 0.050715 | 0.050715 | 0.0 | 5.12 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.06054 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 75 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60509 -329.68256 -329.68256 281.62076 -59.007335 30.961544 872.90806 -329.68256 0 60600 -329.6868 -329.6868 12.958185 35.774228 11.117628 -8.0173001 -329.6868 0 60700 -329.68683 -329.68683 0.26436248 -0.60320562 0.92155002 0.47474306 -329.68683 0 60800 -329.68683 -329.68683 -0.022049189 -0.6301851 0.065456754 0.49858078 -329.68683 0 60900 -329.68683 -329.68683 0.05148347 0.044983579 0.030329247 0.079137582 -329.68683 0 60977 -329.68683 -329.68683 -8.0274074e-07 -0.00018709928 -0.00011047001 0.00029516106 -329.68683 0 Loop time of 0.721357 on 1 procs for 468 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682558556 -329.68683045 -329.68683045 Force two-norm initial, final = 1.12335 4.78155e-07 Force max component initial, final = 1.08397 3.66495e-07 Final line search alpha, max atom move = 1 3.66495e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55986 | 0.55986 | 0.55986 | 0.0 | 77.61 Neigh | 0.087003 | 0.087003 | 0.087003 | 0.0 | 12.06 Comm | 0.028635 | 0.028635 | 0.028635 | 0.0 | 3.97 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.07 Other | | 0.0453 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 87 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60977 -329.63669 -329.63669 228.53821 -53.290242 33.997877 704.907 -329.63669 0 61000 -329.63929 -329.63929 37.783056 17.627065 51.669054 44.053048 -329.63929 0 61100 -329.63947 -329.63947 2.4209694 2.68983 2.6566858 1.9163923 -329.63947 0 61200 -329.63948 -329.63948 -1.682496 -2.0005355 -1.3154321 -1.7315205 -329.63948 0 61300 -329.63948 -329.63948 0.48289968 0.25371001 0.015728812 1.1792602 -329.63948 0 61400 -329.63948 -329.63948 -0.023133126 -0.040895157 -0.021006818 -0.0074974037 -329.63948 0 61500 -329.63948 -329.63948 -0.005690428 -0.030435863 -0.0010859062 0.014450485 -329.63948 0 61600 -329.63948 -329.63948 -0.0092037479 -0.0097408325 -0.0043015577 -0.013568854 -329.63948 0 61700 -329.63948 -329.63948 -0.015350065 -0.010836476 -0.011416251 -0.023797468 -329.63948 0 61800 -329.63948 -329.63948 -1.6655633e-05 -2.8911639e-05 -5.7457828e-06 -1.5309477e-05 -329.63948 0 61889 -329.63948 -329.63948 6.7856728e-09 -2.3010332e-08 -1.4849602e-08 5.8216952e-08 -329.63948 0 Loop time of 1.05493 on 1 procs for 912 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 = -329.636686786 -329.639480451 -329.639480451 Force two-norm initial, final = 0.908051 9.10971e-11 Force max component initial, final = 0.875553 7.2306e-11 Final line search alpha, max atom move = 1 7.2306e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84215 | 0.84215 | 0.84215 | 0.0 | 79.83 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 3.50 Comm | 0.050232 | 0.050232 | 0.050232 | 0.0 | 4.76 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.1245 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61889 -329.60081 -329.60081 179.86841 -31.450015 33.689124 537.36611 -329.60081 0 61900 -329.60225 -329.60225 107.12218 94.644157 121.12017 105.60221 -329.60225 0 62000 -329.60245 -329.60245 2.7721789 -5.5942041 5.1304015 8.7803392 -329.60245 0 62100 -329.60245 -329.60245 0.42487754 -0.17051727 0.46041502 0.98473487 -329.60245 0 62200 -329.60245 -329.60245 0.67079824 0.55456498 0.67945062 0.77837913 -329.60245 0 62300 -329.60245 -329.60245 -0.097078777 -0.061409648 -0.1983757 -0.031450983 -329.60245 0 62400 -329.60245 -329.60245 -0.018569707 -0.012046675 -0.021926867 -0.02173558 -329.60245 0 62500 -329.60245 -329.60245 -0.025794112 -0.035133634 -0.0097104299 -0.032538273 -329.60245 0 62600 -329.60245 -329.60245 -2.5334021e-05 6.3778475e-05 2.3275239e-05 -0.00016305578 -329.60245 0 62700 -329.60245 -329.60245 -1.6168885e-07 -1.3081649e-06 1.2514389e-06 -4.2834056e-07 -329.60245 0 62799 -329.60245 -329.60245 4.1949614e-09 2.7853671e-09 9.2517034e-09 5.4781377e-10 -329.60245 0 Loop time of 1.40746 on 1 procs for 910 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600806752 -329.60244769 -329.60244769 Force two-norm initial, final = 0.692068 1.80597e-11 Force max component initial, final = 0.667585 1.14951e-11 Final line search alpha, max atom move = 1 1.14951e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 88.07 Neigh | 0.031029 | 0.031029 | 0.031029 | 0.0 | 2.20 Comm | 0.022904 | 0.022904 | 0.022904 | 0.0 | 1.63 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.07 Other | | 0.1128 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62799 -329.57569 -329.57569 132.86179 0.059292434 27.928545 370.59752 -329.57569 0 62800 -329.57574 -329.57574 -119.18663 -173.315 -157.10431 -27.140596 -329.57574 0 62900 -329.57648 -329.57648 8.4338445 6.2956645 10.17927 8.8265989 -329.57648 0 63000 -329.57648 -329.57648 0.55354787 0.13162168 -0.087068315 1.6160902 -329.57648 0 63100 -329.57648 -329.57648 0.26212988 0.41038961 -0.30980204 0.68580207 -329.57648 0 63200 -329.57648 -329.57648 -0.081499649 -0.29675723 -0.097864398 0.15012268 -329.57648 0 63300 -329.57648 -329.57648 0.058915883 0.33737652 0.18370698 -0.34433585 -329.57648 0 63400 -329.57648 -329.57648 0.14332925 0.21442966 0.12702997 0.088528116 -329.57648 0 63500 -329.57648 -329.57648 0.046012519 0.033212596 0.036082554 0.068742406 -329.57648 0 63600 -329.57648 -329.57648 0.00028032503 0.0024184265 -0.0083839878 0.0068065364 -329.57648 0 63700 -329.57648 -329.57648 4.7542219e-05 9.1974873e-06 5.3963791e-05 7.9465379e-05 -329.57648 0 63751 -329.57648 -329.57648 -1.6648688e-06 5.45261e-06 -2.2115991e-05 1.1668775e-05 -329.57648 0 Loop time of 0.915563 on 1 procs for 952 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575685805 -329.576483267 -329.576483267 Force two-norm initial, final = 0.477069 3.19015e-08 Force max component initial, final = 0.460478 2.74826e-08 Final line search alpha, max atom move = 1 2.74826e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77206 | 0.77206 | 0.77206 | 0.0 | 84.33 Neigh | 0.020921 | 0.020921 | 0.020921 | 0.0 | 2.29 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 2.74 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.11 Other | | 0.09632 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 63751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63751 -329.56222 -329.56222 77.802136 17.535024 16.445958 199.42543 -329.56222 0 63800 -329.56246 -329.56246 -0.54111062 -0.31071328 -0.27146774 -1.0411508 -329.56246 0 63900 -329.56247 -329.56247 0.13691214 0.092346291 0.64703982 -0.3286497 -329.56247 0 64000 -329.56247 -329.56247 0.44270104 0.33729061 0.60002332 0.3907892 -329.56247 0 64100 -329.56247 -329.56247 -0.017165816 0.10113094 0.0018770175 -0.1545054 -329.56247 0 64184 -329.56247 -329.56247 0.00090907703 0.0036124151 0.0047176513 -0.0056028354 -329.56247 0 Loop time of 0.350184 on 1 procs for 433 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 = -329.562220785 -329.562465901 -329.562465901 Force two-norm initial, final = 0.258152 1.95315e-05 Force max component initial, final = 0.247822 6.96262e-06 Final line search alpha, max atom move = 1 6.96262e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29121 | 0.29121 | 0.29121 | 0.0 | 83.16 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 4.11 Comm | 0.010955 | 0.010955 | 0.010955 | 0.0 | 3.13 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03312 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64184 -329.56095 -329.56095 8.7394644 3.8709211 0.92621664 21.421256 -329.56095 0 64200 -329.56096 -329.56096 1.7903096 -3.7623771 -3.5852173 12.718523 -329.56096 0 64300 -329.56097 -329.56097 -0.48998705 -0.0087134302 -1.037935 -0.42331269 -329.56097 0 64400 -329.56097 -329.56097 -0.026410514 -0.026088711 -0.015894222 -0.037248609 -329.56097 0 64500 -329.56097 -329.56097 -0.030247028 -0.037459078 0.002696721 -0.055978728 -329.56097 0 64600 -329.56097 -329.56097 -0.010715592 -0.0062358733 -0.0032203284 -0.022690574 -329.56097 0 64700 -329.56097 -329.56097 -4.9648155e-06 8.4270661e-05 5.1164913e-05 -0.00015033002 -329.56097 0 64800 -329.56097 -329.56097 -1.5677804e-06 -1.1772909e-06 -2.0709949e-06 -1.4550552e-06 -329.56097 0 64900 -329.56097 -329.56097 -2.1260715e-09 3.4980896e-09 -5.4821765e-09 -4.3941274e-09 -329.56097 0 64925 -329.56097 -329.56097 6.2794022e-09 3.0479211e-09 9.3209117e-09 6.4693737e-09 -329.56097 0 Loop time of 1.03732 on 1 procs for 741 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560947893 -329.560965268 -329.560965268 Force two-norm initial, final = 0.0322174 1.49043e-11 Force max component initial, final = 0.0266218 1.15839e-11 Final line search alpha, max atom move = 1 1.15839e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93417 | 0.93417 | 0.93417 | 0.0 | 90.06 Neigh | 0.0039198 | 0.0039198 | 0.0039198 | 0.0 | 0.38 Comm | 0.016729 | 0.016729 | 0.016729 | 0.0 | 1.61 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.08159 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 64925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64925 -329.5719 -329.5719 -61.317052 -15.718143 -15.263631 -152.96938 -329.5719 0 65000 -329.57205 -329.57205 0.79222312 2.0358235 1.1963994 -0.85555354 -329.57205 0 65100 -329.57205 -329.57205 0.46860221 1.0710072 0.86624537 -0.53144594 -329.57205 0 65200 -329.57205 -329.57205 0.63797448 1.1791217 0.59745569 0.13734602 -329.57205 0 65300 -329.57205 -329.57205 -0.012793093 -0.027499787 -0.11212611 0.10124662 -329.57205 0 65400 -329.57205 -329.57205 -0.0080833477 -0.030936964 -0.025514826 0.032201747 -329.57205 0 65500 -329.57205 -329.57205 -0.0010663301 -0.013168221 -0.0099643358 0.019933567 -329.57205 0 65600 -329.57205 -329.57205 -0.04277354 -0.038236224 -0.0512885 -0.038795898 -329.57205 0 65700 -329.57205 -329.57205 -3.0552724e-05 0.0037015838 -0.003729959 -6.3283009e-05 -329.57205 0 65800 -329.57205 -329.57205 -5.9345022e-09 3.1329326e-07 5.2782799e-07 -8.5892476e-07 -329.57205 0 65887 -329.57205 -329.57205 3.6391459e-09 2.8632211e-09 -1.133068e-09 9.1872845e-09 -329.57205 0 Loop time of 1.27766 on 1 procs for 962 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571896714 -329.572052359 -329.572052359 Force two-norm initial, final = 0.198829 2.46123e-11 Force max component initial, final = 0.190108 1.14177e-11 Final line search alpha, max atom move = 1 1.14177e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 83.66 Neigh | 0.041832 | 0.041832 | 0.041832 | 0.0 | 3.27 Comm | 0.036918 | 0.036918 | 0.036918 | 0.0 | 2.89 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.07 Other | | 0.129 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 65887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65887 -329.59469 -329.59469 -116.07438 -7.5934701 -28.407278 -312.22241 -329.59469 0 65900 -329.59524 -329.59524 -16.47635 12.934674 -30.244506 -32.119217 -329.59524 0 66000 -329.5953 -329.5953 2.6613995 -1.1275713 2.9830656 6.1287044 -329.5953 0 66100 -329.5953 -329.5953 0.58988311 1.8238102 -0.52345933 0.46929846 -329.5953 0 66200 -329.5953 -329.5953 0.10155528 0.016564543 0.11739559 0.1707057 -329.5953 0 66283 -329.5953 -329.5953 0.02910214 0.014341869 0.040059771 0.032904782 -329.5953 0 Loop time of 0.40108 on 1 procs for 396 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 = -329.594685379 -329.595299894 -329.595299894 Force two-norm initial, final = 0.402744 6.73124e-05 Force max component initial, final = 0.388002 4.97781e-05 Final line search alpha, max atom move = 1 4.97781e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32555 | 0.32555 | 0.32555 | 0.0 | 81.17 Neigh | 0.01817 | 0.01817 | 0.01817 | 0.0 | 4.53 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 2.79 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.11 Other | | 0.04567 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 66283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66283 -329.62858 -329.62858 -157.97782 20.924608 -36.057172 -458.80089 -329.62858 0 66300 -329.62978 -329.62978 15.046683 19.866586 47.02919 -21.755727 -329.62978 0 66400 -329.62992 -329.62992 -0.53648618 0.70539385 -0.15489258 -2.1599598 -329.62992 0 66500 -329.62992 -329.62992 -0.22296725 -1.0978717 0.22366211 0.20530784 -329.62992 0 66600 -329.62992 -329.62992 -0.30253678 0.86824391 -0.80242809 -0.97342617 -329.62992 0 66700 -329.62992 -329.62992 0.0056116676 0.015450261 0.0077333921 -0.0063486502 -329.62992 0 66733 -329.62992 -329.62992 -0.00041298636 0.0077657311 0.014220406 -0.023225096 -329.62992 0 Loop time of 0.631418 on 1 procs for 450 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.628579312 -329.629916794 -329.629916794 Force two-norm initial, final = 0.591402 3.82451e-05 Force max component initial, final = 0.570093 2.88594e-05 Final line search alpha, max atom move = 1 2.88594e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49332 | 0.49332 | 0.49332 | 0.0 | 78.13 Neigh | 0.040712 | 0.040712 | 0.040712 | 0.0 | 6.45 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 2.18 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.08 Other | | 0.08301 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66733 -329.67289 -329.67289 -198.78499 43.564381 -37.772227 -602.14711 -329.67289 0 66800 -329.6752 -329.6752 11.257825 17.204978 14.357406 2.2110924 -329.6752 0 66900 -329.67523 -329.67523 -1.2773179 -0.15150425 -2.0392312 -1.6412183 -329.67523 0 67000 -329.67523 -329.67523 -0.3129844 -0.35556807 -0.2585671 -0.32481803 -329.67523 0 67100 -329.67523 -329.67523 0.32047222 0.69163273 0.88229507 -0.61251113 -329.67523 0 67200 -329.67523 -329.67523 0.10160045 0.077035485 0.2090992 0.018666652 -329.67523 0 67300 -329.67523 -329.67523 0.019576218 0.02264931 -0.042530136 0.078609478 -329.67523 0 67323 -329.67523 -329.67523 -0.0013119067 0.0045199384 -0.0012556076 -0.0072000509 -329.67523 0 Loop time of 0.514028 on 1 procs for 590 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 = -329.672892493 -329.675229922 -329.675229922 Force two-norm initial, final = 0.776189 1.31546e-05 Force max component initial, final = 0.748097 8.94568e-06 Final line search alpha, max atom move = 1 8.94568e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42112 | 0.42112 | 0.42112 | 0.0 | 81.93 Neigh | 0.02797 | 0.02797 | 0.02797 | 0.0 | 5.44 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 3.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.04797 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67323 -329.72735 -329.72735 -243.65825 49.830429 -34.639352 -746.16582 -329.72735 0 67400 -329.73097 -329.73097 -18.140596 18.655973 -51.27955 -21.79821 -329.73097 0 67500 -329.731 -329.731 0.60359495 0.59215249 0.59539808 0.62323427 -329.731 0 67600 -329.731 -329.731 0.16323194 -0.085492148 0.42672929 0.14845869 -329.731 0 67700 -329.731 -329.731 0.089280726 0.092536865 0.086497235 0.088808078 -329.731 0 67800 -329.731 -329.731 1.4495485e-05 5.0270691e-05 2.036769e-07 -6.9879129e-06 -329.731 0 67900 -329.731 -329.731 -2.0230324e-05 -6.6291443e-05 -9.8494808e-06 1.5449952e-05 -329.731 0 68000 -329.731 -329.731 -2.5762357e-09 1.6758163e-08 3.7784564e-10 -2.4864716e-08 -329.731 0 68021 -329.731 -329.731 2.3581179e-08 -1.6751838e-08 2.4809623e-08 6.2685752e-08 -329.731 0 Loop time of 0.643997 on 1 procs for 698 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.727348839 -329.730997153 -329.730997153 Force two-norm initial, final = 0.960205 9.0169e-11 Force max component initial, final = 0.926846 7.78713e-11 Final line search alpha, max atom move = 1 7.78713e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54115 | 0.54115 | 0.54115 | 0.0 | 84.03 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 4.35 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 2.88 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.11 Other | | 0.05551 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68021 -329.7921 -329.7921 -292.76239 40.408425 -29.976589 -888.719 -329.7921 0 68100 -329.79732 -329.79732 12.001091 16.826045 0.050092778 19.127135 -329.79732 0 68200 -329.79738 -329.79738 0.16587985 -0.15980082 -1.6528039 2.3102443 -329.79738 0 68300 -329.79738 -329.79738 0.35918566 -0.051190626 0.90812937 0.22061822 -329.79738 0 68400 -329.79738 -329.79738 0.00014716262 0.00074144428 -0.00045492581 0.00015496939 -329.79738 0 68451 -329.79738 -329.79738 -0.00012982524 -0.00079264752 0.00060925377 -0.00020608198 -329.79738 0 Loop time of 0.575755 on 1 procs for 430 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792098891 -329.797378491 -329.797378491 Force two-norm initial, final = 1.14133 1.4749e-06 Force max component initial, final = 1.10366 9.83933e-07 Final line search alpha, max atom move = 1 9.83933e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46387 | 0.46387 | 0.46387 | 0.0 | 80.57 Neigh | 0.049275 | 0.049275 | 0.049275 | 0.0 | 8.56 Comm | 0.026495 | 0.026495 | 0.026495 | 0.0 | 4.60 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.07 Other | | 0.03561 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68451 -329.86761 -329.86761 -344.66693 15.30391 -28.026805 -1021.2779 -329.86761 0 68500 -329.8745 -329.8745 15.610125 -8.1836548 61.063448 -6.0494181 -329.8745 0 68600 -329.87475 -329.87475 10.298802 3.9301911 20.129027 6.8371871 -329.87475 0 68700 -329.87477 -329.87477 1.2866582 1.1149672 1.0154373 1.7295702 -329.87477 0 68800 -329.87477 -329.87477 0.054021432 0.13717037 -0.13446974 0.15936367 -329.87477 0 68900 -329.87477 -329.87477 0.068624162 0.059314186 0.033052495 0.1135058 -329.87477 0 69000 -329.87477 -329.87477 0.042838148 0.021511131 0.12375638 -0.016753071 -329.87477 0 69100 -329.87477 -329.87477 0.0483697 0.059507606 -0.041138283 0.12673978 -329.87477 0 69200 -329.87477 -329.87477 -0.0029121575 -0.013263173 0.012120953 -0.0075942528 -329.87477 0 69300 -329.87477 -329.87477 6.5530959e-06 8.6917437e-06 4.5048478e-06 6.4626962e-06 -329.87477 0 69400 -329.87477 -329.87477 4.2353564e-10 -5.2545509e-10 -4.4086947e-09 6.2047567e-09 -329.87477 0 69494 -329.87477 -329.87477 -7.0307566e-09 4.3143809e-09 -1.5539612e-08 -9.8670389e-09 -329.87477 0 Loop time of 1.08398 on 1 procs for 1043 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.867605787 -329.874769699 -329.874769699 Force two-norm initial, final = 1.31018 2.3842e-11 Force max component initial, final = 1.26792 1.92864e-11 Final line search alpha, max atom move = 1 1.92864e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88303 | 0.88303 | 0.88303 | 0.0 | 81.46 Neigh | 0.048599 | 0.048599 | 0.048599 | 0.0 | 4.48 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 3.70 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.111 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69494 -329.95423 -329.95423 -392.87368 -21.204729 -29.036796 -1128.3795 -329.95423 0 69500 -329.96125 -329.96125 244.70253 78.484704 211.13234 444.49054 -329.96125 0 69600 -329.96326 -329.96326 -7.8017306 21.483871 -7.7479385 -37.141124 -329.96326 0 69700 -329.96331 -329.96331 0.34698593 -0.52515787 2.6306891 -1.0645734 -329.96331 0 69800 -329.96331 -329.96331 0.069714351 0.27847496 0.26394478 -0.33327669 -329.96331 0 69900 -329.96331 -329.96331 0.00072011556 0.016196305 -0.012445382 -0.0015905768 -329.96331 0 70000 -329.96331 -329.96331 0.037717586 0.031849059 0.021757087 0.059546612 -329.96331 0 70100 -329.96331 -329.96331 0.0014633027 -0.0094067972 -0.0020881834 0.015884889 -329.96331 0 70200 -329.96331 -329.96331 0.00096942231 0.00090365914 0.0010560986 0.00094850915 -329.96331 0 70300 -329.96331 -329.96331 -1.2915784e-07 1.8378795e-06 -1.6485262e-06 -5.7682677e-07 -329.96331 0 70386 -329.96331 -329.96331 5.6501098e-08 8.3265601e-08 2.8912304e-08 5.7325388e-08 -329.96331 0 Loop time of 1.12191 on 1 procs for 892 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.954225754 -329.963314045 -329.963314045 Force two-norm initial, final = 1.44865 1.30685e-10 Force max component initial, final = 1.40042 1.03285e-10 Final line search alpha, max atom move = 1 1.03285e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89407 | 0.89407 | 0.89407 | 0.0 | 79.69 Neigh | 0.073409 | 0.073409 | 0.073409 | 0.0 | 6.54 Comm | 0.062057 | 0.062057 | 0.062057 | 0.0 | 5.53 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.08 Other | | 0.09132 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 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 : 70386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70386 -330.05122 -330.05122 -424.97444 -55.368522 -25.108921 -1194.4459 -330.05122 0 70400 -330.06079 -330.06079 24.754977 51.010854 -4.3045612 27.558639 -330.06079 0 70500 -330.06185 -330.06185 32.966355 41.336241 51.035467 6.527358 -330.06185 0 70600 -330.06192 -330.06192 -1.4894584 -3.2517664 1.560583 -2.7771918 -330.06192 0 70700 -330.06192 -330.06192 -0.94424068 -2.6153842 -0.76071061 0.54337276 -330.06192 0 70800 -330.06193 -330.06193 0.11971428 1.2929875 -1.6760439 0.74219917 -330.06193 0 70900 -330.06193 -330.06193 0.059478162 -0.018680107 0.12399795 0.073116639 -330.06193 0 71000 -330.06193 -330.06193 0.0037070742 0.0055339696 0.0021701806 0.0034170724 -330.06193 0 71100 -330.06193 -330.06193 0.0018357692 0.006326003 -0.00033675812 -0.00048193741 -330.06193 0 71200 -330.06193 -330.06193 5.0819892e-08 -4.726409e-08 1.7023565e-07 2.9488119e-08 -330.06193 0 71228 -330.06193 -330.06193 5.0347114e-08 -1.3396509e-07 -3.5892414e-07 6.4393057e-07 -330.06193 0 Loop time of 1.13951 on 1 procs for 842 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05121863 -330.061926354 -330.061926354 Force two-norm initial, final = 1.53677 9.33984e-10 Force max component initial, final = 1.48187 7.99029e-10 Final line search alpha, max atom move = 1 7.99029e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93067 | 0.93067 | 0.93067 | 0.0 | 81.67 Neigh | 0.051491 | 0.051491 | 0.051491 | 0.0 | 4.52 Comm | 0.050407 | 0.050407 | 0.050407 | 0.0 | 4.42 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.07 Other | | 0.1059 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71228 -330.15551 -330.15551 -430.64839 -75.700816 -5.3288524 -1210.9155 -330.15551 0 71300 -330.16709 -330.16709 6.8490006 9.2514638 20.866038 -9.5705004 -330.16709 0 71400 -330.16718 -330.16718 0.27571682 0.20594781 0.590031 0.031171671 -330.16718 0 71500 -330.16718 -330.16718 -1.6629081 -2.4636082 -2.2935411 -0.23157497 -330.16718 0 71600 -330.16718 -330.16718 0.62124642 1.004173 0.3768312 0.48273501 -330.16718 0 71700 -330.16718 -330.16718 0.34356816 -0.36614686 0.7192698 0.67758153 -330.16718 0 71800 -330.16718 -330.16718 0.10347639 0.12458561 0.050866928 0.13497663 -330.16718 0 71900 -330.16718 -330.16718 0.39354894 0.12530452 0.54767609 0.50766621 -330.16718 0 72000 -330.16718 -330.16718 -0.00047415619 -0.03817004 0.030485813 0.0062617588 -330.16718 0 72100 -330.16718 -330.16718 1.1498641e-05 -4.9119782e-05 8.9542528e-05 -5.9268245e-06 -330.16718 0 72200 -330.16718 -330.16718 -1.1555173e-06 1.2921146e-05 -6.3800824e-07 -1.5749689e-05 -330.16718 0 72285 -330.16718 -330.16718 -4.4603722e-08 -4.9481395e-08 -4.2548992e-08 -4.1780779e-08 -330.16718 0 Loop time of 1.68722 on 1 procs for 1057 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 = -330.155506784 -330.167184333 -330.167184333 Force two-norm initial, final = 1.56154 1.67982e-10 Force max component initial, final = 1.50172 6.13292e-11 Final line search alpha, max atom move = 1 6.13292e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 82.06 Neigh | 0.046371 | 0.046371 | 0.046371 | 0.0 | 2.75 Comm | 0.0565 | 0.0565 | 0.0565 | 0.0 | 3.35 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.07 Other | | 0.1983 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72285 -330.2613 -330.2613 -413.0522 -93.659261 29.471322 -1174.9687 -330.2613 0 72300 -330.2719 -330.2719 -16.325854 -50.892387 -45.546298 47.461123 -330.2719 0 72400 -330.27304 -330.27304 -20.614254 -20.448999 -2.3918251 -39.001938 -330.27304 0 72500 -330.27308 -330.27308 -0.64674728 -1.2778688 0.53148158 -1.1938546 -330.27308 0 72600 -330.27308 -330.27308 -0.917655 -1.5390156 -1.2681202 0.054170795 -330.27308 0 72700 -330.27308 -330.27308 0.00073207848 0.027248432 0.044424482 -0.069476679 -330.27308 0 72800 -330.27308 -330.27308 -0.037653598 -0.030527258 -0.038030995 -0.044402541 -330.27308 0 72900 -330.27308 -330.27308 -0.0010612915 -0.0020668654 -0.00054719745 -0.00056981165 -330.27308 0 73000 -330.27308 -330.27308 2.1393627e-05 4.6004145e-05 -9.0623904e-07 1.9082977e-05 -330.27308 0 73089 -330.27308 -330.27308 -1.5635478e-10 -1.729828e-09 -2.663231e-09 3.9239947e-09 -330.27308 0 Loop time of 1.41879 on 1 procs for 804 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261303433 -330.273078149 -330.273078149 Force two-norm initial, final = 1.51974 1.13343e-11 Force max component initial, final = 1.4566 4.86593e-12 Final line search alpha, max atom move = 1 4.86593e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 82.13 Neigh | 0.084504 | 0.084504 | 0.084504 | 0.0 | 5.96 Comm | 0.054759 | 0.054759 | 0.054759 | 0.0 | 3.86 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.1132 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73089 -330.36104 -330.36104 -378.42033 -126.73328 69.596015 -1078.1237 -330.36104 0 73100 -330.37008 -330.37008 -250.23992 86.373864 -620.57049 -216.52314 -330.37008 0 73200 -330.37178 -330.37178 -76.534579 -182.15823 -14.442194 -33.003319 -330.37178 0 73300 -330.37182 -330.37182 -1.2916898 -1.0066047 -0.93658119 -1.9318835 -330.37182 0 73400 -330.37182 -330.37182 0.49033458 0.60225265 0.66498517 0.20376591 -330.37182 0 73500 -330.37182 -330.37182 -0.31246051 -0.24098092 -0.22025684 -0.47614375 -330.37182 0 73580 -330.37182 -330.37182 0.00061370936 -0.0035119187 0.0031385929 0.0022144539 -330.37182 0 Loop time of 0.638693 on 1 procs for 491 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361039437 -330.371824199 -330.371824199 Force two-norm initial, final = 1.40358 1.00074e-05 Force max component initial, final = 1.33609 4.35011e-06 Final line search alpha, max atom move = 1 4.35011e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4742 | 0.4742 | 0.4742 | 0.0 | 74.24 Neigh | 0.051742 | 0.051742 | 0.051742 | 0.0 | 8.10 Comm | 0.028794 | 0.028794 | 0.028794 | 0.0 | 4.51 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.07 Other | | 0.08339 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73580 -330.44647 -330.44647 -319.05407 -168.95785 110.14889 -898.35326 -330.44647 0 73600 -330.45415 -330.45415 30.042447 28.174955 32.118464 29.833924 -330.45415 0 73700 -330.45485 -330.45485 10.351167 15.926006 6.094659 9.0328363 -330.45485 0 73800 -330.45488 -330.45488 2.2944762 2.1750579 1.3697198 3.3386509 -330.45488 0 73900 -330.45488 -330.45488 0.22036982 0.18849443 0.31706361 0.15555143 -330.45488 0 74000 -330.45488 -330.45488 -0.0049376356 0.048268252 -0.078247665 0.015166506 -330.45488 0 74100 -330.45488 -330.45488 -0.0048555369 -0.0015286625 -0.0067398526 -0.0062980957 -330.45488 0 74200 -330.45488 -330.45488 -0.008187362 -0.015225453 -0.010579981 0.0012433478 -330.45488 0 74300 -330.45488 -330.45488 -0.00082582982 -0.0065842926 -0.0035129121 0.0076197152 -330.45488 0 74400 -330.45488 -330.45488 -8.4529663e-07 -1.241582e-05 7.0997386e-06 2.7801915e-06 -330.45488 0 74500 -330.45488 -330.45488 -8.3032168e-09 1.766492e-08 -3.9971323e-08 -2.6032467e-09 -330.45488 0 74555 -330.45488 -330.45488 1.3885502e-08 2.4540861e-08 -7.6685691e-10 1.7882501e-08 -330.45488 0 Loop time of 0.911877 on 1 procs for 975 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446468059 -330.454884556 -330.454884556 Force two-norm initial, final = 1.18845 3.78066e-11 Force max component initial, final = 1.11296 3.03928e-11 Final line search alpha, max atom move = 1 3.03928e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79061 | 0.79061 | 0.79061 | 0.0 | 86.70 Neigh | 0.0306 | 0.0306 | 0.0306 | 0.0 | 3.36 Comm | 0.022648 | 0.022648 | 0.022648 | 0.0 | 2.48 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.06696 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74555 -330.50986 -330.50986 -218.00948 -192.62736 150.39669 -611.79778 -330.50986 0 74600 -330.51428 -330.51428 -2.3564488 -4.5803825 -6.7028826 4.2139186 -330.51428 0 74700 -330.51449 -330.51449 5.0696121 1.5709903 8.2915776 5.3462684 -330.51449 0 74800 -330.5145 -330.5145 0.65729293 0.6760134 0.67782541 0.61803999 -330.5145 0 74900 -330.5145 -330.5145 0.16449143 -0.25310158 0.30335454 0.44322133 -330.5145 0 75000 -330.5145 -330.5145 -0.0013335179 -0.0013176718 -0.0037144775 0.0010315956 -330.5145 0 75100 -330.5145 -330.5145 0.00084252926 0.00020046131 0.0041807171 -0.0018535906 -330.5145 0 75200 -330.5145 -330.5145 0.0020569773 0.0009642023 0.0021484279 0.0030583017 -330.5145 0 75300 -330.5145 -330.5145 0.00021183025 -0.00050733063 -2.4294825e-06 0.0011452509 -330.5145 0 75400 -330.5145 -330.5145 2.0782285e-08 -2.8658713e-07 2.7926907e-07 6.9664918e-08 -330.5145 0 75432 -330.5145 -330.5145 -4.0157728e-10 -6.4193416e-09 1.0852569e-09 4.1293528e-09 -330.5145 0 Loop time of 1.1174 on 1 procs for 877 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509858167 -330.514495874 -330.514495874 Force two-norm initial, final = 0.849045 1.80758e-11 Force max component initial, final = 0.757752 7.94954e-12 Final line search alpha, max atom move = 1 7.94954e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94424 | 0.94424 | 0.94424 | 0.0 | 84.50 Neigh | 0.044678 | 0.044678 | 0.044678 | 0.0 | 4.00 Comm | 0.044113 | 0.044113 | 0.044113 | 0.0 | 3.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.08 Other | | 0.08332 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75432 -330.54628 -330.54628 -92.178193 -188.62838 186.97761 -274.88381 -330.54628 0 75500 -330.54742 -330.54742 11.420457 18.315214 8.9613598 6.9847967 -330.54742 0 75600 -330.54744 -330.54744 -3.3868037 -4.7281019 0.51825777 -5.9505669 -330.54744 0 75700 -330.54744 -330.54744 -0.6880259 -0.35379915 -0.95014012 -0.76013842 -330.54744 0 75800 -330.54744 -330.54744 -2.7722941 -1.6789165 -3.2882831 -3.3496828 -330.54744 0 75900 -330.54744 -330.54744 0.028117189 -0.15348958 0.063663465 0.17417768 -330.54744 0 76000 -330.54744 -330.54744 0.015950651 0.025084114 -0.0084973921 0.031265231 -330.54744 0 76100 -330.54744 -330.54744 0.0015788669 0.0011472069 0.0020584743 0.0015309195 -330.54744 0 76136 -330.54744 -330.54744 8.6949924e-06 -0.00014014637 0.00036010532 -0.00019387398 -330.54744 0 Loop time of 0.609222 on 1 procs for 704 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.546280031 -330.547438465 -330.547438465 Force two-norm initial, final = 0.486506 5.37247e-07 Force max component initial, final = 0.340393 4.45744e-07 Final line search alpha, max atom move = 1 4.45744e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51219 | 0.51219 | 0.51219 | 0.0 | 84.07 Neigh | 0.024712 | 0.024712 | 0.024712 | 0.0 | 4.06 Comm | 0.017953 | 0.017953 | 0.017953 | 0.0 | 2.95 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.05356 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 58 Dangerous builds = 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 : 76136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76136 -330.55628 -330.55628 -16.578928 -204.33484 211.18786 -56.589808 -330.55628 0 76200 -330.55642 -330.55642 1.2454597 0.78500754 1.944551 1.0068206 -330.55642 0 76300 -330.55642 -330.55642 0.41246773 -0.41657763 0.80200127 0.85197954 -330.55642 0 76400 -330.55642 -330.55642 1.3717318 1.8760528 0.67084536 1.5682972 -330.55642 0 76500 -330.55642 -330.55642 -0.02481932 0.00082634186 -0.010359919 -0.064924383 -330.55642 0 76600 -330.55642 -330.55642 0.0091560334 0.0012680225 -0.0042860023 0.03048608 -330.55642 0 76688 -330.55642 -330.55642 0.00010643878 0.00092460479 -0.001015336 0.0004100476 -330.55642 0 Loop time of 0.505113 on 1 procs for 552 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 = -330.556279043 -330.556417454 -330.556417454 Force two-norm initial, final = 0.3716 1.78431e-06 Force max component initial, final = 0.261493 1.25679e-06 Final line search alpha, max atom move = 1 1.25679e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4301 | 0.4301 | 0.4301 | 0.0 | 85.15 Neigh | 0.012499 | 0.012499 | 0.012499 | 0.0 | 2.47 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 2.85 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.11 Other | | 0.04744 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 76688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76688 -330.54607 -330.54607 19.604427 3.8696447 -11.466271 66.409908 -330.54607 0 76700 -330.54612 -330.54612 -2.1360228 -4.7646177 -3.8221675 2.1787168 -330.54612 0 76800 -330.54613 -330.54613 0.2286981 0.43943044 0.20253654 0.044127301 -330.54613 0 76900 -330.54613 -330.54613 0.0011639759 -0.0054595453 -0.027130773 0.036082246 -330.54613 0 77000 -330.54613 -330.54613 -0.00035987917 0.012830359 0.0025208692 -0.016430866 -330.54613 0 77100 -330.54613 -330.54613 2.6411294e-05 -0.0004189816 0.0007837287 -0.00028551323 -330.54613 0 77200 -330.54613 -330.54613 -2.8171356e-08 1.7962498e-10 -7.4717951e-09 -7.7221897e-08 -330.54613 0 77232 -330.54613 -330.54613 1.0712002e-08 1.0062193e-08 3.4542484e-08 -1.2468671e-08 -330.54613 0 Loop time of 0.708413 on 1 procs for 544 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 = -330.546072582 -330.546133251 -330.546133251 Force two-norm initial, final = 0.0878875 5.05274e-11 Force max component initial, final = 0.0822275 4.27719e-11 Final line search alpha, max atom move = 1 4.27719e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5971 | 0.5971 | 0.5971 | 0.0 | 84.29 Neigh | 0.0057831 | 0.0057831 | 0.0057831 | 0.0 | 0.82 Comm | 0.028692 | 0.028692 | 0.028692 | 0.0 | 4.05 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.07614 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 77232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77232 -330.53285 -330.53285 38.370938 -222.69323 224.19295 113.6131 -330.53285 0 77300 -330.5331 -330.5331 -1.267387 1.7993567 2.8825285 -8.4840461 -330.5331 0 77400 -330.53311 -330.53311 0.14430406 0.13715851 -0.059900757 0.35565444 -330.53311 0 77500 -330.53311 -330.53311 0.61657697 -0.066955493 1.354684 0.56200239 -330.53311 0 77600 -330.53311 -330.53311 0.029105928 0.011388743 -0.067979237 0.14390828 -330.53311 0 77700 -330.53311 -330.53311 0.003078752 0.0022463142 -0.0095919924 0.016581934 -330.53311 0 77747 -330.53311 -330.53311 -0.00034404896 -0.0029207518 0.00031771202 0.001570893 -330.53311 0 Loop time of 0.934697 on 1 procs for 515 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 = -330.532851331 -330.533106237 -330.533106237 Force two-norm initial, final = 0.418565 4.20429e-06 Force max component initial, final = 0.277597 3.61779e-06 Final line search alpha, max atom move = 1 3.61779e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79084 | 0.79084 | 0.79084 | 0.0 | 84.61 Neigh | 0.014845 | 0.014845 | 0.014845 | 0.0 | 1.59 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.1139 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 77747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77747 -330.50479 -330.50479 92.815941 -225.8 238.81075 265.43708 -330.50479 0 77800 -330.5056 -330.5056 -2.5691758 -5.1090419 -2.2318959 -0.36658968 -330.5056 0 77900 -330.50562 -330.50562 0.86290076 0.80831527 -0.11552488 1.8959119 -330.50562 0 78000 -330.50562 -330.50562 0.39622413 -0.17466072 0.65776567 0.70556743 -330.50562 0 78100 -330.50562 -330.50562 1.3246732 1.1818692 -0.54941997 3.3415705 -330.50562 0 78200 -330.50562 -330.50562 -0.030571942 -0.03880198 -0.061957457 0.0090436098 -330.50562 0 78300 -330.50562 -330.50562 -0.00037068043 -0.0002688504 -0.00066222279 -0.00018096811 -330.50562 0 78383 -330.50562 -330.50562 2.4765005e-06 9.4012375e-06 4.3864692e-05 -4.5836428e-05 -330.50562 0 Loop time of 1.08979 on 1 procs for 636 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504790716 -330.505618327 -330.505618327 Force two-norm initial, final = 0.53351 8.14648e-08 Force max component initial, final = 0.328676 5.67507e-08 Final line search alpha, max atom move = 1 5.67507e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88477 | 0.88477 | 0.88477 | 0.0 | 81.19 Neigh | 0.071714 | 0.071714 | 0.071714 | 0.0 | 6.58 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 1.75 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.07 Other | | 0.1133 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78383 -330.46829 -330.46829 122.70636 -214.1574 231.70653 350.56995 -330.46829 0 78400 -330.46945 -330.46945 -4.6728444 -1.6908781 -11.499365 -0.82829009 -330.46945 0 78500 -330.46955 -330.46955 -0.14890968 -1.2744038 1.0200811 -0.19240639 -330.46955 0 78600 -330.46955 -330.46955 0.62754753 0.28029921 1.2821651 0.32017833 -330.46955 0 78680 -330.46955 -330.46955 0.021892083 0.040882189 -0.012450292 0.037244352 -330.46955 0 Loop time of 0.428465 on 1 procs for 297 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 = -330.468291795 -330.469553765 -330.469553765 Force two-norm initial, final = 0.599811 7.09229e-05 Force max component initial, final = 0.434121 5.06462e-05 Final line search alpha, max atom move = 1 5.06462e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26969 | 0.26969 | 0.26969 | 0.0 | 62.94 Neigh | 0.041466 | 0.041466 | 0.041466 | 0.0 | 9.68 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 5.94 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.08 Other | | 0.09146 | | | 21.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 78680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78680 -330.42929 -330.42929 127.50792 -183.73771 204.04526 362.21621 -330.42929 0 78700 -330.43047 -330.43047 25.464348 -30.035589 91.484774 14.943858 -330.43047 0 78800 -330.43056 -330.43056 -1.625895 -0.10634122 -6.1753064 1.4039626 -330.43056 0 78900 -330.43056 -330.43056 0.69725383 1.4686159 0.3226383 0.30050734 -330.43056 0 79000 -330.43056 -330.43056 0.37392489 0.88971617 -0.10985563 0.34191412 -330.43056 0 79100 -330.43056 -330.43056 0.20377873 0.58366481 -0.058488343 0.086159717 -330.43056 0 79200 -330.43056 -330.43056 0.030404723 0.1272872 -0.043367989 0.0072949613 -330.43056 0 79300 -330.43056 -330.43056 0.053201741 0.079405191 0.055460594 0.024739438 -330.43056 0 79400 -330.43056 -330.43056 0.020960005 0.0012899723 0.043958244 0.0176318 -330.43056 0 79500 -330.43056 -330.43056 4.005489e-07 -9.2416815e-06 7.5199509e-06 2.9233773e-06 -330.43056 0 79600 -330.43056 -330.43056 2.1418973e-06 2.3207565e-06 2.0616989e-06 2.0432364e-06 -330.43056 0 79635 -330.43056 -330.43056 -1.0985338e-08 1.6698163e-07 1.8494068e-08 -2.1843171e-07 -330.43056 0 Loop time of 1.16972 on 1 procs for 955 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 = -330.42928798 -330.430564072 -330.430564072 Force two-norm initial, final = 0.580234 3.46604e-10 Force max component initial, final = 0.448582 2.70481e-10 Final line search alpha, max atom move = 1 2.70481e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99598 | 0.99598 | 0.99598 | 0.0 | 85.15 Neigh | 0.023626 | 0.023626 | 0.023626 | 0.0 | 2.02 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 2.23 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.09 Other | | 0.1228 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79635 -330.39253 -330.39253 121.22739 -127.14974 165.85409 324.97782 -330.39253 0 79700 -330.39353 -330.39353 -7.4900563 -11.59177 -1.7689708 -9.1094279 -330.39353 0 79800 -330.39354 -330.39354 0.00026506983 0.13336625 -0.067898216 -0.064672826 -330.39354 0 79900 -330.39354 -330.39354 2.9703899e-05 -0.00030645786 7.1070956e-05 0.0003244986 -330.39354 0 79932 -330.39354 -330.39354 0.00017503704 -0.0032639477 0.00071183759 0.0030772212 -330.39354 0 Loop time of 0.502182 on 1 procs for 297 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392534851 -330.393544646 -330.393544646 Force two-norm initial, final = 0.49513 5.89293e-06 Force max component initial, final = 0.402501 4.04364e-06 Final line search alpha, max atom move = 1 4.04364e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37906 | 0.37906 | 0.37906 | 0.0 | 75.48 Neigh | 0.036393 | 0.036393 | 0.036393 | 0.0 | 7.25 Comm | 0.031934 | 0.031934 | 0.031934 | 0.0 | 6.36 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.06 Other | | 0.05444 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79932 -330.362 -330.362 110.14497 -48.889554 122.74471 256.57974 -330.362 0 80000 -330.36263 -330.36263 -0.16858325 1.6419877 -4.8916901 2.7439526 -330.36263 0 80100 -330.36264 -330.36264 -0.74587797 -0.036624041 -0.91789797 -1.2831119 -330.36264 0 80200 -330.36264 -330.36264 -0.89776295 -1.8030086 -0.86130769 -0.028972513 -330.36264 0 80300 -330.36264 -330.36264 0.039654232 0.0070778664 0.17622392 -0.064339095 -330.36264 0 80400 -330.36264 -330.36264 -0.063825475 -0.065248439 -0.027882871 -0.098345114 -330.36264 0 80500 -330.36264 -330.36264 0.012011296 0.017312006 0.012424065 0.0062978158 -330.36264 0 80600 -330.36264 -330.36264 -0.0043957606 -0.0092286107 -0.012932421 0.0089737502 -330.36264 0 80650 -330.36264 -330.36264 0.00013453272 3.4012226e-05 0.0015453151 -0.0011757292 -330.36264 0 Loop time of 0.801958 on 1 procs for 718 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362000186 -330.362641258 -330.362641258 Force two-norm initial, final = 0.371853 2.74657e-06 Force max component initial, final = 0.317815 1.91421e-06 Final line search alpha, max atom move = 1 1.91421e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64215 | 0.64215 | 0.64215 | 0.0 | 80.07 Neigh | 0.048509 | 0.048509 | 0.048509 | 0.0 | 6.05 Comm | 0.029646 | 0.029646 | 0.029646 | 0.0 | 3.70 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.016872 | 0.016872 | 0.016872 | 0.0 | 2.10 Other | | 0.06466 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 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 : 80650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80650 -330.34075 -330.34075 82.991721 11.810602 74.959006 162.20555 -330.34075 0 80700 -330.34102 -330.34102 -0.30695955 1.7635208 -4.5180921 1.8336926 -330.34102 0 80800 -330.34103 -330.34103 0.26349328 0.19363934 0.24653472 0.35030577 -330.34103 0 80900 -330.34103 -330.34103 -0.022456737 0.068139816 -0.098927598 -0.03658243 -330.34103 0 81000 -330.34103 -330.34103 -0.0035101571 -0.0037754637 -0.0040520701 -0.0027029374 -330.34103 0 81100 -330.34103 -330.34103 -2.0023975e-08 3.9353207e-07 1.8021648e-07 -6.3382048e-07 -330.34103 0 81188 -330.34103 -330.34103 -1.1521943e-09 -1.9846961e-09 -1.9480202e-09 4.7613337e-10 -330.34103 0 Loop time of 0.783657 on 1 procs for 538 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34074567 -330.341029038 -330.341029038 Force two-norm initial, final = 0.232259 4.33509e-12 Force max component initial, final = 0.200935 2.45874e-12 Final line search alpha, max atom move = 1 2.45874e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67884 | 0.67884 | 0.67884 | 0.0 | 86.62 Neigh | 0.011134 | 0.011134 | 0.011134 | 0.0 | 1.42 Comm | 0.028305 | 0.028305 | 0.028305 | 0.0 | 3.61 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.09 Other | | 0.06462 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 81188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81188 -330.3304 -330.3304 26.663243 14.087599 21.647627 44.254504 -330.3304 0 81200 -330.33044 -330.33044 -1.3216619 -1.9393504 -1.8884054 -0.13723002 -330.33044 0 81300 -330.33045 -330.33045 -0.60028639 -1.2646669 -0.82971948 0.29352715 -330.33045 0 81400 -330.33045 -330.33045 -0.25844344 -0.43767523 0.053728286 -0.39138338 -330.33045 0 81500 -330.33045 -330.33045 -0.10468986 -0.069948754 -0.028752455 -0.21536838 -330.33045 0 81600 -330.33045 -330.33045 -0.32033136 -0.17682032 -0.051470455 -0.7327033 -330.33045 0 81700 -330.33045 -330.33045 -0.065935374 -0.038576409 -0.022350142 -0.13687957 -330.33045 0 81800 -330.33045 -330.33045 -0.088516687 0.053132278 -0.063537535 -0.2551448 -330.33045 0 81900 -330.33045 -330.33045 -0.090574795 -0.078547106 -0.070584645 -0.12259263 -330.33045 0 81930 -330.33045 -330.33045 -0.019809417 -0.0161406 -0.0022764841 -0.041011166 -330.33045 0 Loop time of 0.551624 on 1 procs for 742 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 = -330.330403382 -330.330448721 -330.330448721 Force two-norm initial, final = 0.0695592 6.23329e-05 Force max component initial, final = 0.0548247 5.08072e-05 Final line search alpha, max atom move = 1 5.08072e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 86.71 Neigh | 0.0061934 | 0.0061934 | 0.0061934 | 0.0 | 1.12 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 2.93 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05017 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 18 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 : 81930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81930 -330.33137 -330.33137 -46.701677 -22.533775 -33.938254 -83.633002 -330.33137 0 82000 -330.33142 -330.33142 -2.2742052 -0.97663588 -2.7992837 -3.0466961 -330.33142 0 82100 -330.33142 -330.33142 -0.28424382 0.45149298 -1.3718703 0.067645822 -330.33142 0 82200 -330.33142 -330.33142 -0.050642808 -0.83430506 0.0062629867 0.67611365 -330.33142 0 82300 -330.33142 -330.33142 0.097506359 0.18046681 0.34223242 -0.23018015 -330.33142 0 82400 -330.33142 -330.33142 0.0130907 0.029917366 -0.029631865 0.038986597 -330.33142 0 82500 -330.33142 -330.33142 0.0056676659 0.0048446517 0.010479756 0.00167859 -330.33142 0 82600 -330.33142 -330.33142 0.00097937904 0.00097417052 0.0006787359 0.0012852307 -330.33142 0 82700 -330.33142 -330.33142 -7.4261575e-09 2.7401257e-07 -2.5839459e-07 -3.7896451e-08 -330.33142 0 82778 -330.33142 -330.33142 1.1586466e-08 6.8163643e-09 4.7467067e-08 -1.9524032e-08 -330.33142 0 Loop time of 0.769603 on 1 procs for 848 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 = -330.331366243 -330.33141669 -330.33141669 Force two-norm initial, final = 0.117871 6.68764e-11 Force max component initial, final = 0.103611 5.8803e-11 Final line search alpha, max atom move = 1 5.8803e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66007 | 0.66007 | 0.66007 | 0.0 | 85.77 Neigh | 0.012749 | 0.012749 | 0.012749 | 0.0 | 1.66 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.50 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.10 Other | | 0.07664 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 82778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82778 -330.34344 -330.34344 -107.82016 -35.510365 -86.219003 -201.73112 -330.34344 0 82800 -330.34372 -330.34372 8.2141316 -15.686565 2.893993 37.434966 -330.34372 0 82900 -330.34375 -330.34375 -1.6167893 -2.8734576 0.22828302 -2.2051934 -330.34375 0 83000 -330.34375 -330.34375 -0.34267211 -0.66637267 -0.11315239 -0.24849128 -330.34375 0 83100 -330.34375 -330.34375 -0.054144785 -0.0068236408 -0.06834956 -0.087261154 -330.34375 0 83200 -330.34375 -330.34375 -0.0025733151 -0.0039841695 -0.0064229576 0.0026871817 -330.34375 0 83300 -330.34375 -330.34375 -0.00010447343 -0.00028006271 -4.8108455e-05 1.4750881e-05 -330.34375 0 83400 -330.34375 -330.34375 -1.003802e-05 -1.8584923e-05 3.693216e-05 -4.8461296e-05 -330.34375 0 83493 -330.34375 -330.34375 9.3195715e-05 0.00021034021 6.4150706e-06 6.2831862e-05 -330.34375 0 Loop time of 0.652712 on 1 procs for 715 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343440952 -330.343751104 -330.343751104 Force two-norm initial, final = 0.282746 2.74494e-07 Force max component initial, final = 0.24991 2.60552e-07 Final line search alpha, max atom move = 1 2.60552e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56681 | 0.56681 | 0.56681 | 0.0 | 86.84 Neigh | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.00 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.64 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.11 Other | | 0.0548 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 36 Dangerous builds = 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 : 83493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83493 -330.36555 -330.36555 -140.77263 8.4831025 -132.02592 -298.77508 -330.36555 0 83500 -330.36607 -330.36607 10.121538 61.209722 -32.542444 1.6973364 -330.36607 0 83600 -330.36626 -330.36626 7.8128823 9.9110568 0.34333315 13.184257 -330.36626 0 83700 -330.36626 -330.36626 0.17033735 0.28408695 0.38663709 -0.15971201 -330.36626 0 83800 -330.36626 -330.36626 0.038660288 -0.0092860256 -0.036255627 0.16152252 -330.36626 0 83900 -330.36626 -330.36626 0.10833369 -0.21262471 0.45448054 0.083145241 -330.36626 0 84000 -330.36626 -330.36626 0.1197672 0.15300827 0.14974442 0.056548899 -330.36626 0 84100 -330.36626 -330.36626 0.0035720955 -0.00088140798 0.0014962696 0.010101425 -330.36626 0 84200 -330.36626 -330.36626 -0.00064343528 -0.018233087 -0.005196451 0.021499233 -330.36626 0 84300 -330.36626 -330.36626 -4.5675928e-05 -2.1997307e-05 -1.8152306e-05 -9.687817e-05 -330.36626 0 84340 -330.36626 -330.36626 -3.1302089e-06 -4.1354314e-05 3.0102423e-05 1.8612641e-06 -330.36626 0 Loop time of 1.15421 on 1 procs for 847 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365549402 -330.366264074 -330.366264074 Force two-norm initial, final = 0.416368 6.35396e-08 Force max component initial, final = 0.370096 5.12168e-08 Final line search alpha, max atom move = 1 5.12168e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95919 | 0.95919 | 0.95919 | 0.0 | 83.10 Neigh | 0.05554 | 0.05554 | 0.05554 | 0.0 | 4.81 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 3.71 Output | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.09 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.0947 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84340 -330.39531 -330.39531 -156.19413 79.700721 -172.65491 -375.62819 -330.39531 0 84400 -330.39644 -330.39644 26.784545 -3.5793678 35.833593 48.09941 -330.39644 0 84500 -330.39648 -330.39648 0.44432395 0.15559806 0.54638949 0.6309843 -330.39648 0 84600 -330.39648 -330.39648 0.20584029 0.17382795 0.24383659 0.19985633 -330.39648 0 84700 -330.39648 -330.39648 0.52666017 0.15112707 1.1327325 0.29612098 -330.39648 0 84800 -330.39648 -330.39648 0.012760195 0.0045928231 0.027411415 0.0062763476 -330.39648 0 84900 -330.39648 -330.39648 -4.8848682e-05 -4.1085581e-05 -3.5672827e-05 -6.9787637e-05 -330.39648 0 85000 -330.39648 -330.39648 7.3780317e-09 -6.909115e-08 1.4580255e-08 7.664499e-08 -330.39648 0 85096 -330.39648 -330.39648 -4.3932664e-08 -3.2624492e-08 -4.6938251e-08 -5.2235248e-08 -330.39648 0 Loop time of 1.31736 on 1 procs for 756 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.395306336 -330.396476708 -330.396476708 Force two-norm initial, final = 0.535633 9.60584e-11 Force max component initial, final = 0.465238 6.47026e-11 Final line search alpha, max atom move = 1 6.47026e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 85.93 Neigh | 0.0421 | 0.0421 | 0.0421 | 0.0 | 3.20 Comm | 0.049447 | 0.049447 | 0.049447 | 0.0 | 3.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.09286 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 72 Dangerous builds = 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 : 85096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85096 -330.42944 -330.42944 -168.2896 135.50795 -209.77089 -430.60587 -330.42944 0 85100 -330.42973 -330.42973 -229.16793 -433.03099 -32.7051 -221.7677 -330.42973 0 85200 -330.43101 -330.43101 -1.0807059 -6.3996441 3.0842844 0.073241951 -330.43101 0 85300 -330.43103 -330.43103 -0.36640715 0.33486856 -0.29549731 -1.1385927 -330.43103 0 85400 -330.43103 -330.43103 -0.039863152 -0.18826708 0.27807669 -0.20939907 -330.43103 0 85500 -330.43103 -330.43103 -0.18477561 -0.085188978 -0.056647629 -0.41249023 -330.43103 0 85563 -330.43103 -330.43103 -0.0038040807 0.00090998866 -0.0067126779 -0.005609553 -330.43103 0 Loop time of 0.518399 on 1 procs for 467 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 = -330.429443749 -330.431033275 -330.431033275 Force two-norm initial, final = 0.631784 1.35174e-05 Force max component initial, final = 0.533259 8.31257e-06 Final line search alpha, max atom move = 1 8.31257e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39588 | 0.39588 | 0.39588 | 0.0 | 76.37 Neigh | 0.049049 | 0.049049 | 0.049049 | 0.0 | 9.46 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 2.80 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.11 Other | | 0.05826 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85563 -330.46402 -330.46402 -171.48617 169.87877 -240.56447 -443.77282 -330.46402 0 85600 -330.46566 -330.46566 -3.5031367 -5.0346634 -4.8325396 -0.64220698 -330.46566 0 85700 -330.46578 -330.46578 -2.466411 -4.7328333 2.5529825 -5.2193821 -330.46578 0 85800 -330.46578 -330.46578 0.24704802 0.26638102 0.34807798 0.12668505 -330.46578 0 85900 -330.46578 -330.46578 0.0025322462 0.036009681 -0.040342362 0.01192942 -330.46578 0 86000 -330.46578 -330.46578 6.5696642e-06 6.0441869e-06 1.0930292e-05 2.7345132e-06 -330.46578 0 86046 -330.46578 -330.46578 -5.7810214e-09 -1.9323085e-08 -6.8519345e-09 8.8319554e-09 -330.46578 0 Loop time of 0.672853 on 1 procs for 483 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.464016611 -330.465783153 -330.465783153 Force two-norm initial, final = 0.674315 3.37396e-11 Force max component initial, final = 0.549484 2.39148e-11 Final line search alpha, max atom move = 1 2.39148e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56803 | 0.56803 | 0.56803 | 0.0 | 84.42 Neigh | 0.029662 | 0.029662 | 0.029662 | 0.0 | 4.41 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 2.17 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.05991 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86046 -330.49377 -330.49377 -147.89331 195.76756 -258.1137 -381.33379 -330.49377 0 86100 -330.49514 -330.49514 -22.259725 -40.790092 -15.914715 -10.074366 -330.49514 0 86200 -330.49519 -330.49519 -1.1419797 -2.1404834 0.35520337 -1.6406592 -330.49519 0 86300 -330.49519 -330.49519 -1.4654527 -1.1341332 -0.83804995 -2.424175 -330.49519 0 86400 -330.49519 -330.49519 -4.3157629 -10.902502 -0.61763191 -1.4271547 -330.49519 0 86500 -330.49519 -330.49519 -0.036618414 -0.03918001 -0.028112218 -0.042563013 -330.49519 0 86600 -330.49519 -330.49519 -6.3069027e-06 -2.6265866e-05 -2.58561e-05 3.3201257e-05 -330.49519 0 86700 -330.49519 -330.49519 -6.5119008e-06 -5.6114465e-06 -6.6779877e-06 -7.2462682e-06 -330.49519 0 86800 -330.49519 -330.49519 3.5194778e-08 1.2416788e-08 5.0753675e-08 4.241387e-08 -330.49519 0 86837 -330.49519 -330.49519 4.487482e-09 1.9273067e-09 4.4350208e-09 7.1001186e-09 -330.49519 0 Loop time of 1.35537 on 1 procs for 791 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 = -330.493766885 -330.495193075 -330.495193075 Force two-norm initial, final = 0.631163 1.20894e-11 Force max component initial, final = 0.472098 8.79141e-12 Final line search alpha, max atom move = 1 8.79141e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 78.20 Neigh | 0.10664 | 0.10664 | 0.10664 | 0.0 | 7.87 Comm | 0.038214 | 0.038214 | 0.038214 | 0.0 | 2.82 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Other | | 0.1497 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86837 -330.51169 -330.51169 -85.018557 220.08922 -255.55205 -219.59284 -330.51169 0 86900 -330.51228 -330.51228 -6.0827541 -7.6359898 2.874806 -13.487078 -330.51228 0 87000 -330.5123 -330.5123 -0.39648317 -0.94252561 -0.80511979 0.5581959 -330.5123 0 87100 -330.5123 -330.5123 -2.2896206 -3.7967578 -3.0404227 -0.031681244 -330.5123 0 87200 -330.5123 -330.5123 -0.23560932 0.52069213 -0.22680292 -1.0007172 -330.5123 0 87300 -330.5123 -330.5123 0.34724316 1.0010126 -0.34668939 0.38740626 -330.5123 0 87400 -330.5123 -330.5123 0.01545818 0.0039843444 0.014647465 0.027742731 -330.5123 0 87500 -330.5123 -330.5123 -1.755681e-05 -7.6531597e-05 0.00015084176 -0.00012698059 -330.5123 0 87600 -330.5123 -330.5123 1.9801825e-07 1.370901e-07 1.4952431e-07 3.0744034e-07 -330.5123 0 87674 -330.5123 -330.5123 1.6484529e-09 1.5124561e-09 2.8596273e-09 5.732754e-10 -330.5123 0 Loop time of 1.2571 on 1 procs for 837 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51168756 -330.512302275 -330.512302275 Force two-norm initial, final = 0.503524 4.77989e-12 Force max component initial, final = 0.316333 3.54045e-12 Final line search alpha, max atom move = 1 3.54045e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 84.50 Neigh | 0.048341 | 0.048341 | 0.048341 | 0.0 | 3.85 Comm | 0.057755 | 0.057755 | 0.057755 | 0.0 | 4.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.07 Other | | 0.08773 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87674 -330.51034 -330.51034 5.7197285 236.57484 -235.59777 16.182114 -330.51034 0 87700 -330.51049 -330.51049 19.263798 18.246558 18.796103 20.748733 -330.51049 0 87800 -330.5105 -330.5105 -1.4751331 -0.30835649 -1.4959667 -2.6210761 -330.5105 0 87900 -330.5105 -330.5105 -0.24572497 -0.4485742 -0.15794097 -0.13065975 -330.5105 0 88000 -330.5105 -330.5105 -0.98725974 -1.6267799 -0.079338541 -1.2556608 -330.5105 0 88100 -330.5105 -330.5105 0.2314682 -0.058972012 0.40142234 0.35195428 -330.5105 0 88200 -330.5105 -330.5105 0.11855058 0.020155638 0.20027782 0.13521828 -330.5105 0 88300 -330.5105 -330.5105 0.17645155 0.24141677 0.28251252 0.0054253604 -330.5105 0 88400 -330.5105 -330.5105 0.0014266262 0.0014356245 0.005125085 -0.002280831 -330.5105 0 88500 -330.5105 -330.5105 0.00034754499 0.00033613151 0.00032946943 0.00037703403 -330.5105 0 88600 -330.5105 -330.5105 -6.2674518e-07 -1.9280264e-06 -3.5231654e-06 3.5709563e-06 -330.5105 0 88700 -330.5105 -330.5105 1.6973673e-09 -1.7978209e-09 -5.3689248e-09 1.2258848e-08 -330.5105 0 88760 -330.5105 -330.5105 -6.6772897e-09 -1.8227601e-08 4.8419192e-10 -2.2884598e-09 -330.5105 0 Loop time of 1.37192 on 1 procs for 1086 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510344731 -330.510500947 -330.510500947 Force two-norm initial, final = 0.414422 2.83322e-11 Force max component initial, final = 0.292818 2.25538e-11 Final line search alpha, max atom move = 1 2.25538e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 83.77 Neigh | 0.0068862 | 0.0068862 | 0.0068862 | 0.0 | 0.50 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 2.88 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.08 Other | | 0.1749 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 20 Dangerous builds = 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 : 88760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88760 -330.48353 -330.48353 153.30934 281.20375 -209.21991 387.94418 -330.48353 0 88800 -330.48494 -330.48494 6.5854817 5.0360116 4.3043222 10.416111 -330.48494 0 88900 -330.48501 -330.48501 -0.60878764 -0.23963683 -0.3460568 -1.2406693 -330.48501 0 89000 -330.48501 -330.48501 -1.59565 -2.4630489 -1.4263594 -0.89754155 -330.48501 0 89100 -330.48501 -330.48501 -0.095382005 0.23856055 -0.17089073 -0.35381584 -330.48501 0 89200 -330.48501 -330.48501 -0.03905236 -0.0347202 -0.050014239 -0.03242264 -330.48501 0 89300 -330.48501 -330.48501 -5.970469e-05 -2.6989573e-05 -3.5013212e-05 -0.00011711128 -330.48501 0 89335 -330.48501 -330.48501 2.2003329e-05 7.6719679e-05 0.00020315631 -0.000213866 -330.48501 0 Loop time of 0.612409 on 1 procs for 575 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 = -330.483530475 -330.485013279 -330.485013279 Force two-norm initial, final = 0.661661 3.78467e-07 Force max component initial, final = 0.480175 2.64675e-07 Final line search alpha, max atom move = 1 2.64675e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47689 | 0.47689 | 0.47689 | 0.0 | 77.87 Neigh | 0.028208 | 0.028208 | 0.028208 | 0.0 | 4.61 Comm | 0.015304 | 0.015304 | 0.015304 | 0.0 | 2.50 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.09129 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89335 -330.42638 -330.42638 370.509 348.7253 -171.4382 934.23989 -330.42638 0 89400 -330.43273 -330.43273 22.699369 -8.9016703 74.181871 2.8179049 -330.43273 0 89500 -330.43292 -330.43292 -2.6342025 -2.9433937 -2.3863281 -2.5728858 -330.43292 0 89600 -330.43292 -330.43292 0.93055133 1.4070021 0.7670235 0.61762836 -330.43292 0 89700 -330.43292 -330.43292 0.0048569222 -0.016385176 0.020020818 0.010935124 -330.43292 0 89800 -330.43292 -330.43292 0.037472395 0.043621892 0.029395556 0.039399737 -330.43292 0 89900 -330.43292 -330.43292 -0.0008693867 -0.0012882646 -0.00061192838 -0.00070796709 -330.43292 0 90000 -330.43292 -330.43292 4.5134712e-06 9.2894311e-06 2.7665117e-06 1.4844708e-06 -330.43292 0 90100 -330.43292 -330.43292 -2.8743183e-08 -2.8555676e-08 -1.5166255e-07 9.3988677e-08 -330.43292 0 90171 -330.43292 -330.43292 1.9831098e-09 6.1583463e-10 2.9283891e-09 2.4051056e-09 -330.43292 0 Loop time of 0.846723 on 1 procs for 836 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426378683 -330.432922316 -330.432922316 Force two-norm initial, final = 1.29355 5.70093e-12 Force max component initial, final = 1.15649 3.62727e-12 Final line search alpha, max atom move = 1 3.62727e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67134 | 0.67134 | 0.67134 | 0.0 | 79.29 Neigh | 0.067123 | 0.067123 | 0.067123 | 0.0 | 7.93 Comm | 0.033588 | 0.033588 | 0.033588 | 0.0 | 3.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.10 Other | | 0.07371 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90171 -330.34646 -330.34646 486.12016 309.56978 -125.3174 1274.1081 -330.34646 0 90200 -330.35717 -330.35717 -19.472226 -78.532462 25.800104 -5.6843212 -330.35717 0 90300 -330.35767 -330.35767 7.1670605 11.075636 9.0365328 1.3890126 -330.35767 0 90400 -330.35767 -330.35767 0.7879811 0.64604008 1.6012421 0.11666113 -330.35767 0 90500 -330.35767 -330.35767 1.5578163 -0.05292156 3.6638648 1.0625056 -330.35767 0 90600 -330.35767 -330.35767 -0.47793179 -0.30569929 -0.65269684 -0.47539923 -330.35767 0 90700 -330.35767 -330.35767 -0.14377814 -0.081748767 -0.19832387 -0.15126179 -330.35767 0 90800 -330.35767 -330.35767 -0.035464612 0.06725409 -0.074271929 -0.099375997 -330.35767 0 90896 -330.35767 -330.35767 -0.00070809177 -0.0013922669 -0.00063903206 -9.297635e-05 -330.35767 0 Loop time of 0.722643 on 1 procs for 725 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 = -330.346455928 -330.35767415 -330.35767415 Force two-norm initial, final = 1.6897 6.69776e-06 Force max component initial, final = 1.57763 1.72466e-06 Final line search alpha, max atom move = 1 1.72466e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59787 | 0.59787 | 0.59787 | 0.0 | 82.73 Neigh | 0.039288 | 0.039288 | 0.039288 | 0.0 | 5.44 Comm | 0.030333 | 0.030333 | 0.030333 | 0.0 | 4.20 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.10 Other | | 0.05431 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90896 -330.25316 -330.25316 526.52117 225.1275 -79.709911 1434.1459 -330.25316 0 90900 -330.2569 -330.2569 -412.48682 -1102.9606 -959.4302 824.9303 -330.2569 0 91000 -330.26676 -330.26676 13.041909 -5.0303864 26.110311 18.045804 -330.26676 0 91100 -330.26682 -330.26682 -2.8005601 -2.0586873 -2.9529986 -3.3899942 -330.26682 0 91200 -330.26682 -330.26682 -0.091341102 -2.2993246 2.0396146 -0.014313306 -330.26682 0 91300 -330.26682 -330.26682 0.21063087 0.24559471 0.096314576 0.28998332 -330.26682 0 91400 -330.26682 -330.26682 -5.6772901e-05 0.00065633686 0.00064023919 -0.0014668947 -330.26682 0 91500 -330.26682 -330.26682 -0.00010582543 -0.00061761477 -0.00027310198 0.00057324048 -330.26682 0 91600 -330.26682 -330.26682 -5.9641647e-06 0.00021658399 -0.0010635634 0.00082908696 -330.26682 0 91700 -330.26682 -330.26682 9.1508962e-09 -1.6732173e-09 2.0532189e-08 8.5937171e-09 -330.26682 0 91758 -330.26682 -330.26682 1.9737475e-09 1.7206827e-09 2.1013132e-09 2.0992468e-09 -330.26682 0 Loop time of 0.958851 on 1 procs for 862 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.253163625 -330.26682345 -330.26682345 Force two-norm initial, final = 1.86868 7.65137e-12 Force max component initial, final = 1.77639 2.60411e-12 Final line search alpha, max atom move = 1 2.60411e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80345 | 0.80345 | 0.80345 | 0.0 | 83.79 Neigh | 0.035296 | 0.035296 | 0.035296 | 0.0 | 3.68 Comm | 0.035786 | 0.035786 | 0.035786 | 0.0 | 3.73 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.08 Other | | 0.08338 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91758 -330.15391 -330.15391 536.88421 150.05905 -36.304914 1496.8985 -330.15391 0 91800 -330.1678 -330.1678 46.504911 56.956749 34.386749 48.171234 -330.1678 0 91900 -330.1683 -330.1683 -1.1116351 0.025158838 3.161142 -6.5212061 -330.1683 0 92000 -330.16831 -330.16831 0.14500524 0.29521099 0.22079136 -0.080986619 -330.16831 0 92100 -330.16831 -330.16831 0.037965477 -0.1857875 0.037439504 0.26224443 -330.16831 0 92190 -330.16831 -330.16831 0.0004332994 -0.00036686904 -0.0085840289 0.010250796 -330.16831 0 Loop time of 0.606364 on 1 procs for 432 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 = -330.153910183 -330.16831125 -330.16831125 Force two-norm initial, final = 1.93539 3.09587e-05 Force max component initial, final = 1.8548 1.26979e-05 Final line search alpha, max atom move = 1 1.26979e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41667 | 0.41667 | 0.41667 | 0.0 | 68.72 Neigh | 0.12535 | 0.12535 | 0.12535 | 0.0 | 20.67 Comm | 0.027786 | 0.027786 | 0.027786 | 0.0 | 4.58 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.07 Other | | 0.03604 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92190 -330.05543 -330.05543 533.54205 100.96184 1.9299962 1497.7343 -330.05543 0 92200 -330.06762 -330.06762 -96.059889 2.7893471 41.723085 -332.6921 -330.06762 0 92300 -330.06934 -330.06934 -5.9359486 -11.466735 -0.62748867 -5.7136223 -330.06934 0 92400 -330.06936 -330.06936 1.2974041 1.0935791 1.5385211 1.2601122 -330.06936 0 92500 -330.06936 -330.06936 0.25444885 0.62801133 0.19158434 -0.056249111 -330.06936 0 92600 -330.06936 -330.06936 -0.086666514 0.01025203 -0.13331729 -0.13693428 -330.06936 0 92700 -330.06936 -330.06936 -0.072238345 0.056006321 -0.18176129 -0.090960063 -330.06936 0 92800 -330.06936 -330.06936 -0.062046295 0.027050738 -0.089800585 -0.12338904 -330.06936 0 92900 -330.06936 -330.06936 0.0050652041 0.064790828 0.042003591 -0.091598807 -330.06936 0 93000 -330.06936 -330.06936 -0.016791429 -0.026696995 -0.0092426927 -0.0144346 -330.06936 0 93008 -330.06936 -330.06936 -1.8652165e-06 -0.0014055265 0.00098389453 0.00041603629 -330.06936 0 Loop time of 0.93226 on 1 procs for 818 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055433873 -330.069362522 -330.069362522 Force two-norm initial, final = 1.93009 2.73476e-06 Force max component initial, final = 1.85655 1.74334e-06 Final line search alpha, max atom move = 1 1.74334e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77831 | 0.77831 | 0.77831 | 0.0 | 83.49 Neigh | 0.04785 | 0.04785 | 0.04785 | 0.0 | 5.13 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 4.20 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.06593 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 115 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93008 -329.96305 -329.96305 512.06113 65.63224 27.514649 1443.0365 -329.96305 0 93100 -329.97551 -329.97551 0.30114511 8.6015207 -3.6169258 -4.0811596 -329.97551 0 93200 -329.97555 -329.97555 -0.81028532 -0.2240427 -0.67791991 -1.5288934 -329.97555 0 93300 -329.97555 -329.97555 0.44656443 0.013326347 -0.23593141 1.5622984 -329.97555 0 93400 -329.97555 -329.97555 0.0010544575 0.0033981893 0.00093688639 -0.0011717032 -329.97555 0 93474 -329.97555 -329.97555 -0.0047984815 0.006551196 -0.01848027 -0.0024663709 -329.97555 0 Loop time of 0.432027 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 = -329.963049875 -329.975553719 -329.975553719 Force two-norm initial, final = 1.85654 2.55249e-05 Force max component initial, final = 1.78946 2.29256e-05 Final line search alpha, max atom move = 1 2.29256e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33606 | 0.33606 | 0.33606 | 0.0 | 77.79 Neigh | 0.042626 | 0.042626 | 0.042626 | 0.0 | 9.87 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 3.29 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.13 Other | | 0.0385 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93474 -329.87965 -329.87965 466.7268 26.679718 36.62363 1336.8771 -329.87965 0 93500 -329.88954 -329.88954 -7.9473099 -37.294775 -27.783221 41.236066 -329.88954 0 93600 -329.89005 -329.89005 -12.437769 -27.881064 4.0010867 -13.433328 -329.89005 0 93700 -329.89008 -329.89008 -0.89326957 0.36390995 -1.1850589 -1.8586598 -329.89008 0 93800 -329.89008 -329.89008 -0.752988 -0.5222282 -1.8982884 0.16155256 -329.89008 0 93900 -329.89008 -329.89008 -0.071471108 -0.096535428 -0.063486896 -0.054390999 -329.89008 0 93977 -329.89008 -329.89008 0.024068746 0.026651311 0.025608166 0.01994676 -329.89008 0 Loop time of 0.525453 on 1 procs for 503 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 = -329.879647336 -329.8900821 -329.8900821 Force two-norm initial, final = 1.71798 5.30811e-05 Force max component initial, final = 1.65847 3.30807e-05 Final line search alpha, max atom move = 1 3.30807e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42295 | 0.42295 | 0.42295 | 0.0 | 80.49 Neigh | 0.04654 | 0.04654 | 0.04654 | 0.0 | 8.86 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 2.88 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04021 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93977 -329.80592 -329.80592 404.9616 -15.153684 35.319774 1194.7187 -329.80592 0 94000 -329.81368 -329.81368 -48.912416 15.558559 4.7045003 -167.00031 -329.81368 0 94100 -329.81408 -329.81408 -0.91686717 0.65983374 1.546873 -4.9573083 -329.81408 0 94200 -329.81408 -329.81408 -0.11276912 -0.19417916 -0.048997646 -0.095130565 -329.81408 0 94300 -329.81408 -329.81408 -0.15119765 -0.22760083 -0.07124593 -0.15474619 -329.81408 0 94400 -329.81408 -329.81408 0.041364404 0.055509062 0.040613811 0.027970338 -329.81408 0 94500 -329.81408 -329.81408 0.01691741 0.022683774 0.008666712 0.019401745 -329.81408 0 94534 -329.81408 -329.81408 -0.0023962698 0.0015307662 -0.00048196869 -0.008237607 -329.81408 0 Loop time of 0.93349 on 1 procs for 557 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.805917884 -329.814081521 -329.814081521 Force two-norm initial, final = 1.53462 1.05975e-05 Force max component initial, final = 1.48267 1.02217e-05 Final line search alpha, max atom move = 1 1.02217e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67926 | 0.67926 | 0.67926 | 0.0 | 72.77 Neigh | 0.092695 | 0.092695 | 0.092695 | 0.0 | 9.93 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 1.57 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.1462 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94534 -329.74167 -329.74167 340.30073 -46.26459 32.553886 1034.6129 -329.74167 0 94600 -329.74765 -329.74765 2.7900444 -2.5976268 5.4460195 5.5217404 -329.74765 0 94700 -329.74772 -329.74772 -1.2690981 -2.9841569 0.29935882 -1.1224962 -329.74772 0 94800 -329.74772 -329.74772 0.37999876 0.39837532 0.22660478 0.51501618 -329.74772 0 94900 -329.74772 -329.74772 0.021967156 0.6191191 0.82789695 -1.3811146 -329.74772 0 95000 -329.74772 -329.74772 0.0030044366 0.0031889987 0.0054236951 0.00040061585 -329.74772 0 95100 -329.74772 -329.74772 -0.0012774434 -0.00031502534 -0.0033453921 -0.00017191263 -329.74772 0 95200 -329.74772 -329.74772 4.4250761e-06 6.6080044e-06 3.8460477e-06 2.8211763e-06 -329.74772 0 95300 -329.74772 -329.74772 -1.5302232e-07 -3.2485971e-07 -3.1282936e-08 -1.029243e-07 -329.74772 0 95391 -329.74772 -329.74772 1.6473005e-09 3.7227483e-09 4.7610831e-09 -3.54193e-09 -329.74772 0 Loop time of 1.00851 on 1 procs for 857 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 = -329.741670884 -329.747716316 -329.747716316 Force two-norm initial, final = 1.32984 1.04653e-11 Force max component initial, final = 1.2844 5.91196e-12 Final line search alpha, max atom move = 1 5.91196e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87862 | 0.87862 | 0.87862 | 0.0 | 87.12 Neigh | 0.034463 | 0.034463 | 0.034463 | 0.0 | 3.42 Comm | 0.023373 | 0.023373 | 0.023373 | 0.0 | 2.32 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.07098 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95391 -329.6868 -329.6868 279.93619 -59.256069 31.629865 867.43479 -329.6868 0 95400 -329.68989 -329.68989 -235.72274 -520.94903 -8.4745568 -177.74464 -329.68989 0 95500 -329.69101 -329.69101 -0.37063317 4.9159989 -3.5119725 -2.5159259 -329.69101 0 95600 -329.69103 -329.69103 0.049925949 0.075288984 0.14748727 -0.072998408 -329.69103 0 95700 -329.69103 -329.69103 -0.16357351 -0.11824798 -0.1533746 -0.21909797 -329.69103 0 95800 -329.69103 -329.69103 0.0006429137 0.00079954646 0.0012402322 -0.00011103759 -329.69103 0 95900 -329.69103 -329.69103 1.4287758e-05 2.8690186e-05 -2.4641069e-05 3.8814158e-05 -329.69103 0 96000 -329.69103 -329.69103 1.3557386e-05 1.1259116e-05 1.7141953e-05 1.2271088e-05 -329.69103 0 96030 -329.69103 -329.69103 8.3610625e-08 -3.7127354e-08 1.590559e-07 1.2890332e-07 -329.69103 0 Loop time of 0.694283 on 1 procs for 639 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 = -329.686803145 -329.691031362 -329.691031362 Force two-norm initial, final = 1.11636 1.99485e-09 Force max component initial, final = 1.07716 4.11094e-10 Final line search alpha, max atom move = 1 4.11094e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5578 | 0.5578 | 0.5578 | 0.0 | 80.34 Neigh | 0.067945 | 0.067945 | 0.067945 | 0.0 | 9.79 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 2.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.09 Other | | 0.05215 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96030 -329.64148 -329.64148 224.43507 -54.870474 30.331212 697.84447 -329.64148 0 96100 -329.64419 -329.64419 -4.9403656 -5.0135512 -10.830607 1.0230611 -329.64419 0 96200 -329.64422 -329.64422 0.42487983 1.0734526 -1.5948102 1.7959971 -329.64422 0 96300 -329.64422 -329.64422 -0.54305298 -0.16548048 -0.86746773 -0.59621073 -329.64422 0 96400 -329.64422 -329.64422 0.082123459 -0.2510359 0.081518456 0.41588782 -329.64422 0 96500 -329.64422 -329.64422 -0.002180687 -0.011138447 0.049977459 -0.045381073 -329.64422 0 96600 -329.64422 -329.64422 -0.0047844339 0.0094103076 -0.0077468982 -0.016016711 -329.64422 0 96700 -329.64422 -329.64422 -0.00013162935 -7.5404627e-05 -2.3794619e-05 -0.00029568881 -329.64422 0 96783 -329.64422 -329.64422 6.0957356e-05 -6.9460062e-05 3.7766112e-05 0.00021456602 -329.64422 0 Loop time of 1.21947 on 1 procs for 753 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.641478962 -329.644222096 -329.644222096 Force two-norm initial, final = 0.898947 2.92113e-07 Force max component initial, final = 0.86677 2.66489e-07 Final line search alpha, max atom move = 1 2.66489e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97419 | 0.97419 | 0.97419 | 0.0 | 79.89 Neigh | 0.082115 | 0.082115 | 0.082115 | 0.0 | 6.73 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 1.65 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.016909 | 0.016909 | 0.016909 | 0.0 | 1.39 Other | | 0.126 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96783 -329.60611 -329.60611 173.97112 -33.487097 26.239485 529.16097 -329.60611 0 96800 -329.60755 -329.60755 -54.763164 -59.499164 -108.34968 3.5593533 -329.60755 0 96900 -329.60771 -329.60771 0.66426314 0.48133184 0.70801959 0.80343801 -329.60771 0 97000 -329.60771 -329.60771 0.27800704 0.68159393 -0.049734057 0.20216126 -329.60771 0 97100 -329.60771 -329.60771 0.56851595 0.84375878 0.4754384 0.38635066 -329.60771 0 97200 -329.60771 -329.60771 0.049125105 0.1542821 0.02469459 -0.031601379 -329.60771 0 97300 -329.60771 -329.60771 0.038484832 0.056834973 -0.0035860395 0.062205564 -329.60771 0 97400 -329.60771 -329.60771 0.14327842 0.17054334 0.28869663 -0.029404699 -329.60771 0 97500 -329.60771 -329.60771 -0.041290645 -0.017705629 -0.042438802 -0.063727503 -329.60771 0 97600 -329.60771 -329.60771 0.0074768938 0.018314078 0.0093562503 -0.0052396466 -329.60771 0 97673 -329.60771 -329.60771 -0.0038697388 0.0030472318 -0.012372723 -0.0022837253 -329.60771 0 Loop time of 1.01294 on 1 procs for 890 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 = -329.606112772 -329.607706444 -329.607706444 Force two-norm initial, final = 0.68122 1.6204e-05 Force max component initial, final = 0.657382 1.53727e-05 Final line search alpha, max atom move = 1 1.53727e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83773 | 0.83773 | 0.83773 | 0.0 | 82.70 Neigh | 0.026288 | 0.026288 | 0.026288 | 0.0 | 2.60 Comm | 0.037085 | 0.037085 | 0.037085 | 0.0 | 3.66 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.09 Other | | 0.1107 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97673 -329.58144 -329.58144 126.35666 -2.1694608 19.113304 362.12614 -329.58144 0 97700 -329.58216 -329.58216 -6.2150152 3.2395601 -39.736724 17.852118 -329.58216 0 97800 -329.5822 -329.5822 -0.33882305 -0.22484457 -0.43688275 -0.35474183 -329.5822 0 97900 -329.5822 -329.5822 -0.35463702 -0.80504384 0.0001361763 -0.25900341 -329.5822 0 98000 -329.5822 -329.5822 -0.24817853 -0.49573237 -0.22699308 -0.021810142 -329.5822 0 98100 -329.5822 -329.5822 0.20028461 0.2463897 0.11820093 0.2362632 -329.5822 0 98200 -329.5822 -329.5822 0.018440626 0.029597465 0.016120474 0.0096039408 -329.5822 0 98300 -329.5822 -329.5822 0.00089778143 -0.00097704468 0.00061592187 0.0030544671 -329.5822 0 98400 -329.5822 -329.5822 1.1550692e-07 1.4937223e-06 -1.1099986e-06 -3.720298e-08 -329.5822 0 98500 -329.5822 -329.5822 -6.1970152e-08 -6.3194117e-08 -6.3378003e-08 -5.9338336e-08 -329.5822 0 98600 -329.5822 -329.5822 4.9479283e-09 6.8277449e-09 3.8398115e-09 4.1762285e-09 -329.5822 0 98631 -329.5822 -329.5822 -3.2419441e-09 -4.8339522e-09 -3.9904947e-09 -9.0138549e-10 -329.5822 0 Loop time of 1.126 on 1 procs for 958 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.58143897 -329.582201795 -329.582201795 Force two-norm initial, final = 0.465569 1.13199e-11 Force max component initial, final = 0.449943 6.00702e-12 Final line search alpha, max atom move = 1 6.00702e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97698 | 0.97698 | 0.97698 | 0.0 | 86.77 Neigh | 0.025228 | 0.025228 | 0.025228 | 0.0 | 2.24 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 2.19 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.09 Other | | 0.09797 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98631 -329.56834 -329.56834 72.529521 15.495724 10.041999 192.05084 -329.56834 0 98700 -329.56857 -329.56857 -1.4223589 -1.1510012 -0.048797568 -3.0672777 -329.56857 0 98800 -329.56857 -329.56857 0.291987 1.218616 -0.57329493 0.2306399 -329.56857 0 98900 -329.56857 -329.56857 -0.01785661 0.029030428 -0.20705477 0.12445451 -329.56857 0 99000 -329.56857 -329.56857 -0.023278554 -0.12213557 0.045230128 0.007069779 -329.56857 0 99100 -329.56857 -329.56857 8.0306785e-05 0.0022603901 -0.0006118616 -0.0014076081 -329.56857 0 99127 -329.56857 -329.56857 -0.00032248739 0.00054014678 0.00090061972 -0.0024082287 -329.56857 0 Loop time of 0.75323 on 1 procs for 496 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 = -329.56834359 -329.568572064 -329.568572064 Force two-norm initial, final = 0.248051 3.38298e-06 Force max component initial, final = 0.238651 2.9926e-06 Final line search alpha, max atom move = 1 2.9926e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65291 | 0.65291 | 0.65291 | 0.0 | 86.68 Neigh | 0.033355 | 0.033355 | 0.033355 | 0.0 | 4.43 Comm | 0.031666 | 0.031666 | 0.031666 | 0.0 | 4.20 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.03477 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 99127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99127 -329.56737 -329.56737 6.4359189 3.0549991 -0.10821288 16.36097 -329.56737 0 99200 -329.56738 -329.56738 -2.6709531 -2.69959 -0.53098199 -4.7822874 -329.56738 0 99300 -329.56738 -329.56738 -0.064655196 -0.053208776 -0.070326431 -0.070430381 -329.56738 0 99400 -329.56738 -329.56738 -0.021018802 -0.04423933 -0.016942034 -0.0018750413 -329.56738 0 99500 -329.56738 -329.56738 -0.00015286632 -2.695486e-05 -0.00027118256 -0.00016046154 -329.56738 0 99600 -329.56738 -329.56738 -1.3004974e-08 -1.5419662e-08 -7.337805e-09 -1.6257456e-08 -329.56738 0 99647 -329.56738 -329.56738 1.2208746e-09 1.8359365e-09 -3.5054387e-09 5.332126e-09 -329.56738 0 Loop time of 0.808497 on 1 procs for 520 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.567365575 -329.567381387 -329.567381387 Force two-norm initial, final = 0.0265793 1.1287e-11 Force max component initial, final = 0.0203323 6.62641e-12 Final line search alpha, max atom move = 1 6.62641e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67673 | 0.67673 | 0.67673 | 0.0 | 83.70 Neigh | 0.014501 | 0.014501 | 0.014501 | 0.0 | 1.79 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 1.47 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.06 Other | | 0.1048 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 99647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99647 -329.57853 -329.57853 -59.99332 -14.166948 -10.500145 -155.31287 -329.57853 0 99700 -329.57869 -329.57869 3.0803518 0.77112306 3.1140418 5.3558905 -329.57869 0 99800 -329.57869 -329.57869 0.43527884 1.1315072 -0.27364236 0.44797171 -329.57869 0 99900 -329.57869 -329.57869 -0.057929546 -0.051213051 -0.094217398 -0.02835819 -329.57869 0 100000 -329.57869 -329.57869 0.01670137 -0.25631014 0.2281723 0.078241952 -329.57869 0 100100 -329.57869 -329.57869 0.00030148506 0.0012489064 -0.0017932087 0.0014487576 -329.57869 0 100200 -329.57869 -329.57869 2.317633e-05 -0.00010793598 0.00024622138 -6.875641e-05 -329.57869 0 100300 -329.57869 -329.57869 5.5619154e-06 1.7284593e-06 -1.4216444e-05 2.9173731e-05 -329.57869 0 100400 -329.57869 -329.57869 -2.3636423e-08 -1.2254929e-07 8.633091e-08 -3.4690892e-08 -329.57869 0 100478 -329.57869 -329.57869 1.5168753e-09 -2.3811789e-09 1.1454188e-09 5.7863861e-09 -329.57869 0 Loop time of 1.26204 on 1 procs for 831 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 = -329.578531005 -329.57869013 -329.57869013 Force two-norm initial, final = 0.201112 1.20277e-11 Force max component initial, final = 0.193014 7.19092e-12 Final line search alpha, max atom move = 1 7.19092e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 85.29 Neigh | 0.012179 | 0.012179 | 0.012179 | 0.0 | 0.97 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 1.53 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.07 Other | | 0.1533 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 100478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100478 -329.60144 -329.60144 -112.2881 -4.1093672 -20.131943 -312.62298 -329.60144 0 100500 -329.60201 -329.60201 -2.9266407 -5.1006189 -5.2008723 1.521569 -329.60201 0 100600 -329.60205 -329.60205 0.29280882 0.036082691 0.081741588 0.76060217 -329.60205 0 100700 -329.60205 -329.60205 0.18513212 0.076198943 -0.17397653 0.65317394 -329.60205 0 100800 -329.60205 -329.60205 0.042002527 0.056980023 -0.021316309 0.090343867 -329.60205 0 100900 -329.60205 -329.60205 -0.026822858 -0.027065597 -0.029668329 -0.023734648 -329.60205 0 101000 -329.60205 -329.60205 -1.1353827e-05 -2.6152582e-05 7.4011434e-06 -1.5310044e-05 -329.60205 0 101100 -329.60205 -329.60205 -3.6936519e-06 -1.1277847e-05 -4.6434863e-06 4.8403782e-06 -329.60205 0 101200 -329.60205 -329.60205 -3.7541206e-08 -1.2400523e-08 -8.065398e-08 -1.9569115e-08 -329.60205 0 101279 -329.60205 -329.60205 3.1384982e-08 4.9187082e-08 1.8846197e-08 2.6121667e-08 -329.60205 0 Loop time of 0.81182 on 1 procs for 801 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601437321 -329.602052341 -329.602052341 Force two-norm initial, final = 0.402381 7.33666e-11 Force max component initial, final = 0.388487 6.11157e-11 Final line search alpha, max atom move = 1 6.11157e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66559 | 0.66559 | 0.66559 | 0.0 | 81.99 Neigh | 0.04856 | 0.04856 | 0.04856 | 0.0 | 5.98 Comm | 0.02548 | 0.02548 | 0.02548 | 0.0 | 3.14 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.09 Other | | 0.07135 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 101279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101279 -329.63534 -329.63534 -154.01313 24.562506 -27.857237 -458.74465 -329.63534 0 101300 -329.63658 -329.63658 5.1998209 2.1174443 2.3880944 11.093924 -329.63658 0 101400 -329.63668 -329.63668 -0.41558728 0.97341016 -3.5498444 1.3296724 -329.63668 0 101500 -329.63668 -329.63668 1.207686 2.0955357 -0.55452703 2.0820493 -329.63668 0 101600 -329.63668 -329.63668 0.49748812 0.9320631 -0.26774126 0.82814251 -329.63668 0 101700 -329.63668 -329.63668 -6.4741332e-05 -0.00556034 0.00062950329 0.0047366127 -329.63668 0 101800 -329.63668 -329.63668 -7.1948181e-05 -7.2657868e-05 -9.4634852e-05 -4.8551824e-05 -329.63668 0 101829 -329.63668 -329.63668 1.2291131e-06 1.6535647e-06 2.3108572e-06 -2.7708271e-07 -329.63668 0 Loop time of 0.40848 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635341735 -329.636678708 -329.636678708 Force two-norm initial, final = 0.590836 1.66014e-08 Force max component initial, final = 0.570006 4.3988e-09 Final line search alpha, max atom move = 1 4.3988e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33813 | 0.33813 | 0.33813 | 0.0 | 82.78 Neigh | 0.019856 | 0.019856 | 0.019856 | 0.0 | 4.86 Comm | 0.012868 | 0.012868 | 0.012868 | 0.0 | 3.15 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.12 Other | | 0.03702 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 56 Dangerous builds = 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 : 101829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101829 -329.67959 -329.67959 -196.31953 46.094093 -32.422685 -602.63001 -329.67959 0 101900 -329.68189 -329.68189 -2.6881761 0.0023149734 -1.956763 -6.1100802 -329.68189 0 102000 -329.68193 -329.68193 0.48121695 1.0057058 0.29986095 0.13808408 -329.68193 0 102100 -329.68193 -329.68193 0.021881343 -0.015814827 0.035903304 0.045555552 -329.68193 0 102200 -329.68193 -329.68193 0.00038584843 0.0066960673 0.0070891451 -0.012627667 -329.68193 0 102300 -329.68193 -329.68193 0.020135559 0.01400782 0.020143811 0.026255047 -329.68193 0 102400 -329.68193 -329.68193 0.00078896162 -0.0041171414 0.0041237536 0.0023602726 -329.68193 0 102500 -329.68193 -329.68193 0.00084865856 0.00031643241 0.0007294323 0.001500111 -329.68193 0 102600 -329.68193 -329.68193 1.9086378e-08 8.4700193e-07 -7.5772823e-07 -3.2014567e-08 -329.68193 0 102656 -329.68193 -329.68193 5.1398254e-08 7.3221386e-08 5.3044938e-08 2.7928438e-08 -329.68193 0 Loop time of 0.905098 on 1 procs for 827 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679590421 -329.681934574 -329.681934574 Force two-norm initial, final = 0.776634 1.20842e-10 Force max component initial, final = 0.748678 9.09406e-11 Final line search alpha, max atom move = 1 9.09406e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78397 | 0.78397 | 0.78397 | 0.0 | 86.62 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 2.73 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.09 Other | | 0.0757 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102656 -329.73397 -329.73397 -243.59702 50.361858 -33.422375 -747.73054 -329.73397 0 102700 -329.73755 -329.73755 -4.7239991 -15.398889 -9.04411 10.271001 -329.73755 0 102800 -329.73764 -329.73764 1.5326687 2.2617736 0.56200201 1.7742304 -329.73764 0 102900 -329.73764 -329.73764 0.18377584 -0.054179485 0.28519955 0.32030745 -329.73764 0 103000 -329.73764 -329.73764 0.00014007265 6.0658936e-05 -0.00062851727 0.00098807627 -329.73764 0 103100 -329.73764 -329.73764 -1.5211284e-06 -4.8210509e-06 -2.8672906e-06 3.1249564e-06 -329.73764 0 103142 -329.73764 -329.73764 -2.5759483e-07 -2.7092812e-07 -2.7625267e-07 -2.256037e-07 -329.73764 0 Loop time of 0.447461 on 1 procs for 486 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.733969775 -329.737641975 -329.737641975 Force two-norm initial, final = 0.962164 6.96157e-10 Force max component initial, final = 0.928768 3.4307e-10 Final line search alpha, max atom move = 1 3.4307e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34037 | 0.34037 | 0.34037 | 0.0 | 76.07 Neigh | 0.045962 | 0.045962 | 0.045962 | 0.0 | 10.27 Comm | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.81 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.10 Other | | 0.048 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103142 -329.79872 -329.79872 -295.02312 38.625799 -32.557888 -891.13728 -329.79872 0 103200 -329.80395 -329.80395 -8.4251701 -17.053892 26.098616 -34.320234 -329.80395 0 103300 -329.80404 -329.80404 0.5349728 0.11611572 0.22269063 1.266112 -329.80404 0 103400 -329.80404 -329.80404 -1.2872063 -0.65238849 -0.64188519 -2.5673451 -329.80404 0 103500 -329.80404 -329.80404 -0.094358905 0.84286379 -0.29088328 -0.83505723 -329.80404 0 103600 -329.80404 -329.80404 -0.000196369 0.016547321 0.0067908194 -0.023927247 -329.80404 0 103700 -329.80404 -329.80404 -0.00033211102 -0.0014685697 -0.0019069527 0.0023791894 -329.80404 0 103800 -329.80404 -329.80404 0.0001614421 0.00043746229 0.00048589104 -0.00043902702 -329.80404 0 103900 -329.80404 -329.80404 1.4978954e-08 1.0186316e-06 -3.390262e-07 -6.3466854e-07 -329.80404 0 104000 -329.80404 -329.80404 4.0780803e-08 8.6232473e-08 4.380763e-08 -7.6976952e-09 -329.80404 0 104004 -329.80404 -329.80404 -2.0307105e-09 -2.3533334e-09 3.5079673e-09 -7.2467653e-09 -329.80404 0 Loop time of 0.718281 on 1 procs for 862 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.798716971 -329.804039941 -329.804039941 Force two-norm initial, final = 1.14444 1.91268e-11 Force max component initial, final = 1.10664 9.00024e-12 Final line search alpha, max atom move = 1 9.00024e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59635 | 0.59635 | 0.59635 | 0.0 | 83.02 Neigh | 0.029457 | 0.029457 | 0.029457 | 0.0 | 4.10 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.11 Other | | 0.07168 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104004 -329.87434 -329.87434 -347.5854 12.798485 -32.443357 -1023.1113 -329.87434 0 104100 -329.88149 -329.88149 25.486473 22.117409 49.172681 5.1693296 -329.88149 0 104200 -329.88154 -329.88154 -0.47905101 -2.5708169 -1.6479632 2.781627 -329.88154 0 104300 -329.88155 -329.88155 0.30514551 0.43065319 0.17118422 0.31359913 -329.88155 0 104393 -329.88155 -329.88155 0.0022209594 -0.00072361133 -0.0018548429 0.0092413325 -329.88155 0 Loop time of 0.457221 on 1 procs for 389 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874335492 -329.8815459 -329.8815459 Force two-norm initial, final = 1.31268 1.17868e-05 Force max component initial, final = 1.27016 1.14744e-05 Final line search alpha, max atom move = 1 1.14744e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3427 | 0.3427 | 0.3427 | 0.0 | 74.95 Neigh | 0.06293 | 0.06293 | 0.06293 | 0.0 | 13.76 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 3.67 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.08 Other | | 0.03439 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104393 -329.96107 -329.96107 -393.55157 -20.945675 -32.547849 -1127.1612 -329.96107 0 104400 -329.96819 -329.96819 -39.985919 -66.757297 -10.645556 -42.554904 -329.96819 0 104500 -329.97009 -329.97009 -10.676238 -0.65776188 -17.405939 -13.965014 -329.97009 0 104600 -329.97017 -329.97017 0.31570864 0.0040257252 0.68976401 0.25333619 -329.97017 0 104700 -329.97017 -329.97017 1.3130981 1.2942803 2.0761015 0.56891259 -329.97017 0 104800 -329.97017 -329.97017 -0.60975548 -1.0557611 -0.16756333 -0.605942 -329.97017 0 104900 -329.97017 -329.97017 -0.1897018 -0.009480923 -0.4624962 -0.097128275 -329.97017 0 105000 -329.97017 -329.97017 -0.14910812 -0.03063918 -0.31421846 -0.10246671 -329.97017 0 105100 -329.97017 -329.97017 -0.021233368 -0.031496168 -0.023530682 -0.0086732525 -329.97017 0 105200 -329.97017 -329.97017 -0.001777923 0.0026405355 -0.0046407616 -0.0033335428 -329.97017 0 105300 -329.97017 -329.97017 -6.1409593e-06 -4.6145611e-05 4.8133388e-07 2.72414e-05 -329.97017 0 105400 -329.97017 -329.97017 -1.7115379e-05 -1.1195871e-05 -1.3303692e-05 -2.6846573e-05 -329.97017 0 105422 -329.97017 -329.97017 -9.8668752e-07 -7.8962488e-07 -3.5010669e-06 1.3306292e-06 -329.97017 0 Loop time of 0.989482 on 1 procs for 1029 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.961073297 -329.970168232 -329.970168232 Force two-norm initial, final = 1.44729 5.58786e-09 Force max component initial, final = 1.39887 4.34345e-09 Final line search alpha, max atom move = 1 4.34345e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80172 | 0.80172 | 0.80172 | 0.0 | 81.02 Neigh | 0.041053 | 0.041053 | 0.041053 | 0.0 | 4.15 Comm | 0.0503 | 0.0503 | 0.0503 | 0.0 | 5.08 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.10 Other | | 0.09516 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105422 -330.05787 -330.05787 -421.78603 -50.716494 -26.282538 -1188.3591 -330.05787 0 105500 -330.0684 -330.0684 -12.949987 2.4517561 -0.94847646 -40.353242 -330.0684 0 105600 -330.0685 -330.0685 1.2571637 -1.1701941 2.7155242 2.226161 -330.0685 0 105700 -330.0685 -330.0685 0.20102776 -0.45666636 0.81098255 0.2487671 -330.0685 0 105800 -330.0685 -330.0685 -0.18051936 -2.7420274 1.6290725 0.57139682 -330.0685 0 105900 -330.0685 -330.0685 0.24560064 0.17537812 0.25172331 0.30970049 -330.0685 0 106000 -330.0685 -330.0685 0.19492203 0.082468598 0.048548895 0.45374858 -330.0685 0 106100 -330.0685 -330.0685 0.019523071 -0.00030403997 -0.0096269058 0.068500159 -330.0685 0 106200 -330.0685 -330.0685 -0.019424931 -0.002223609 -0.020064776 -0.035986407 -330.0685 0 106300 -330.0685 -330.0685 0.00024618112 0.00058971167 0.00023256956 -8.3737862e-05 -330.0685 0 106400 -330.0685 -330.0685 0.00020216851 0.00071156137 0.0025895103 -0.0026945661 -330.0685 0 106500 -330.0685 -330.0685 9.5038861e-06 -0.00031493283 0.00034027959 3.1648956e-06 -330.0685 0 106576 -330.0685 -330.0685 1.3069873e-08 2.079134e-08 1.2664997e-08 5.7532831e-09 -330.0685 0 Loop time of 1.0573 on 1 procs for 1154 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 = -330.057870617 -330.068504459 -330.068504459 Force two-norm initial, final = 1.52887 7.63681e-11 Force max component initial, final = 1.47428 2.5779e-11 Final line search alpha, max atom move = 1 2.5779e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90516 | 0.90516 | 0.90516 | 0.0 | 85.61 Neigh | 0.038705 | 0.038705 | 0.038705 | 0.0 | 3.66 Comm | 0.028088 | 0.028088 | 0.028088 | 0.0 | 2.66 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.10 Other | | 0.08406 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106576 -330.16135 -330.16135 -426.30146 -71.680251 -6.4656063 -1200.7585 -330.16135 0 106600 -330.17212 -330.17212 -37.489172 -130.38937 43.937107 -26.015249 -330.17212 0 106700 -330.17286 -330.17286 7.4582005 8.6301328 4.6262981 9.1181705 -330.17286 0 106800 -330.17288 -330.17288 0.35825099 0.22565657 1.2174101 -0.36831368 -330.17288 0 106900 -330.17288 -330.17288 0.4455463 0.41664102 1.1997344 -0.2797365 -330.17288 0 107000 -330.17288 -330.17288 -0.015917811 0.043174886 0.40676927 -0.49769759 -330.17288 0 107100 -330.17288 -330.17288 0.0020909695 -0.027899183 0.033063257 0.0011088345 -330.17288 0 107200 -330.17288 -330.17288 7.6842636e-06 -4.9844882e-05 5.2770579e-05 2.0127094e-05 -330.17288 0 107292 -330.17288 -330.17288 -2.4834958e-06 -1.4657952e-05 9.1243035e-06 -1.9168391e-06 -330.17288 0 Loop time of 0.685099 on 1 procs for 716 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 = -330.161346914 -330.172878866 -330.172878866 Force two-norm initial, final = 1.54836 2.36001e-08 Force max component initial, final = 1.48909 1.81672e-08 Final line search alpha, max atom move = 1 1.81672e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55416 | 0.55416 | 0.55416 | 0.0 | 80.89 Neigh | 0.034981 | 0.034981 | 0.034981 | 0.0 | 5.11 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.59 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.09 Other | | 0.07745 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107292 -330.26569 -330.26569 -409.35278 -93.641152 26.625316 -1161.0425 -330.26569 0 107300 -330.2749 -330.2749 20.359802 29.54264 68.598772 -37.062006 -330.2749 0 107400 -330.27723 -330.27723 -14.244492 -16.184016 -18.616404 -7.9330565 -330.27723 0 107500 -330.27725 -330.27725 -0.22841805 -2.4668812 -0.52151541 2.3031425 -330.27725 0 107600 -330.27725 -330.27725 0.17379828 0.16169632 0.66726531 -0.30756677 -330.27725 0 107700 -330.27725 -330.27725 0.83228119 0.22448578 0.83607272 1.4362851 -330.27725 0 107800 -330.27725 -330.27725 0.083872247 -0.086566288 0.015585493 0.32259754 -330.27725 0 107900 -330.27725 -330.27725 0.11370754 0.16248186 -0.029147963 0.20778871 -330.27725 0 108000 -330.27725 -330.27725 0.2683762 0.24900746 0.32582234 0.23029881 -330.27725 0 108100 -330.27725 -330.27725 -0.0017454592 0.017505099 0.008950017 -0.031691494 -330.27725 0 108200 -330.27725 -330.27725 -0.0019816149 -0.033401816 -0.01194989 0.039406861 -330.27725 0 108208 -330.27725 -330.27725 -0.011722554 0.034293212 -0.037904421 -0.031556452 -330.27725 0 Loop time of 0.846395 on 1 procs for 916 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265691676 -330.277252032 -330.277252032 Force two-norm initial, final = 1.50192 7.52774e-05 Force max component initial, final = 1.43931 4.69701e-05 Final line search alpha, max atom move = 1 4.69701e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69621 | 0.69621 | 0.69621 | 0.0 | 82.26 Neigh | 0.028268 | 0.028268 | 0.028268 | 0.0 | 3.34 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 2.44 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.1003 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108208 -330.36337 -330.36337 -373.28215 -127.73272 66.203004 -1058.3167 -330.36337 0 108300 -330.3738 -330.3738 9.427229 6.0575494 11.01679 11.207347 -330.3738 0 108400 -330.37383 -330.37383 1.6011413 0.24318735 2.3182498 2.2419869 -330.37383 0 108500 -330.37383 -330.37383 0.7093854 0.26244858 1.0326647 0.83304291 -330.37383 0 108600 -330.37383 -330.37383 -0.14196004 -1.1443685 -1.0008807 1.7193691 -330.37383 0 108700 -330.37383 -330.37383 -0.038754437 -0.095331404 -0.15951633 0.13858442 -330.37383 0 108800 -330.37383 -330.37383 -0.0095025984 0.00083827255 -0.037386438 0.0080403703 -330.37383 0 108900 -330.37383 -330.37383 -0.0029983195 -0.029670598 -0.0026666559 0.023342295 -330.37383 0 109000 -330.37383 -330.37383 6.7577262e-06 1.1344765e-05 3.7658163e-06 5.1625969e-06 -330.37383 0 109100 -330.37383 -330.37383 8.3275669e-09 -2.2642462e-08 3.7901565e-08 9.7235975e-09 -330.37383 0 109128 -330.37383 -330.37383 -9.4655615e-09 -1.1695372e-08 -7.6231076e-09 -9.078205e-09 -330.37383 0 Loop time of 0.889785 on 1 procs for 920 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 = -330.363367425 -330.373833082 -330.373833082 Force two-norm initial, final = 1.37824 2.14071e-11 Force max component initial, final = 1.31152 1.44866e-11 Final line search alpha, max atom move = 1 1.44866e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71351 | 0.71351 | 0.71351 | 0.0 | 80.19 Neigh | 0.036667 | 0.036667 | 0.036667 | 0.0 | 4.12 Comm | 0.034906 | 0.034906 | 0.034906 | 0.0 | 3.92 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.1037 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109128 -330.44607 -330.44607 -310.02465 -167.55314 107.21046 -869.73127 -330.44607 0 109200 -330.45393 -330.45393 -3.515837 -5.7635392 -6.1813804 1.3974086 -330.45393 0 109300 -330.45404 -330.45404 0.77513746 2.0853264 5.4854025 -5.2453165 -330.45404 0 109400 -330.45404 -330.45404 0.30878861 0.38743043 0.28180393 0.25713148 -330.45404 0 109500 -330.45404 -330.45404 -0.047802947 0.016939842 -0.086354097 -0.073994587 -330.45404 0 109600 -330.45404 -330.45404 0.0011859877 0.001763205 -0.002017855 0.0038126132 -330.45404 0 109700 -330.45404 -330.45404 -0.018501612 -0.018416335 -0.011588077 -0.025500423 -330.45404 0 109800 -330.45404 -330.45404 3.7005066e-05 0.00024403635 -0.00063743287 0.00050441172 -330.45404 0 109900 -330.45404 -330.45404 1.7736219e-05 2.6557795e-05 8.8260189e-06 1.7824845e-05 -330.45404 0 110000 -330.45404 -330.45404 -3.1031217e-09 6.015707e-09 1.2031296e-08 -2.7356368e-08 -330.45404 0 110030 -330.45404 -330.45404 -8.8405016e-10 -5.3701405e-10 -1.8698346e-09 -2.4530182e-10 -330.45404 0 Loop time of 0.84448 on 1 procs for 902 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 = -330.446072673 -330.454044717 -330.454044717 Force two-norm initial, final = 1.15166 3.02905e-12 Force max component initial, final = 1.07749 2.31539e-12 Final line search alpha, max atom move = 1 2.31539e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67798 | 0.67798 | 0.67798 | 0.0 | 80.28 Neigh | 0.040827 | 0.040827 | 0.040827 | 0.0 | 4.83 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 4.09 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.0901 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110030 -330.50615 -330.50615 -204.33257 -187.1132 147.82992 -573.71444 -330.50615 0 110100 -330.5102 -330.5102 18.32025 34.771096 -17.920854 38.110506 -330.5102 0 110200 -330.51029 -330.51029 -2.2409035 -0.97922856 -2.7684928 -2.9749891 -330.51029 0 110300 -330.51029 -330.51029 -1.651432 -1.7974626 -2.6935931 -0.46324042 -330.51029 0 110400 -330.51029 -330.51029 -0.12389031 -0.49582761 0.11985783 0.0042988573 -330.51029 0 110500 -330.51029 -330.51029 0.18229005 0.23314042 0.11431473 0.19941499 -330.51029 0 110600 -330.51029 -330.51029 0.10033095 0.041689264 0.172439 0.086864593 -330.51029 0 110700 -330.51029 -330.51029 0.18577838 0.21454538 0.14912809 0.19366166 -330.51029 0 110800 -330.51029 -330.51029 0.0050942819 0.0012216303 0.015234386 -0.0011731705 -330.51029 0 110900 -330.51029 -330.51029 0.00065446398 0.0046554468 -0.0063176903 0.0036256354 -330.51029 0 111000 -330.51029 -330.51029 -3.4723201e-05 -7.877217e-05 0.00010642693 -0.00013182436 -330.51029 0 111100 -330.51029 -330.51029 -3.5395494e-08 1.7623463e-07 2.37469e-07 -5.1989012e-07 -330.51029 0 111169 -330.51029 -330.51029 -3.6811554e-09 8.1301131e-10 -8.8202846e-09 -3.036193e-09 -330.51029 0 Loop time of 1.53243 on 1 procs for 1139 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.506153089 -330.510289446 -330.510289446 Force two-norm initial, final = 0.800539 1.82319e-11 Force max component initial, final = 0.710576 1.09192e-11 Final line search alpha, max atom move = 1 1.09192e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3216 | 1.3216 | 1.3216 | 0.0 | 86.24 Neigh | 0.043162 | 0.043162 | 0.043162 | 0.0 | 2.82 Comm | 0.026621 | 0.026621 | 0.026621 | 0.0 | 1.74 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.07 Other | | 0.1398 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 64 Dangerous builds = 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 : 111169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111169 -330.53905 -330.53905 -79.632876 -182.7505 184.1042 -240.25233 -330.53905 0 111200 -330.5399 -330.5399 -29.359195 -5.4223853 -37.873122 -44.782077 -330.5399 0 111300 -330.53996 -330.53996 -1.9210969 0.52974783 -1.3255826 -4.967456 -330.53996 0 111400 -330.53996 -330.53996 -4.2632641 -6.0430424 -1.9134315 -4.8333184 -330.53996 0 111500 -330.53996 -330.53996 -0.31660625 -0.39111179 -0.20207349 -0.35663345 -330.53996 0 111600 -330.53996 -330.53996 0.020980032 0.1729175 -0.15128178 0.041304376 -330.53996 0 111700 -330.53996 -330.53996 0.014897408 0.022506324 0.015321853 0.0068640458 -330.53996 0 111800 -330.53996 -330.53996 0.026073999 0.014778468 0.020512499 0.042931032 -330.53996 0 111861 -330.53996 -330.53996 -0.0012079987 0.00096157931 -0.0032895511 -0.0012960243 -330.53996 0 Loop time of 1.04103 on 1 procs for 692 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.539051133 -330.539959189 -330.539959189 Force two-norm initial, final = 0.448944 4.78524e-06 Force max component initial, final = 0.297508 4.07195e-06 Final line search alpha, max atom move = 1 4.07195e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84884 | 0.84884 | 0.84884 | 0.0 | 81.54 Neigh | 0.058254 | 0.058254 | 0.058254 | 0.0 | 5.60 Comm | 0.016567 | 0.016567 | 0.016567 | 0.0 | 1.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.07 Other | | 0.1165 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111861 -330.54592 -330.54592 -9.430466 -201.75463 207.53478 -34.071547 -330.54592 0 111900 -330.54603 -330.54603 -2.2416258 -2.4258955 -5.5279157 1.228934 -330.54603 0 112000 -330.54603 -330.54603 -0.55923124 -0.40110717 -0.95491384 -0.32167271 -330.54603 0 112100 -330.54603 -330.54603 -0.36359888 -1.02576 -0.44330749 0.37827086 -330.54603 0 112200 -330.54603 -330.54603 -0.13973714 -0.394292 -0.1134549 0.088535484 -330.54603 0 112300 -330.54603 -330.54603 0.008032691 0.013431099 0.020543358 -0.0098763844 -330.54603 0 112400 -330.54603 -330.54603 -0.011588158 -0.016674458 -0.0084251616 -0.009664855 -330.54603 0 112500 -330.54603 -330.54603 5.5947802e-06 -3.2449578e-05 2.54501e-05 2.3783818e-05 -330.54603 0 112600 -330.54603 -330.54603 -1.2610953e-07 -3.4109612e-06 -3.5557145e-06 6.5883472e-06 -330.54603 0 112680 -330.54603 -330.54603 1.2259018e-07 9.2258522e-08 1.603287e-07 1.1518332e-07 -330.54603 0 Loop time of 0.771242 on 1 procs for 819 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.545922377 -330.546030064 -330.546030064 Force two-norm initial, final = 0.361487 2.70313e-10 Force max component initial, final = 0.256973 1.98461e-10 Final line search alpha, max atom move = 1 1.98461e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69312 | 0.69312 | 0.69312 | 0.0 | 89.87 Neigh | 0.0038435 | 0.0038435 | 0.0038435 | 0.0 | 0.50 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 2.26 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.05597 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 112680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112680 -330.52886 -330.52886 44.510247 9.4636366 -11.650181 135.71729 -330.52886 0 112700 -330.52907 -330.52907 40.780795 32.739087 52.29622 37.307079 -330.52907 0 112800 -330.52909 -330.52909 0.19933737 -0.72874696 2.3238079 -0.99704888 -330.52909 0 112900 -330.52909 -330.52909 0.046356719 -0.018637712 0.092711272 0.064996598 -330.52909 0 113000 -330.52909 -330.52909 -0.0035671026 -0.10279641 0.075372836 0.016722264 -330.52909 0 113100 -330.52909 -330.52909 -0.0034679271 0.0080071405 -0.0056612166 -0.012749705 -330.52909 0 113200 -330.52909 -330.52909 -3.5069112e-06 -4.3683293e-06 -3.4947556e-06 -2.6576486e-06 -330.52909 0 113300 -330.52909 -330.52909 6.3595761e-10 3.5681817e-09 6.3615365e-08 -6.5275673e-08 -330.52909 0 113313 -330.52909 -330.52909 -8.4782642e-10 8.3431943e-10 -1.2435806e-09 -2.1342181e-09 -330.52909 0 Loop time of 0.959166 on 1 procs for 633 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528861999 -330.529090914 -330.529090914 Force two-norm initial, final = 0.177766 2.61726e-11 Force max component initial, final = 0.168046 5.89004e-12 Final line search alpha, max atom move = 1 5.89004e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83641 | 0.83641 | 0.83641 | 0.0 | 87.20 Neigh | 0.012828 | 0.012828 | 0.012828 | 0.0 | 1.34 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 1.57 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.09403 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 113313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113313 -330.51126 -330.51126 85.327067 -209.53016 239.33604 226.17532 -330.51126 0 113400 -330.51187 -330.51187 -1.0119037 1.6321906 -0.27329258 -4.3946091 -330.51187 0 113500 -330.51188 -330.51188 -0.22461462 -0.027516654 -0.43802584 -0.20830137 -330.51188 0 113600 -330.51188 -330.51188 -0.063536382 -0.19261069 0.037316357 -0.035314814 -330.51188 0 113700 -330.51188 -330.51188 -0.05695018 0.35466914 -0.56455144 0.03903176 -330.51188 0 113800 -330.51188 -330.51188 0.0015784808 0.0048361785 3.7071785e-05 -0.00013780799 -330.51188 0 113900 -330.51188 -330.51188 0.002274617 -0.0018236454 0.0030321218 0.0056153744 -330.51188 0 114000 -330.51188 -330.51188 -7.9607228e-05 -9.1517035e-05 -7.7233624e-05 -7.0071024e-05 -330.51188 0 114100 -330.51188 -330.51188 1.1200027e-07 -7.237028e-07 1.0501875e-06 9.5160945e-09 -330.51188 0 114163 -330.51188 -330.51188 7.723592e-09 1.1847252e-08 4.680133e-09 6.6433915e-09 -330.51188 0 Loop time of 1.29265 on 1 procs for 850 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511259509 -330.511875743 -330.511875743 Force two-norm initial, final = 0.491448 2.26239e-11 Force max component initial, final = 0.296358 1.46757e-11 Final line search alpha, max atom move = 1 1.46757e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 83.05 Neigh | 0.044028 | 0.044028 | 0.044028 | 0.0 | 3.41 Comm | 0.035526 | 0.035526 | 0.035526 | 0.0 | 2.75 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.06 Other | | 0.1386 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 114163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114163 -330.47934 -330.47934 138.51347 -212.55442 251.09483 376.99998 -330.47934 0 114200 -330.48067 -330.48067 -8.1560196 -16.583104 -1.9342519 -5.9507029 -330.48067 0 114300 -330.48073 -330.48073 -1.0741425 -0.15140024 -1.1308015 -1.9402258 -330.48073 0 114400 -330.48073 -330.48073 -0.36994428 -0.51507703 -0.24636349 -0.34839231 -330.48073 0 114500 -330.48073 -330.48073 -0.36171981 -0.83663863 -0.49015489 0.24163409 -330.48073 0 114600 -330.48073 -330.48073 0.00060442723 0.0063691442 0.00011482349 -0.004670686 -330.48073 0 114649 -330.48073 -330.48073 -2.6791569e-05 0.00071045435 -0.00037956124 -0.00041126782 -330.48073 0 Loop time of 0.726528 on 1 procs for 486 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.479339136 -330.480727277 -330.480727277 Force two-norm initial, final = 0.636269 3.54374e-06 Force max component initial, final = 0.466851 8.80162e-07 Final line search alpha, max atom move = 1 8.80162e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58392 | 0.58392 | 0.58392 | 0.0 | 80.37 Neigh | 0.031142 | 0.031142 | 0.031142 | 0.0 | 4.29 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 2.24 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.09466 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114649 -330.44024 -330.44024 154.76866 -202.07447 234.89326 431.48721 -330.44024 0 114700 -330.4419 -330.4419 7.3744375 12.667798 8.0517063 1.4038082 -330.4419 0 114800 -330.44193 -330.44193 0.31027676 0.58575336 0.14584391 0.199233 -330.44193 0 114900 -330.44193 -330.44193 0.77430221 0.20952593 1.1500989 0.96328182 -330.44193 0 115000 -330.44193 -330.44193 0.22160981 0.25060676 0.22003899 0.19418369 -330.44193 0 115100 -330.44193 -330.44193 -0.0081284821 0.012780731 -0.14230904 0.10514286 -330.44193 0 115200 -330.44193 -330.44193 0.0031109584 0.0019268983 0.0062305454 0.0011754314 -330.44193 0 115300 -330.44193 -330.44193 -2.6349732e-06 -2.4408529e-05 6.3432898e-05 -4.6929288e-05 -330.44193 0 115400 -330.44193 -330.44193 2.9891673e-08 -4.6355112e-07 2.056343e-06 -1.5031169e-06 -330.44193 0 115418 -330.44193 -330.44193 8.0931789e-08 8.9947968e-08 7.0917929e-08 8.1929471e-08 -330.44193 0 Loop time of 0.782773 on 1 procs for 769 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440239965 -330.441934619 -330.441934619 Force two-norm initial, final = 0.678189 1.75872e-10 Force max component initial, final = 0.534375 1.11442e-10 Final line search alpha, max atom move = 1 1.11442e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64049 | 0.64049 | 0.64049 | 0.0 | 81.82 Neigh | 0.027363 | 0.027363 | 0.027363 | 0.0 | 3.50 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.82 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.11 Other | | 0.09182 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115418 -330.39964 -330.39964 150.72194 -171.27148 203.04307 420.39424 -330.39964 0 115500 -330.40117 -330.40117 0.89385878 21.30636 -6.4936316 -12.131152 -330.40117 0 115600 -330.40119 -330.40119 0.74491369 0.60493129 -0.44419175 2.0740015 -330.40119 0 115700 -330.40119 -330.40119 0.26359064 0.3499474 0.33647717 0.10434735 -330.40119 0 115800 -330.40119 -330.40119 0.16321232 0.1099762 0.31578743 0.063873328 -330.40119 0 115900 -330.40119 -330.40119 0.19104106 0.37917376 0.29922331 -0.10527389 -330.40119 0 116000 -330.40119 -330.40119 0.030798756 0.04713957 0.0033229805 0.041933717 -330.40119 0 116100 -330.40119 -330.40119 0.0044795386 0.0035683654 0.0083845451 0.0014857052 -330.40119 0 116200 -330.40119 -330.40119 2.1135019e-05 -1.6343795e-05 0.0003158807 -0.00023613185 -330.40119 0 116300 -330.40119 -330.40119 2.2831452e-07 2.3278572e-07 2.9855092e-07 1.5360694e-07 -330.40119 0 116400 -330.40119 -330.40119 3.675648e-09 5.4516148e-09 -1.3619122e-09 6.9372414e-09 -330.40119 0 116428 -330.40119 -330.40119 -5.6283805e-09 4.67211e-09 -1.5105001e-08 -6.452251e-09 -330.40119 0 Loop time of 1.13356 on 1 procs for 1010 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399636389 -330.401191211 -330.401191211 Force two-norm initial, final = 0.636418 2.25948e-11 Force max component initial, final = 0.520691 1.87083e-11 Final line search alpha, max atom move = 1 1.87083e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96 | 0.96 | 0.96 | 0.0 | 84.69 Neigh | 0.036502 | 0.036502 | 0.036502 | 0.0 | 3.22 Comm | 0.026705 | 0.026705 | 0.026705 | 0.0 | 2.36 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.09 Other | | 0.1091 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116428 -330.3621 -330.3621 138.79156 -114.27953 163.80129 366.85293 -330.3621 0 116500 -330.36325 -330.36325 3.2788088 4.3526876 1.4415485 4.0421902 -330.36325 0 116600 -330.36327 -330.36327 0.17683623 -0.020937248 0.20937393 0.342072 -330.36327 0 116700 -330.36327 -330.36327 0.35271175 0.40981281 0.19448474 0.45383769 -330.36327 0 116800 -330.36327 -330.36327 -0.065387541 -0.11533651 0.0040616393 -0.084887752 -330.36327 0 116900 -330.36327 -330.36327 -0.019115675 -0.018177407 -0.021134864 -0.018034755 -330.36327 0 117000 -330.36327 -330.36327 -0.0011724139 0.0028390849 -0.0028308594 -0.0035254671 -330.36327 0 117100 -330.36327 -330.36327 -6.3752042e-05 0.0015548431 0.0031164761 -0.0048625753 -330.36327 0 117200 -330.36327 -330.36327 4.0682399e-05 2.2912206e-05 8.4666889e-05 1.4468102e-05 -330.36327 0 117293 -330.36327 -330.36327 -2.8342571e-09 -2.7960757e-09 -4.3304773e-09 -1.3762184e-09 -330.36327 0 Loop time of 0.819532 on 1 procs for 865 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362099851 -330.363271764 -330.363271764 Force two-norm initial, final = 0.536125 1.27763e-11 Force max component initial, final = 0.454422 5.3643e-12 Final line search alpha, max atom move = 1 5.3643e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66072 | 0.66072 | 0.66072 | 0.0 | 80.62 Neigh | 0.026256 | 0.026256 | 0.026256 | 0.0 | 3.20 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 2.72 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.11 Other | | 0.1092 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 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 : 117293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117293 -330.3314 -330.3314 121.88066 -40.105527 120.74673 285.00078 -330.3314 0 117300 -330.33192 -330.33192 -11.135753 -1.0580371 -6.67577 -25.673452 -330.33192 0 117400 -330.33212 -330.33212 -7.4230888 -10.748036 -1.3093793 -10.211851 -330.33212 0 117500 -330.33212 -330.33212 -0.48173373 -0.049873596 -1.0078947 -0.38743289 -330.33212 0 117600 -330.33212 -330.33212 -0.10741394 -0.13467117 0.053297271 -0.24086792 -330.33212 0 117700 -330.33212 -330.33212 0.0084602275 -0.012703035 0.0017956515 0.036288066 -330.33212 0 117800 -330.33212 -330.33212 0.0024501956 0.0035805621 0.0017394533 0.0020305714 -330.33212 0 117848 -330.33212 -330.33212 2.2480104e-05 -0.00080788425 0.00046550749 0.00040981707 -330.33212 0 Loop time of 0.730428 on 1 procs for 555 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 = -330.331401442 -330.332121549 -330.332121549 Force two-norm initial, final = 0.402237 1.26661e-06 Force max component initial, final = 0.353066 1.00099e-06 Final line search alpha, max atom move = 1 1.00099e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60642 | 0.60642 | 0.60642 | 0.0 | 83.02 Neigh | 0.020399 | 0.020399 | 0.020399 | 0.0 | 2.79 Comm | 0.026733 | 0.026733 | 0.026733 | 0.0 | 3.66 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.09 Other | | 0.07612 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117848 -330.31031 -330.31031 88.367249 12.996038 73.339387 178.76632 -330.31031 0 117900 -330.31062 -330.31062 -0.68874013 -1.0241972 -0.72722333 -0.31479984 -330.31062 0 118000 -330.31062 -330.31062 -0.099571674 -1.0247493 0.7861188 -0.060084552 -330.31062 0 118100 -330.31062 -330.31062 -0.24868861 -0.4408742 -0.14083418 -0.16435743 -330.31062 0 118200 -330.31062 -330.31062 -0.006297207 -0.0182114 0.017071909 -0.01775213 -330.31062 0 118300 -330.31062 -330.31062 8.4819042e-06 0.0032389392 -0.0023414003 -0.00087209319 -330.31062 0 118365 -330.31062 -330.31062 -4.1924917e-07 -2.9370279e-05 1.0279517e-05 1.7833015e-05 -330.31062 0 Loop time of 0.782788 on 1 procs for 517 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.310314831 -330.310623479 -330.310623479 Force two-norm initial, final = 0.250826 4.86597e-08 Force max component initial, final = 0.221481 3.63905e-08 Final line search alpha, max atom move = 1 3.63905e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61973 | 0.61973 | 0.61973 | 0.0 | 79.17 Neigh | 0.030277 | 0.030277 | 0.030277 | 0.0 | 3.87 Comm | 0.052566 | 0.052566 | 0.052566 | 0.0 | 6.72 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.07964 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 40 Dangerous builds = 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 : 118365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118365 -330.30022 -330.30022 28.217604 12.151402 21.159738 51.341674 -330.30022 0 118400 -330.30026 -330.30026 -7.2529278 -8.1198124 -5.068983 -8.5699882 -330.30026 0 118500 -330.30026 -330.30026 0.35371489 0.21581594 0.44899272 0.39633602 -330.30026 0 118600 -330.30026 -330.30026 0.089929575 0.25194391 0.0054276716 0.01241714 -330.30026 0 118700 -330.30026 -330.30026 0.20993911 0.32563699 0.076344091 0.22783625 -330.30026 0 118800 -330.30026 -330.30026 -0.00036774622 -0.00083353651 -0.00041609003 0.00014638787 -330.30026 0 118900 -330.30026 -330.30026 0.00020709646 9.0877649e-05 0.0004041301 0.00012628162 -330.30026 0 119000 -330.30026 -330.30026 1.3761008e-06 4.5527447e-05 -2.5754905e-05 -1.564424e-05 -330.30026 0 119100 -330.30026 -330.30026 2.5441779e-06 -1.1824948e-05 1.7632817e-05 1.8246642e-06 -330.30026 0 119101 -330.30026 -330.30026 -1.0910726e-05 -1.3603928e-05 -8.0858973e-06 -1.1042354e-05 -330.30026 0 Loop time of 0.957706 on 1 procs for 736 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.300216693 -330.300264558 -330.300264558 Force two-norm initial, final = 0.0763935 2.39909e-08 Force max component initial, final = 0.0636137 1.68558e-08 Final line search alpha, max atom move = 1 1.68558e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84487 | 0.84487 | 0.84487 | 0.0 | 88.22 Neigh | 0.0071709 | 0.0071709 | 0.0071709 | 0.0 | 0.75 Comm | 0.046039 | 0.046039 | 0.046039 | 0.0 | 4.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.13 Other | | 0.05819 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 119101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119101 -330.30142 -330.30142 -46.269297 -22.027154 -32.66017 -84.120568 -330.30142 0 119200 -330.30147 -330.30147 -0.7606367 -0.18604781 -0.76974988 -1.3261124 -330.30147 0 119300 -330.30147 -330.30147 -0.28980493 -0.75121283 -0.16415259 0.045950627 -330.30147 0 119400 -330.30147 -330.30147 -0.11331928 0.030115435 -0.051669377 -0.31840389 -330.30147 0 119500 -330.30147 -330.30147 -0.012639105 -0.0010634235 -0.0076613368 -0.029192555 -330.30147 0 119600 -330.30147 -330.30147 -0.0046787578 -0.012604649 -0.013249656 0.011818032 -330.30147 0 119700 -330.30147 -330.30147 -0.0095591689 -0.0095762025 -0.012897015 -0.0062042893 -330.30147 0 119800 -330.30147 -330.30147 -0.00014569347 -0.00031659741 -0.00030052871 0.00018004572 -330.30147 0 119881 -330.30147 -330.30147 1.8734517e-08 1.4154462e-08 1.5391692e-08 2.6657398e-08 -330.30147 0 Loop time of 0.860788 on 1 procs for 780 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 = -330.301416533 -330.301468571 -330.301468571 Force two-norm initial, final = 0.118086 3.17784e-09 Force max component initial, final = 0.10423 6.92642e-10 Final line search alpha, max atom move = 0.5 3.46321e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70404 | 0.70404 | 0.70404 | 0.0 | 81.79 Neigh | 0.026549 | 0.026549 | 0.026549 | 0.0 | 3.08 Comm | 0.017374 | 0.017374 | 0.017374 | 0.0 | 2.02 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.09 Other | | 0.112 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 119881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119881 -330.31375 -330.31375 -109.03698 -34.028899 -83.440243 -209.6418 -330.31375 0 119900 -330.31405 -330.31405 -14.299251 -22.188692 -2.9863246 -17.722735 -330.31405 0 120000 -330.31408 -330.31408 -0.16159892 0.15695221 -0.19908418 -0.44266478 -330.31408 0 120100 -330.31408 -330.31408 -0.11042821 -0.17466585 -0.10710377 -0.049514998 -330.31408 0 120200 -330.31408 -330.31408 0.0093524082 0.010213702 0.0069418239 0.010901698 -330.31408 0 120300 -330.31408 -330.31408 -7.0308702e-09 1.6956796e-07 -4.2431828e-10 -1.9023625e-07 -330.31408 0 120311 -330.31408 -330.31408 -4.1404098e-07 -2.4796521e-07 -3.179772e-07 -6.7618052e-07 -330.31408 0 Loop time of 0.597701 on 1 procs for 430 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313751776 -330.314079123 -330.314079123 Force two-norm initial, final = 0.290972 9.94827e-10 Force max component initial, final = 0.259747 8.37793e-10 Final line search alpha, max atom move = 1 8.37793e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4744 | 0.4744 | 0.4744 | 0.0 | 79.37 Neigh | 0.012886 | 0.012886 | 0.012886 | 0.0 | 2.16 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 4.25 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.07 Other | | 0.08448 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 120311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120311 -330.33629 -330.33629 -145.81022 5.655842 -128.34789 -314.73861 -330.33629 0 120400 -330.33705 -330.33705 -1.2304831 7.989007 -7.1141619 -4.5662944 -330.33705 0 120500 -330.33706 -330.33706 0.2362526 0.2044864 0.25087923 0.25339217 -330.33706 0 120600 -330.33706 -330.33706 -0.043426315 -0.23404667 0.076070012 0.027697709 -330.33706 0 120700 -330.33706 -330.33706 0.10214543 0.12050348 0.096647913 0.089284898 -330.33706 0 120800 -330.33706 -330.33706 -0.00036301134 -0.0016807529 -0.0031865086 0.0037782275 -330.33706 0 120900 -330.33706 -330.33706 1.5064228e-05 -4.7597197e-05 0.00021545452 -0.00012266464 -330.33706 0 121000 -330.33706 -330.33706 -5.1457265e-07 9.0019139e-07 -9.8892242e-06 7.4453149e-06 -330.33706 0 121100 -330.33706 -330.33706 1.5494932e-08 -9.0350527e-09 1.5983658e-08 3.9536192e-08 -330.33706 0 121129 -330.33706 -330.33706 4.2412594e-09 7.9666191e-10 5.9299472e-09 5.997169e-09 -330.33706 0 Loop time of 1.02059 on 1 procs for 818 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336286612 -330.337056179 -330.337056179 Force two-norm initial, final = 0.434113 1.43865e-11 Force max component initial, final = 0.389927 7.43011e-12 Final line search alpha, max atom move = 1 7.43011e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85162 | 0.85162 | 0.85162 | 0.0 | 83.44 Neigh | 0.04148 | 0.04148 | 0.04148 | 0.0 | 4.06 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 2.01 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.09 Other | | 0.1059 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121129 -330.36685 -330.36685 -165.25951 72.371268 -168.21387 -399.93591 -330.36685 0 121200 -330.36811 -330.36811 8.8141523 11.816207 7.1991047 7.4271452 -330.36811 0 121300 -330.36813 -330.36813 -0.095839109 0.10233461 -1.1784011 0.7885492 -330.36813 0 121400 -330.36813 -330.36813 0.4557083 0.60988444 0.25034366 0.50689679 -330.36813 0 121500 -330.36813 -330.36813 0.01215798 -0.015524861 0.030363835 0.021634966 -330.36813 0 121535 -330.36813 -330.36813 -0.0015853678 -0.003288843 0.00037322314 -0.0018404834 -330.36813 0 Loop time of 0.677952 on 1 procs for 406 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366848436 -330.368132514 -330.368132514 Force two-norm initial, final = 0.561019 4.7118e-06 Force max component initial, final = 0.495416 4.07288e-06 Final line search alpha, max atom move = 1 4.07288e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59003 | 0.59003 | 0.59003 | 0.0 | 87.03 Neigh | 0.031518 | 0.031518 | 0.031518 | 0.0 | 4.65 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 3.82 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Other | | 0.03006 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 121535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121535 -330.40233 -330.40233 -180.66174 127.18242 -204.83419 -464.33345 -330.40233 0 121600 -330.40407 -330.40407 7.7561954 6.9789311 6.8982201 9.3914352 -330.40407 0 121700 -330.40411 -330.40411 -1.5986678 -0.33058385 -0.5002036 -3.9652159 -330.40411 0 121800 -330.40411 -330.40411 -1.1257376 -2.5915794 0.50882262 -1.2944561 -330.40411 0 121900 -330.40411 -330.40411 -0.17625691 0.23586321 -0.59202147 -0.17261247 -330.40411 0 122000 -330.40411 -330.40411 -0.0025167026 0.006596354 -0.0021990755 -0.011947386 -330.40411 0 122100 -330.40411 -330.40411 -0.00011509549 -9.0700086e-05 -0.00011255051 -0.00014203589 -330.40411 0 122148 -330.40411 -330.40411 -7.7307877e-05 -0.00011970282 -5.9941696e-05 -5.2279117e-05 -330.40411 0 Loop time of 0.710155 on 1 procs for 613 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402327663 -330.404113403 -330.404113403 Force two-norm initial, final = 0.665963 1.79216e-07 Force max component initial, final = 0.57511 1.48204e-07 Final line search alpha, max atom move = 1 1.48204e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56551 | 0.56551 | 0.56551 | 0.0 | 79.63 Neigh | 0.06202 | 0.06202 | 0.06202 | 0.0 | 8.73 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 2.47 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.06425 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122148 -330.43891 -330.43891 -189.20887 160.50472 -236.58994 -491.54138 -330.43891 0 122200 -330.44093 -330.44093 -1.6643409 -1.6386982 -5.6998658 2.3455413 -330.44093 0 122300 -330.441 -330.441 -7.1165262 -7.1573711 -11.345177 -2.8470299 -330.441 0 122400 -330.441 -330.441 0.16959524 0.10280535 0.063267545 0.34271283 -330.441 0 122500 -330.441 -330.441 0.24646845 -1.5561825 0.25532773 2.0402602 -330.441 0 122600 -330.441 -330.441 -0.018050336 -0.035803426 -0.0062653592 -0.012082223 -330.441 0 122684 -330.441 -330.441 0.0051027115 0.0054118553 0.0057014926 0.0041947867 -330.441 0 Loop time of 0.474811 on 1 procs for 536 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 = -330.43891293 -330.440997764 -330.440997764 Force two-norm initial, final = 0.722407 1.11085e-05 Force max component initial, final = 0.608717 7.06045e-06 Final line search alpha, max atom move = 1 7.06045e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39411 | 0.39411 | 0.39411 | 0.0 | 83.00 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 4.47 Comm | 0.014406 | 0.014406 | 0.014406 | 0.0 | 3.03 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.04442 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122684 -330.47154 -330.47154 -175.17765 182.89425 -257.70761 -450.71959 -330.47154 0 122700 -330.47305 -330.47305 -30.918027 38.660278 -47.074859 -84.339499 -330.47305 0 122800 -330.47343 -330.47343 0.50450147 0.21001696 1.2166528 0.086834639 -330.47343 0 122900 -330.47343 -330.47343 0.12879403 -0.097123862 0.92963744 -0.44613148 -330.47343 0 123000 -330.47343 -330.47343 0.22442172 0.46687744 -0.46732951 0.67371724 -330.47343 0 123100 -330.47343 -330.47343 0.10948477 0.084524957 0.062293586 0.18163577 -330.47343 0 123200 -330.47343 -330.47343 0.186573 0.069403291 0.13786557 0.35245015 -330.47343 0 123300 -330.47343 -330.47343 0.031772023 -0.015420875 0.0039984395 0.1067385 -330.47343 0 123400 -330.47343 -330.47343 0.017623319 0.026572999 0.0066123739 0.019684585 -330.47343 0 123425 -330.47343 -330.47343 0.0033275931 0.014540954 -0.0043491867 -0.00020898802 -330.47343 0 Loop time of 1.33635 on 1 procs for 741 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 = -330.471539428 -330.473430192 -330.473430192 Force two-norm initial, final = 0.697594 2.3223e-05 Force max component initial, final = 0.558073 1.79952e-05 Final line search alpha, max atom move = 1 1.79952e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 79.35 Neigh | 0.06739 | 0.06739 | 0.06739 | 0.0 | 5.04 Comm | 0.053053 | 0.053053 | 0.053053 | 0.0 | 3.97 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.07 Other | | 0.1544 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123425 -330.49331 -330.49331 -121.78625 202.86283 -259.44302 -308.77858 -330.49331 0 123500 -330.49436 -330.49436 -1.2935575 -6.8127439 15.608092 -12.67602 -330.49436 0 123600 -330.49438 -330.49438 -0.55680475 -0.44794243 -1.4869692 0.26449738 -330.49438 0 123700 -330.49438 -330.49438 0.4572161 0.56740836 1.1200224 -0.31578245 -330.49438 0 123800 -330.49438 -330.49438 0.06655998 0.00714837 0.055990971 0.1365406 -330.49438 0 123900 -330.49438 -330.49438 0.052936703 0.043665554 0.011447533 0.10369702 -330.49438 0 124000 -330.49438 -330.49438 -0.0015262892 -0.021421702 0.019586189 -0.0027433546 -330.49438 0 124100 -330.49438 -330.49438 0.0014469574 0.01379401 -0.0040042245 -0.0054489135 -330.49438 0 124200 -330.49438 -330.49438 -0.0082216325 -0.0085407053 -0.0066919142 -0.0094322781 -330.49438 0 124300 -330.49438 -330.49438 -1.8164047e-05 -6.6694411e-06 -2.8484903e-05 -1.9337796e-05 -330.49438 0 124400 -330.49438 -330.49438 -7.0174564e-07 -7.7466515e-07 -9.1757521e-07 -4.1299656e-07 -330.49438 0 124470 -330.49438 -330.49438 2.0709629e-09 6.2772077e-09 3.7780953e-09 -3.8424141e-09 -330.49438 0 Loop time of 1.56186 on 1 procs for 1045 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493308729 -330.494377252 -330.494377252 Force two-norm initial, final = 0.568887 1.27487e-11 Force max component initial, final = 0.382265 7.76732e-12 Final line search alpha, max atom move = 1 7.76732e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3325 | 1.3325 | 1.3325 | 0.0 | 85.32 Neigh | 0.056856 | 0.056856 | 0.056856 | 0.0 | 3.64 Comm | 0.045343 | 0.045343 | 0.045343 | 0.0 | 2.90 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.08 Other | | 0.1257 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124470 -330.49641 -330.49641 -25.60854 219.73133 -236.09551 -60.461434 -330.49641 0 124500 -330.49661 -330.49661 4.0150496 -9.2335086 5.07897 16.199687 -330.49661 0 124600 -330.49663 -330.49663 0.52237766 0.97058947 -0.18949993 0.78604345 -330.49663 0 124700 -330.49663 -330.49663 0.41580854 -0.24019093 -0.3211882 1.8088048 -330.49663 0 124800 -330.49663 -330.49663 0.34640273 0.14453896 0.26480194 0.62986729 -330.49663 0 124900 -330.49663 -330.49663 0.029157858 -0.026501116 -0.10414772 0.21812241 -330.49663 0 125000 -330.49663 -330.49663 -0.14225737 -0.14657903 -0.12705867 -0.15313441 -330.49663 0 125100 -330.49663 -330.49663 -0.17265536 -0.13345165 -0.16540124 -0.2191132 -330.49663 0 125200 -330.49663 -330.49663 -0.0042257293 -0.021375192 0.0038518353 0.004846169 -330.49663 0 125300 -330.49663 -330.49663 -8.3772911e-05 -8.5651309e-05 -7.8906308e-05 -8.6761117e-05 -330.49663 0 125400 -330.49663 -330.49663 2.0372341e-08 -3.5612017e-08 1.0478151e-07 -8.0524644e-09 -330.49663 0 125438 -330.49663 -330.49663 9.9136783e-10 1.9502054e-09 -4.2099274e-10 1.4448908e-09 -330.49663 0 Loop time of 1.44014 on 1 procs for 968 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.496408674 -330.496628083 -330.496628083 Force two-norm initial, final = 0.40792 6.30616e-12 Force max component initial, final = 0.29225 2.4132e-12 Final line search alpha, max atom move = 1 2.4132e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 89.51 Neigh | 0.010895 | 0.010895 | 0.010895 | 0.0 | 0.76 Comm | 0.062874 | 0.062874 | 0.062874 | 0.0 | 4.37 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.07 Other | | 0.07607 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 26 Dangerous builds = 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 : 125438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125438 -330.47442 -330.47442 121.79925 256.59483 -201.2264 310.02933 -330.47442 0 125500 -330.4754 -330.4754 -8.4104798 6.7998792 -1.9859009 -30.045418 -330.4754 0 125600 -330.47543 -330.47543 -0.86830794 -0.88767393 -0.59336326 -1.1238866 -330.47543 0 125700 -330.47543 -330.47543 -1.1463916 -1.5582444 1.9388213 -3.8197517 -330.47543 0 125800 -330.47544 -330.47544 0.020067054 -0.079660429 0.17397425 -0.034112665 -330.47544 0 125900 -330.47544 -330.47544 -0.15779264 -0.13902007 -0.090389303 -0.24396854 -330.47544 0 126000 -330.47544 -330.47544 -0.099207203 -0.17290918 -0.21282148 0.088109052 -330.47544 0 126100 -330.47544 -330.47544 -0.062769703 -0.08172923 -0.10266397 -0.0039159114 -330.47544 0 126200 -330.47544 -330.47544 -0.0046255401 -0.0048565822 -0.00152213 -0.0074979079 -330.47544 0 126241 -330.47544 -330.47544 -4.6580465e-05 -0.0019432111 -0.00050765663 0.0023111264 -330.47544 0 Loop time of 1.2675 on 1 procs for 803 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 = -330.474416331 -330.47543534 -330.47543534 Force two-norm initial, final = 0.567989 3.88521e-06 Force max component initial, final = 0.383759 2.86043e-06 Final line search alpha, max atom move = 1 2.86043e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 81.67 Neigh | 0.067391 | 0.067391 | 0.067391 | 0.0 | 5.32 Comm | 0.063671 | 0.063671 | 0.063671 | 0.0 | 5.02 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1003 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126241 -330.42223 -330.42223 339.39988 326.83713 -163.41994 854.78246 -330.42223 0 126300 -330.42762 -330.42762 29.334971 33.173778 -3.4895326 58.320666 -330.42762 0 126400 -330.4278 -330.4278 -0.98895338 -0.48996959 0.080181192 -2.5570718 -330.4278 0 126500 -330.4278 -330.4278 0.15601792 0.14719283 0.22764316 0.093217769 -330.4278 0 126600 -330.4278 -330.4278 0.0016933356 0.012222291 0.0071664954 -0.01430878 -330.4278 0 126700 -330.4278 -330.4278 -0.0023042671 -0.0014640673 0.0034102416 -0.0088589755 -330.4278 0 126800 -330.4278 -330.4278 -6.3721783e-07 -4.749346e-06 2.1286747e-06 7.0901789e-07 -330.4278 0 126858 -330.4278 -330.4278 -7.1727149e-06 -8.1889903e-06 -6.6766061e-06 -6.6525482e-06 -330.4278 0 Loop time of 0.74047 on 1 procs for 617 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422229374 -330.427801289 -330.427801289 Force two-norm initial, final = 1.18838 1.54743e-08 Force max component initial, final = 1.05817 1.01392e-08 Final line search alpha, max atom move = 1 1.01392e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62662 | 0.62662 | 0.62662 | 0.0 | 84.62 Neigh | 0.039468 | 0.039468 | 0.039468 | 0.0 | 5.33 Comm | 0.015666 | 0.015666 | 0.015666 | 0.0 | 2.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.05805 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126858 -330.34595 -330.34595 467.28367 299.46597 -117.81969 1220.2047 -330.34595 0 126900 -330.35594 -330.35594 -63.358175 -69.687781 38.127628 -158.51437 -330.35594 0 127000 -330.35631 -330.35631 0.95081661 1.2563791 0.77174733 0.82432337 -330.35631 0 127100 -330.35631 -330.35631 2.0951454 1.1396551 1.7389914 3.4067898 -330.35631 0 127200 -330.35631 -330.35631 -0.17733062 0.18566921 0.22623634 -0.94389742 -330.35631 0 127300 -330.35631 -330.35631 0.079466352 0.32931748 -0.042844715 -0.048073712 -330.35631 0 127400 -330.35631 -330.35631 0.012034359 0.1422624 -0.079746681 -0.026412637 -330.35631 0 127500 -330.35631 -330.35631 0.18307987 0.22902398 0.083013021 0.23720261 -330.35631 0 127600 -330.35631 -330.35631 0.072822963 0.11250322 0.15218713 -0.046221462 -330.35631 0 127700 -330.35631 -330.35631 0.00055804014 0.00066938092 0.00047396896 0.00053077053 -330.35631 0 127800 -330.35631 -330.35631 -2.9508015e-05 -1.7790389e-05 -3.7782326e-05 -3.2951329e-05 -330.35631 0 127900 -330.35631 -330.35631 9.8678825e-08 2.9180855e-07 3.9517122e-07 -3.9094329e-07 -330.35631 0 127962 -330.35631 -330.35631 9.2220046e-09 1.6605636e-08 3.9037723e-09 7.156606e-09 -330.35631 0 Loop time of 1.37262 on 1 procs for 1104 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 = -330.345954262 -330.356310531 -330.356310531 Force two-norm initial, final = 1.61906 3.82497e-11 Force max component initial, final = 1.51091 2.05699e-11 Final line search alpha, max atom move = 1 2.05699e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 79.93 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 8.95 Comm | 0.041476 | 0.041476 | 0.041476 | 0.0 | 3.02 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.08 Other | | 0.1097 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127962 -330.25535 -330.25535 515.81823 221.84497 -71.786463 1397.3962 -330.25535 0 128000 -330.26803 -330.26803 11.879033 -23.486199 12.407233 46.716064 -330.26803 0 128100 -330.26835 -330.26835 -0.67316829 -1.2872107 -1.1066786 0.37438452 -330.26835 0 128200 -330.26836 -330.26836 0.79827671 0.56270663 1.1543632 0.67776029 -330.26836 0 128300 -330.26836 -330.26836 0.28825455 0.11455084 0.48129456 0.26891825 -330.26836 0 128400 -330.26836 -330.26836 -0.056656939 0.025268432 0.035360369 -0.23059962 -330.26836 0 128500 -330.26836 -330.26836 0.020921273 0.016679238 0.021067838 0.025016742 -330.26836 0 128600 -330.26836 -330.26836 -0.00013417719 0.00048184412 -0.0019929132 0.0011085375 -330.26836 0 128691 -330.26836 -330.26836 -4.8293304e-06 -3.3898388e-05 2.2801279e-05 -3.3908819e-06 -330.26836 0 Loop time of 1.07415 on 1 procs for 729 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255346853 -330.2683603 -330.2683603 Force two-norm initial, final = 1.82112 1.10855e-07 Force max component initial, final = 1.73088 4.20105e-08 Final line search alpha, max atom move = 1 4.20105e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89801 | 0.89801 | 0.89801 | 0.0 | 83.60 Neigh | 0.042672 | 0.042672 | 0.042672 | 0.0 | 3.97 Comm | 0.028053 | 0.028053 | 0.028053 | 0.0 | 2.61 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.07 Other | | 0.1045 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128691 -330.15811 -330.15811 530.06296 148.5901 -28.734407 1470.3332 -330.15811 0 128700 -330.16955 -330.16955 -413.76604 222.89437 -662.47936 -801.71314 -330.16955 0 128800 -330.172 -330.172 1.8894781 1.2750018 2.5203021 1.8731302 -330.172 0 128900 -330.17204 -330.17204 -0.27426194 -0.28561011 -0.37451644 -0.16265926 -330.17204 0 129000 -330.17204 -330.17204 -0.38842102 -0.35238002 -0.24703251 -0.56585054 -330.17204 0 129100 -330.17204 -330.17204 0.026476551 -0.28883683 -0.0046890917 0.37295558 -330.17204 0 129200 -330.17204 -330.17204 -0.12599534 0.14327116 -0.077947083 -0.44331009 -330.17204 0 129300 -330.17204 -330.17204 0.12879886 0.21394924 -0.088678569 0.26112591 -330.17204 0 129400 -330.17204 -330.17204 -0.011114147 0.027560632 -0.28563665 0.22473358 -330.17204 0 129500 -330.17204 -330.17204 0.015419857 0.013931176 0.011736955 0.02059144 -330.17204 0 129501 -330.17204 -330.17204 -0.0036316577 -0.016550582 0.036639254 -0.030983645 -330.17204 0 Loop time of 1.16669 on 1 procs for 810 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158105444 -330.172039713 -330.172039713 Force two-norm initial, final = 1.90124 6.79228e-05 Force max component initial, final = 1.82187 4.54193e-05 Final line search alpha, max atom move = 1 4.54193e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98937 | 0.98937 | 0.98937 | 0.0 | 84.80 Neigh | 0.07081 | 0.07081 | 0.07081 | 0.0 | 6.07 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 1.90 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.07 Other | | 0.08328 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129501 -330.06104 -330.06104 525.9764 94.96631 6.8536235 1476.1093 -330.06104 0 129600 -330.07459 -330.07459 5.0347198 9.755084 -2.4421875 7.7912631 -330.07459 0 129700 -330.07461 -330.07461 0.83648898 3.8807886 0.70147154 -2.0727932 -330.07461 0 129800 -330.07461 -330.07461 0.016198243 0.031780608 -0.00062572519 0.017439846 -330.07461 0 129900 -330.07461 -330.07461 0.015346443 0.02701314 0.017066239 0.0019599502 -330.07461 0 130000 -330.07461 -330.07461 0.031870325 0.0097974833 0.047960892 0.037852599 -330.07461 0 130100 -330.07461 -330.07461 0.0029759707 0.0046205399 0.0012010594 0.0031063129 -330.07461 0 130200 -330.07461 -330.07461 0.0050569799 0.012001112 -0.002180048 0.0053498753 -330.07461 0 130300 -330.07461 -330.07461 5.2047408e-08 -5.7338958e-06 9.6170606e-06 -3.7270226e-06 -330.07461 0 130343 -330.07461 -330.07461 -4.9149222e-07 -1.1917844e-07 -3.5103433e-07 -1.0042639e-06 -330.07461 0 Loop time of 0.915721 on 1 procs for 842 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.061038012 -330.074613266 -330.074613266 Force two-norm initial, final = 1.9021 1.33566e-09 Force max component initial, final = 1.82972 1.24454e-09 Final line search alpha, max atom move = 1 1.24454e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76351 | 0.76351 | 0.76351 | 0.0 | 83.38 Neigh | 0.053485 | 0.053485 | 0.053485 | 0.0 | 5.84 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.74 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.07258 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130343 -329.96938 -329.96938 503.73972 55.350318 30.167026 1425.7018 -329.96938 0 130400 -329.98146 -329.98146 -12.582439 -7.7785736 2.8358439 -32.804586 -329.98146 0 130500 -329.98163 -329.98163 -3.2493897 -4.3367668 -4.488783 -0.92261925 -329.98163 0 130600 -329.98163 -329.98163 0.91361341 1.0689078 0.41797569 1.2539568 -329.98163 0 130700 -329.98163 -329.98163 0.4247149 1.2260678 -1.7543952 1.8024721 -329.98163 0 130800 -329.98163 -329.98163 0.47925854 0.13042378 0.9864693 0.32088254 -329.98163 0 130900 -329.98163 -329.98163 0.05813527 -0.020036677 0.085827871 0.10861461 -329.98163 0 131000 -329.98163 -329.98163 0.30307343 0.22649951 0.32935369 0.35336709 -329.98163 0 131100 -329.98163 -329.98163 0.017623921 -0.0015178039 0.012480181 0.041909387 -329.98163 0 131197 -329.98163 -329.98163 -0.00027345286 -0.00014880005 -0.00031084723 -0.00036071131 -329.98163 0 Loop time of 1.29599 on 1 procs for 854 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969380786 -329.981634232 -329.981634232 Force two-norm initial, final = 1.83398 1.21886e-06 Force max component initial, final = 1.76793 4.47209e-07 Final line search alpha, max atom move = 1 4.47209e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 84.15 Neigh | 0.021266 | 0.021266 | 0.021266 | 0.0 | 1.64 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 2.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.1476 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131197 -329.88623 -329.88623 462.21989 20.012697 40.786774 1325.8602 -329.88623 0 131200 -329.88774 -329.88774 629.8607 513.8634 463.73511 911.98359 -329.88774 0 131300 -329.89647 -329.89647 6.347439 2.1182288 11.756637 5.1674508 -329.89647 0 131400 -329.89654 -329.89654 -0.59673006 -0.67464511 -0.38036455 -0.73518051 -329.89654 0 131500 -329.89654 -329.89654 0.27624159 0.2230708 0.69819241 -0.092538449 -329.89654 0 131600 -329.89654 -329.89654 -0.0046126321 -0.030244837 -0.018682406 0.035089346 -329.89654 0 131700 -329.89654 -329.89654 0.012903992 0.0091128309 0.014703898 0.014895247 -329.89654 0 131781 -329.89654 -329.89654 0.00035461822 8.2312112e-05 0.0062902927 -0.0053087502 -329.89654 0 Loop time of 0.987382 on 1 procs for 584 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 = -329.886231836 -329.896539109 -329.896539109 Force two-norm initial, final = 1.70389 1.04233e-05 Force max component initial, final = 1.64476 7.8059e-06 Final line search alpha, max atom move = 1 7.8059e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76753 | 0.76753 | 0.76753 | 0.0 | 77.73 Neigh | 0.073271 | 0.073271 | 0.073271 | 0.0 | 7.42 Comm | 0.036496 | 0.036496 | 0.036496 | 0.0 | 3.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.1094 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131781 -329.81275 -329.81275 404.71119 -15.791439 41.372769 1188.5522 -329.81275 0 131800 -329.82036 -329.82036 37.132902 26.084017 72.624494 12.690193 -329.82036 0 131900 -329.82086 -329.82086 -15.988927 -31.703065 13.156123 -29.419839 -329.82086 0 132000 -329.82086 -329.82086 -0.43774252 -0.78891967 -1.4164191 0.8921112 -329.82086 0 132100 -329.82087 -329.82087 0.21871907 -0.79190507 2.0791138 -0.63105151 -329.82087 0 132200 -329.82087 -329.82087 -0.09608595 -0.25194886 0.02673168 -0.063040667 -329.82087 0 132300 -329.82087 -329.82087 -0.059837333 -0.0061353652 -0.076709415 -0.096667218 -329.82087 0 132400 -329.82087 -329.82087 -0.018064317 -0.019771574 -0.0032073385 -0.031214039 -329.82087 0 132500 -329.82087 -329.82087 -0.054619859 -0.031877688 -0.094323514 -0.037658375 -329.82087 0 132502 -329.82087 -329.82087 -0.00023030605 4.043021e-05 0.00039967303 -0.0011310214 -329.82087 0 Loop time of 0.911958 on 1 procs for 721 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 = -329.812751351 -329.820865788 -329.820865788 Force two-norm initial, final = 1.52693 1.44963e-05 Force max component initial, final = 1.47497 2.9725e-06 Final line search alpha, max atom move = 1 2.9725e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7543 | 0.7543 | 0.7543 | 0.0 | 82.71 Neigh | 0.027343 | 0.027343 | 0.027343 | 0.0 | 3.00 Comm | 0.063592 | 0.063592 | 0.063592 | 0.0 | 6.97 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.06587 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132502 -329.74898 -329.74898 340.47289 -45.189525 37.123785 1029.4844 -329.74898 0 132600 -329.75492 -329.75492 -1.8271785 -3.0023191 -2.6255895 0.14637309 -329.75492 0 132700 -329.75499 -329.75499 1.0366931 0.99555246 1.1707849 0.94374183 -329.75499 0 132800 -329.75499 -329.75499 0.045854451 0.4289134 -0.68858558 0.39723553 -329.75499 0 132900 -329.75499 -329.75499 -0.67903528 -0.37051866 -1.0552137 -0.61137342 -329.75499 0 133000 -329.75499 -329.75499 -0.00025982562 0.0011886174 0.0029556091 -0.0049237033 -329.75499 0 133100 -329.75499 -329.75499 -0.00018504627 -0.00017380962 -0.00018263705 -0.00019869213 -329.75499 0 133200 -329.75499 -329.75499 -1.7570182e-06 -8.1446978e-07 -2.7233904e-06 -1.7331943e-06 -329.75499 0 133300 -329.75499 -329.75499 3.9630975e-08 -3.5822061e-07 3.3941462e-07 1.3769892e-07 -329.75499 0 133342 -329.75499 -329.75499 -4.3371644e-08 -4.8747422e-08 -3.6195574e-08 -4.5171938e-08 -329.75499 0 Loop time of 1.17122 on 1 procs for 840 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748980089 -329.754989345 -329.754989345 Force two-norm initial, final = 1.32334 9.45198e-11 Force max component initial, final = 1.27799 6.05411e-11 Final line search alpha, max atom move = 1 6.05411e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 86.87 Neigh | 0.028799 | 0.028799 | 0.028799 | 0.0 | 2.46 Comm | 0.048614 | 0.048614 | 0.048614 | 0.0 | 4.15 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.08 Other | | 0.07529 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133342 -329.69476 -329.69476 277.46255 -59.89241 31.466277 860.81379 -329.69476 0 133400 -329.69886 -329.69886 -20.793913 -0.042360931 -63.679332 1.3399528 -329.69886 0 133500 -329.69893 -329.69893 3.9978483 10.712338 9.9767021 -8.6954958 -329.69893 0 133600 -329.69894 -329.69894 -1.4544381 -3.0312509 -1.4755674 0.14350412 -329.69894 0 133700 -329.69894 -329.69894 -0.35095265 0.047722164 -0.7106066 -0.38997351 -329.69894 0 133800 -329.69894 -329.69894 -9.9012316e-05 -0.013878068 -0.01661853 0.030199561 -329.69894 0 133882 -329.69894 -329.69894 0.0030425395 0.0025020855 0.0052522342 0.0013732988 -329.69894 0 Loop time of 0.482879 on 1 procs for 540 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.694758558 -329.698936683 -329.698936683 Force two-norm initial, final = 1.10788 7.44353e-06 Force max component initial, final = 1.06891 6.52319e-06 Final line search alpha, max atom move = 1 6.52319e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37242 | 0.37242 | 0.37242 | 0.0 | 77.12 Neigh | 0.058385 | 0.058385 | 0.058385 | 0.0 | 12.09 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 2.87 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.03761 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133882 -329.65012 -329.65012 218.7824 -57.441871 24.51543 689.27363 -329.65012 0 133900 -329.65256 -329.65256 51.079128 63.008052 30.371047 59.858286 -329.65256 0 134000 -329.65279 -329.65279 0.31014916 0.8423623 -3.0276744 3.1157596 -329.65279 0 134100 -329.6528 -329.6528 1.5349015 2.6820056 0.42187212 1.5008268 -329.6528 0 134200 -329.6528 -329.6528 0.004262204 -0.0031384353 0.017400134 -0.0014750864 -329.6528 0 134300 -329.6528 -329.6528 -1.6734689e-05 3.3453702e-05 -8.8935532e-05 5.2777633e-06 -329.6528 0 134334 -329.6528 -329.6528 -0.00028770225 -0.00033157879 -0.00033241157 -0.00019911639 -329.6528 0 Loop time of 0.484811 on 1 procs for 452 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 = -329.650117985 -329.652801462 -329.652801462 Force two-norm initial, final = 0.887932 6.4445e-07 Force max component initial, final = 0.856103 4.12931e-07 Final line search alpha, max atom move = 1 4.12931e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34737 | 0.34737 | 0.34737 | 0.0 | 71.65 Neigh | 0.02971 | 0.02971 | 0.02971 | 0.0 | 6.13 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 7.34 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.07159 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134334 -329.61538 -329.61538 166.54757 -36.499004 16.547356 519.59437 -329.61538 0 134400 -329.6169 -329.6169 5.1359129 23.272797 -10.643867 2.778808 -329.6169 0 134500 -329.61692 -329.61692 0.41406645 -0.32315857 1.2523205 0.31303737 -329.61692 0 134600 -329.61692 -329.61692 0.19359983 0.5138592 0.086371197 -0.019430897 -329.61692 0 134700 -329.61692 -329.61692 -0.46369356 -0.43906339 -0.88013616 -0.071881134 -329.61692 0 134800 -329.61692 -329.61692 0.046506553 0.17175295 0.10485878 -0.13709207 -329.61692 0 134900 -329.61692 -329.61692 0.0063957155 0.013720214 0.0085663435 -0.0030994115 -329.61692 0 135000 -329.61692 -329.61692 0.0032105419 0.0083967074 0.0025797036 -0.0013447853 -329.61692 0 135100 -329.61692 -329.61692 -3.6222908e-05 -0.00024601702 5.1537109e-05 8.5811183e-05 -329.61692 0 135151 -329.61692 -329.61692 -2.6522693e-06 -5.5941809e-05 -3.489427e-05 8.2879271e-05 -329.61692 0 Loop time of 0.6017 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.615383405 -329.616923302 -329.616923302 Force two-norm initial, final = 0.668739 1.4041e-07 Force max component initial, final = 0.645477 1.02954e-07 Final line search alpha, max atom move = 1 1.02954e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50546 | 0.50546 | 0.50546 | 0.0 | 84.01 Neigh | 0.022208 | 0.022208 | 0.022208 | 0.0 | 3.69 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 3.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.12 Other | | 0.05463 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135151 -329.59125 -329.59125 118.87896 -4.9913729 8.8582073 352.77005 -329.59125 0 135200 -329.59196 -329.59196 -14.617615 -17.473251 -6.7030025 -19.676591 -329.59196 0 135300 -329.59197 -329.59197 -0.34296157 -0.81978298 -0.73808267 0.52898092 -329.59197 0 135400 -329.59198 -329.59198 -0.18674456 -0.23004997 0.57880131 -0.90898502 -329.59198 0 135500 -329.59198 -329.59198 0.099817928 -0.068447288 0.28557487 0.082326198 -329.59198 0 135600 -329.59198 -329.59198 -0.00073101827 -0.011608858 0.017033072 -0.0076172687 -329.59198 0 135612 -329.59198 -329.59198 -0.00021323423 -0.011671922 -0.018032564 0.029064783 -329.59198 0 Loop time of 0.360241 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.591249661 -329.591975241 -329.591975241 Force two-norm initial, final = 0.453141 4.52325e-05 Force max component initial, final = 0.438301 3.61111e-05 Final line search alpha, max atom move = 1 3.61111e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29547 | 0.29547 | 0.29547 | 0.0 | 82.02 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 5.64 Comm | 0.011385 | 0.011385 | 0.011385 | 0.0 | 3.16 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.12 Other | | 0.03255 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135612 -329.57858 -329.57858 66.820143 13.219823 3.0597474 184.18086 -329.57858 0 135700 -329.57879 -329.57879 -1.056067 -1.9309289 4.3601025 -5.5973747 -329.57879 0 135800 -329.57879 -329.57879 -0.98690519 -1.6794338 -1.2504306 -0.030851158 -329.57879 0 135900 -329.57879 -329.57879 -0.33012481 -0.4142183 -0.53302842 -0.043127716 -329.57879 0 136000 -329.57879 -329.57879 -0.018004291 -0.031371849 -0.02558079 0.0029397659 -329.57879 0 136100 -329.57879 -329.57879 -0.0020949142 -0.0029758478 -0.0018939802 -0.0014149146 -329.57879 0 136200 -329.57879 -329.57879 -1.6932898e-05 7.3471102e-06 -1.7184708e-05 -4.0961098e-05 -329.57879 0 136300 -329.57879 -329.57879 -8.3952878e-07 -3.9110434e-06 -2.3065187e-06 3.6989758e-06 -329.57879 0 136347 -329.57879 -329.57879 3.5852799e-07 1.1992837e-08 -9.1420027e-08 1.1550112e-06 -329.57879 0 Loop time of 0.71545 on 1 procs for 735 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 = -329.578577957 -329.578789418 -329.578789418 Force two-norm initial, final = 0.237525 1.46175e-09 Force max component initial, final = 0.228861 1.43521e-09 Final line search alpha, max atom move = 1 1.43521e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62237 | 0.62237 | 0.62237 | 0.0 | 86.99 Neigh | 0.011074 | 0.011074 | 0.011074 | 0.0 | 1.55 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 2.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.10 Other | | 0.06425 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 136347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136347 -329.57789 -329.57789 4.1646102 2.3033534 -0.9177053 11.108182 -329.57789 0 136400 -329.57791 -329.57791 -0.27740578 -0.14065931 -0.44972019 -0.24183786 -329.57791 0 136500 -329.57791 -329.57791 -0.32189724 -0.54687635 -0.37121793 -0.047597437 -329.57791 0 136600 -329.57791 -329.57791 -0.19009505 -0.56721948 -0.041361301 0.038295637 -329.57791 0 136700 -329.57791 -329.57791 0.079985441 0.5750192 -0.88578564 0.55072276 -329.57791 0 136800 -329.57791 -329.57791 -0.0066649989 0.013161232 0.036600154 -0.069756382 -329.57791 0 136900 -329.57791 -329.57791 -0.0016824373 -0.0055985843 -0.0019167579 0.0024680304 -329.57791 0 137000 -329.57791 -329.57791 4.5301707e-06 5.294478e-06 7.7394696e-06 5.5656433e-07 -329.57791 0 137100 -329.57791 -329.57791 1.7199055e-08 4.077791e-08 2.210938e-07 -2.1027455e-07 -329.57791 0 137103 -329.57791 -329.57791 7.2378668e-09 1.4322161e-07 -5.2841006e-08 -6.8667007e-08 -329.57791 0 Loop time of 0.793423 on 1 procs for 756 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.577893587 -329.577908078 -329.577908078 Force two-norm initial, final = 0.0213605 3.02766e-10 Force max component initial, final = 0.0138038 1.77977e-10 Final line search alpha, max atom move = 1 1.77977e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71795 | 0.71795 | 0.71795 | 0.0 | 90.49 Neigh | 0.0043769 | 0.0043769 | 0.0043769 | 0.0 | 0.55 Comm | 0.016682 | 0.016682 | 0.016682 | 0.0 | 2.10 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.05355 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 137103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137103 -329.58922 -329.58922 -58.173357 -12.282232 -4.7966821 -157.44116 -329.58922 0 137200 -329.58938 -329.58938 -0.093480229 -0.0053592389 0.018061533 -0.29314298 -329.58938 0 137300 -329.58938 -329.58938 -0.3279043 -0.64435108 -0.3504734 0.011111583 -329.58938 0 137400 -329.58938 -329.58938 -0.031959771 0.026954423 -0.049503686 -0.07333005 -329.58938 0 137500 -329.58938 -329.58938 -0.00016678732 0.00083229014 0.0012675102 -0.0026001623 -329.58938 0 137600 -329.58938 -329.58938 -5.8433565e-05 -3.6802554e-05 -0.00016229082 2.3792683e-05 -329.58938 0 137700 -329.58938 -329.58938 -1.5654707e-08 1.578645e-07 4.8226087e-07 -6.8708948e-07 -329.58938 0 137777 -329.58938 -329.58938 1.9182313e-08 3.5162619e-08 5.8640988e-09 1.6520222e-08 -329.58938 0 Loop time of 1.0198 on 1 procs for 674 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.589216443 -329.589378411 -329.589378411 Force two-norm initial, final = 0.203242 4.9383e-11 Force max component initial, final = 0.195648 4.36935e-11 Final line search alpha, max atom move = 1 4.36935e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92055 | 0.92055 | 0.92055 | 0.0 | 90.27 Neigh | 0.0077348 | 0.0077348 | 0.0077348 | 0.0 | 0.76 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 1.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.07563 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137777 -329.61214 -329.61214 -107.54439 0.00064733277 -10.226041 -312.40777 -329.61214 0 137800 -329.61271 -329.61271 -3.3337009 -7.9404223 1.2611419 -3.3218223 -329.61271 0 137900 -329.61275 -329.61275 7.767854 11.344415 6.9675518 4.9915949 -329.61275 0 138000 -329.61275 -329.61275 0.57062567 0.9859277 0.029923901 0.69602541 -329.61275 0 138100 -329.61275 -329.61275 0.26506501 -0.17807551 0.13872433 0.83454622 -329.61275 0 138200 -329.61275 -329.61275 0.34395541 -0.068621476 0.50583775 0.59464996 -329.61275 0 138300 -329.61275 -329.61275 0.070350763 0.042012285 0.084485251 0.084554752 -329.61275 0 138400 -329.61275 -329.61275 0.0015147285 -0.00046756328 -0.00018204238 0.005193791 -329.61275 0 138500 -329.61275 -329.61275 5.1544615e-05 4.9126173e-05 5.0225442e-05 5.5282229e-05 -329.61275 0 138579 -329.61275 -329.61275 3.7521339e-08 2.5815245e-07 -2.0897555e-07 6.3387121e-08 -329.61275 0 Loop time of 0.637113 on 1 procs for 802 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 = -329.612136192 -329.61274901 -329.61274901 Force two-norm initial, final = 0.401452 4.43563e-10 Force max component initial, final = 0.388199 3.20743e-10 Final line search alpha, max atom move = 1 3.20743e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54223 | 0.54223 | 0.54223 | 0.0 | 85.11 Neigh | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.88 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 2.88 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.11 Other | | 0.05727 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 138579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138579 -329.64592 -329.64592 -148.66423 29.123736 -17.442132 -457.6743 -329.64592 0 138600 -329.64716 -329.64716 6.1187847 0.20289498 6.7991505 11.354309 -329.64716 0 138700 -329.64725 -329.64725 -0.6852666 -0.6499952 -0.72518451 -0.6806201 -329.64725 0 138800 -329.64725 -329.64725 -0.17774801 -0.27970667 -0.17869298 -0.074844393 -329.64725 0 138900 -329.64725 -329.64725 -0.18039638 -0.35054132 0.022292667 -0.21294047 -329.64725 0 139000 -329.64725 -329.64725 -0.024516916 -0.24159483 0.0042569656 0.16378712 -329.64725 0 139100 -329.64725 -329.64725 0.00012691972 0.0064507371 -0.0041945056 -0.0018754724 -329.64725 0 139200 -329.64725 -329.64725 0.00022813712 -9.2783176e-06 0.00063105849 6.2631187e-05 -329.64725 0 139253 -329.64725 -329.64725 -1.3793913e-06 -1.8365154e-06 -1.2784925e-05 1.0483267e-05 -329.64725 0 Loop time of 1.01923 on 1 procs for 674 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645919511 -329.647250224 -329.647250224 Force two-norm initial, final = 0.589131 2.09523e-08 Force max component initial, final = 0.568649 1.5883e-08 Final line search alpha, max atom move = 1 1.5883e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84355 | 0.84355 | 0.84355 | 0.0 | 82.76 Neigh | 0.021226 | 0.021226 | 0.021226 | 0.0 | 2.08 Comm | 0.051725 | 0.051725 | 0.051725 | 0.0 | 5.07 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.102 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139253 -329.68996 -329.68996 -192.42822 49.562053 -24.920235 -601.92646 -329.68996 0 139300 -329.69222 -329.69222 16.447496 -12.151249 10.788806 50.70493 -329.69222 0 139400 -329.69229 -329.69229 -4.539286 -4.3510944 -3.097646 -6.1691177 -329.69229 0 139500 -329.6923 -329.6923 0.1986008 0.54857113 -0.069523362 0.11675464 -329.6923 0 139600 -329.6923 -329.6923 0.39474671 0.623628 0.44819968 0.11241244 -329.6923 0 139700 -329.6923 -329.6923 -0.003849607 0.022238319 -0.034519797 0.00073265737 -329.6923 0 139800 -329.6923 -329.6923 0.00028174334 -0.0039378786 0.0019581723 0.0028249363 -329.6923 0 139900 -329.6923 -329.6923 -8.8309721e-05 4.595085e-05 6.952788e-05 -0.00038040789 -329.6923 0 140000 -329.6923 -329.6923 -7.7938532e-06 -8.3116079e-06 -7.6799625e-06 -7.3899893e-06 -329.6923 0 140088 -329.6923 -329.6923 9.9113843e-09 1.1249768e-08 3.5856576e-09 1.4898727e-08 -329.6923 0 Loop time of 1.37674 on 1 procs for 835 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 = -329.68995516 -329.692297669 -329.692297669 Force two-norm initial, final = 0.775601 3.10368e-11 Force max component initial, final = 0.747773 1.85099e-11 Final line search alpha, max atom move = 1 1.85099e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 86.22 Neigh | 0.035679 | 0.035679 | 0.035679 | 0.0 | 2.59 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 1.57 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.1314 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140088 -329.7441 -329.7441 -242.73871 51.135292 -31.142726 -748.2087 -329.7441 0 140100 -329.74722 -329.74722 188.66027 95.181088 422.34386 48.455851 -329.74722 0 140200 -329.74778 -329.74778 0.074378636 9.5118567 -6.7181002 -2.5706206 -329.74778 0 140300 -329.74779 -329.74779 -0.12756542 -0.23121353 -0.30523881 0.15375607 -329.74779 0 140400 -329.74779 -329.74779 0.0034289117 -0.044173137 -0.022912806 0.077372677 -329.74779 0 140500 -329.74779 -329.74779 -0.0021899257 -0.00091605696 -0.0014187384 -0.0042349818 -329.74779 0 140555 -329.74779 -329.74779 5.0060545e-05 0.00026618593 0.00016071793 -0.00027672222 -329.74779 0 Loop time of 0.380919 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744104315 -329.747792099 -329.747792099 Force two-norm initial, final = 0.962694 7.46769e-07 Force max component initial, final = 0.929328 3.43739e-07 Final line search alpha, max atom move = 1 3.43739e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3033 | 0.3033 | 0.3033 | 0.0 | 79.62 Neigh | 0.029908 | 0.029908 | 0.029908 | 0.0 | 7.85 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 3.28 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.03465 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140555 -329.80871 -329.80871 -297.24337 36.327005 -35.504665 -892.55244 -329.80871 0 140600 -329.81386 -329.81386 -3.1616757 2.9961474 -3.272725 -9.2084494 -329.81386 0 140700 -329.81406 -329.81406 -13.981014 -19.24877 -0.34566894 -22.348603 -329.81406 0 140800 -329.81407 -329.81407 0.73859356 1.6595334 0.58613411 -0.029886861 -329.81407 0 140900 -329.81407 -329.81407 -0.10933171 -0.25842316 -0.029797772 -0.039774211 -329.81407 0 141000 -329.81407 -329.81407 -6.0240619e-05 -0.00013254195 2.1852259e-05 -7.0032172e-05 -329.81407 0 141100 -329.81407 -329.81407 3.2514707e-06 -1.7844683e-06 -5.415799e-07 1.208046e-05 -329.81407 0 141200 -329.81407 -329.81407 4.1411037e-09 5.6136601e-09 1.1429307e-08 -4.6196559e-09 -329.81407 0 141268 -329.81407 -329.81407 1.2329076e-09 9.4582291e-10 1.2712645e-09 1.4816355e-09 -329.81407 0 Loop time of 0.689083 on 1 procs for 713 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808711996 -329.814072081 -329.814072081 Force two-norm initial, final = 1.14627 3.41988e-12 Force max component initial, final = 1.10835 1.84007e-12 Final line search alpha, max atom move = 1 1.84007e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55904 | 0.55904 | 0.55904 | 0.0 | 81.13 Neigh | 0.038564 | 0.038564 | 0.038564 | 0.0 | 5.60 Comm | 0.030055 | 0.030055 | 0.030055 | 0.0 | 4.36 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.06066 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141268 -329.88433 -329.88433 -350.49297 10.08854 -38.13391 -1023.4335 -329.88433 0 141300 -329.8912 -329.8912 -25.19581 -27.19058 -8.0093318 -40.387517 -329.8912 0 141400 -329.89155 -329.89155 19.376254 14.684994 22.432453 21.011316 -329.89155 0 141500 -329.89157 -329.89157 0.6877666 1.3122288 0.21993408 0.5311369 -329.89157 0 141600 -329.89158 -329.89158 -0.019171454 -0.12659583 -0.03544356 0.10452503 -329.89158 0 141700 -329.89158 -329.89158 0.016584132 0.014374024 0.019061258 0.016317113 -329.89158 0 141800 -329.89158 -329.89158 0.00025674191 0.0025907993 -0.0022885769 0.00046800327 -329.89158 0 141900 -329.89158 -329.89158 0.0001097121 0.00047553189 7.6189317e-06 -0.00015401451 -329.89158 0 142000 -329.89158 -329.89158 6.2890654e-08 4.0145796e-06 -2.9218403e-06 -9.0406738e-07 -329.89158 0 142100 -329.89158 -329.89158 2.3487332e-10 -5.1015425e-09 4.9326164e-09 8.7354601e-10 -329.89158 0 142200 -329.89158 -329.89158 8.0446983e-09 6.5436931e-09 1.3339484e-08 4.2509182e-09 -329.89158 0 142201 -329.89158 -329.89158 -2.4762878e-09 -2.5858961e-09 3.2967253e-09 -8.1396927e-09 -329.89158 0 Loop time of 1.15917 on 1 procs for 933 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884331066 -329.891575324 -329.891575324 Force two-norm initial, final = 1.31335 1.15356e-11 Force max component initial, final = 1.27051 1.01062e-11 Final line search alpha, max atom move = 1 1.01062e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88671 | 0.88671 | 0.88671 | 0.0 | 76.49 Neigh | 0.074333 | 0.074333 | 0.074333 | 0.0 | 6.41 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 5.76 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.08 Other | | 0.1302 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142201 -329.97103 -329.97103 -393.04703 -18.963494 -37.271323 -1122.9063 -329.97103 0 142300 -329.98006 -329.98006 -4.862671 -6.3208374 0.54071915 -8.8078948 -329.98006 0 142400 -329.98009 -329.98009 4.5982064 6.5480651 3.3370578 3.9094964 -329.98009 0 142500 -329.98009 -329.98009 -0.10475411 -0.3287725 0.28073634 -0.26622617 -329.98009 0 142600 -329.98009 -329.98009 0.091651952 0.11712087 0.064526469 0.093308516 -329.98009 0 142700 -329.98009 -329.98009 -0.00029817255 -0.0073373943 -0.0015542245 0.0079971011 -329.98009 0 142800 -329.98009 -329.98009 -0.0033617106 0.0037049679 -0.0020195514 -0.011770548 -329.98009 0 142900 -329.98009 -329.98009 0.015515123 0.016456065 0.0085304698 0.021558833 -329.98009 0 142944 -329.98009 -329.98009 0.0003133695 0.001252898 -0.0035617552 0.0032489658 -329.98009 0 Loop time of 0.670837 on 1 procs for 743 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971026577 -329.980090091 -329.980090091 Force two-norm initial, final = 1.44209 6.38788e-06 Force max component initial, final = 1.39353 4.41858e-06 Final line search alpha, max atom move = 1 4.41858e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53277 | 0.53277 | 0.53277 | 0.0 | 79.42 Neigh | 0.05614 | 0.05614 | 0.05614 | 0.0 | 8.37 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.09 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.12 Other | | 0.06027 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142944 -330.06727 -330.06727 -416.27122 -42.988472 -28.550687 -1177.2745 -330.06727 0 143000 -330.07749 -330.07749 12.27325 16.121871 -11.812867 32.510745 -330.07749 0 143100 -330.07774 -330.07774 1.645367 6.234377 7.7709797 -9.0692555 -330.07774 0 143200 -330.07775 -330.07775 0.046804223 0.61151165 -0.26776617 -0.20333282 -330.07775 0 143300 -330.07775 -330.07775 -0.076361565 0.028703038 0.12821302 -0.38600075 -330.07775 0 143400 -330.07775 -330.07775 -6.6675026e-05 0.00015070086 -0.00018357372 -0.00016715222 -330.07775 0 143500 -330.07775 -330.07775 -3.8317296e-05 -1.8934039e-05 -6.0617672e-05 -3.5400178e-05 -330.07775 0 143600 -330.07775 -330.07775 -3.6882313e-06 -2.1848073e-06 -6.9785994e-06 -1.9012873e-06 -330.07775 0 143700 -330.07775 -330.07775 -6.8032728e-10 5.7123308e-09 2.5515491e-12 -7.7558642e-09 -330.07775 0 143721 -330.07775 -330.07775 2.5584781e-10 -7.3236172e-10 1.6602924e-08 -1.5103019e-08 -330.07775 0 Loop time of 0.806311 on 1 procs for 777 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.06726618 -330.077753139 -330.077753139 Force two-norm initial, final = 1.51451 2.86077e-11 Force max component initial, final = 1.46047 2.05891e-11 Final line search alpha, max atom move = 1 2.05891e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6478 | 0.6478 | 0.6478 | 0.0 | 80.34 Neigh | 0.054426 | 0.054426 | 0.054426 | 0.0 | 6.75 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 2.85 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.11 Other | | 0.08009 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143721 -330.16927 -330.16927 -419.51294 -65.434723 -9.2309668 -1183.8731 -330.16927 0 143800 -330.18042 -330.18042 37.786418 46.590029 24.809777 41.959448 -330.18042 0 143900 -330.18055 -330.18055 -1.8729174 -5.4086736 -1.9123418 1.7022633 -330.18055 0 144000 -330.18055 -330.18055 -0.37173679 -1.1156214 -1.2616705 1.2620815 -330.18055 0 144100 -330.18055 -330.18055 0.63394961 1.0820472 0.24703379 0.57276787 -330.18055 0 144185 -330.18055 -330.18055 -0.012711136 -0.019629877 0.030922281 -0.049425812 -330.18055 0 Loop time of 0.40072 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.169267529 -330.180548399 -330.180548399 Force two-norm initial, final = 1.52645 8.00625e-05 Force max component initial, final = 1.4681 6.13065e-05 Final line search alpha, max atom move = 1 6.13065e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3141 | 0.3141 | 0.3141 | 0.0 | 78.38 Neigh | 0.036322 | 0.036322 | 0.036322 | 0.0 | 9.06 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 3.33 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.12 Other | | 0.03642 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144185 -330.2712 -330.2712 -403.39312 -92.995902 21.311455 -1138.4949 -330.2712 0 144200 -330.28128 -330.28128 -18.707753 -60.409452 -52.214514 56.500705 -330.28128 0 144300 -330.28236 -330.28236 10.18314 15.678223 9.9200666 4.95113 -330.28236 0 144400 -330.2824 -330.2824 -0.099472477 0.040181129 -0.038263005 -0.30033555 -330.2824 0 144500 -330.2824 -330.2824 0.062201289 -1.3045793 -0.75995711 2.2511403 -330.2824 0 144600 -330.2824 -330.2824 0.0021336326 0.025935528 -0.033863758 0.014329127 -330.2824 0 144700 -330.2824 -330.2824 0.0068395634 0.055664722 -0.057077915 0.021931883 -330.2824 0 144800 -330.2824 -330.2824 -0.013813359 -0.01548723 -0.010202678 -0.015750168 -330.2824 0 144900 -330.2824 -330.2824 8.4920234e-05 0.00023643323 0.0002775575 -0.00025923003 -330.2824 0 145000 -330.2824 -330.2824 2.3347033e-08 -8.3871486e-08 1.2760925e-07 2.6303336e-08 -330.2824 0 145045 -330.2824 -330.2824 1.3175732e-08 1.2580798e-08 1.3991496e-08 1.2954901e-08 -330.2824 0 Loop time of 1.13936 on 1 procs for 860 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 = -330.271195332 -330.2823996 -330.2823996 Force two-norm initial, final = 1.47296 4.28472e-11 Force max component initial, final = 1.41132 1.73375e-11 Final line search alpha, max atom move = 1 1.73375e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95338 | 0.95338 | 0.95338 | 0.0 | 83.68 Neigh | 0.065842 | 0.065842 | 0.065842 | 0.0 | 5.78 Comm | 0.050671 | 0.050671 | 0.050671 | 0.0 | 4.45 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.08 Other | | 0.06838 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145045 -330.36556 -330.36556 -365.1081 -128.44614 59.992819 -1026.871 -330.36556 0 145100 -330.37522 -330.37522 10.437585 -0.85446878 -2.024868 34.192092 -330.37522 0 145200 -330.3755 -330.3755 -7.4966843 2.1896734 -26.741831 2.062105 -330.3755 0 145300 -330.37551 -330.37551 -1.3494459 -0.71702254 -2.0864837 -1.2448314 -330.37551 0 145400 -330.37551 -330.37551 -0.15781511 -0.15428734 -0.16536219 -0.15379579 -330.37551 0 145500 -330.37551 -330.37551 0.0055818823 0.072080485 0.005799573 -0.061134411 -330.37551 0 145600 -330.37551 -330.37551 -0.0017747663 -0.003874237 -0.0016379042 0.00018784219 -330.37551 0 145700 -330.37551 -330.37551 0.0014835259 0.0012801919 0.0016363865 0.0015339994 -330.37551 0 145800 -330.37551 -330.37551 -1.7724866e-06 9.7123272e-06 -1.3497409e-05 -1.5323784e-06 -330.37551 0 145900 -330.37551 -330.37551 -5.1769854e-10 -5.8920914e-10 -3.5746751e-09 2.6107887e-09 -330.37551 0 145995 -330.37551 -330.37551 7.2025155e-10 -2.7633391e-10 7.0989519e-10 1.7271934e-09 -330.37551 0 Loop time of 1.23694 on 1 procs for 950 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 = -330.36555677 -330.375514515 -330.375514515 Force two-norm initial, final = 1.33784 4.29623e-12 Force max component initial, final = 1.27252 2.14101e-12 Final line search alpha, max atom move = 1 2.14101e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97392 | 0.97392 | 0.97392 | 0.0 | 78.74 Neigh | 0.047017 | 0.047017 | 0.047017 | 0.0 | 3.80 Comm | 0.049835 | 0.049835 | 0.049835 | 0.0 | 4.03 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.08 Other | | 0.165 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145995 -330.444 -330.444 -295.88887 -164.30671 101.63612 -824.99601 -330.444 0 146000 -330.4487 -330.4487 -174.11545 393.99907 -904.12563 -12.219797 -330.4487 0 146100 -330.45125 -330.45125 28.441874 44.629049 9.3325155 31.364057 -330.45125 0 146200 -330.45128 -330.45128 -0.29633287 0.89623635 -0.80242442 -0.98281053 -330.45128 0 146300 -330.45128 -330.45128 -0.67695653 -1.0389973 -1.3239593 0.33208704 -330.45128 0 146400 -330.45128 -330.45128 -0.63426689 -0.76179805 -0.62710315 -0.51389946 -330.45128 0 146500 -330.45128 -330.45128 -0.00092756943 0.003859468 0.00035500846 -0.0069971847 -330.45128 0 146600 -330.45128 -330.45128 -1.2380193e-05 3.2879685e-05 -0.00012480734 5.4787075e-05 -330.45128 0 146644 -330.45128 -330.45128 -1.4235502e-06 -6.7072929e-06 1.9890633e-06 4.4757903e-07 -330.45128 0 Loop time of 0.617093 on 1 procs for 649 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 = -330.443995384 -330.451282654 -330.451282654 Force two-norm initial, final = 1.09379 2.72722e-08 Force max component initial, final = 1.02205 8.30665e-09 Final line search alpha, max atom move = 1 8.30665e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51223 | 0.51223 | 0.51223 | 0.0 | 83.01 Neigh | 0.042631 | 0.042631 | 0.042631 | 0.0 | 6.91 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 2.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.04487 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146644 -330.499 -330.499 -183.57399 -177.8291 142.94211 -515.83498 -330.499 0 146700 -330.50232 -330.50232 -25.420205 -28.732233 -55.580031 8.0516489 -330.50232 0 146800 -330.50241 -330.50241 -0.12048821 -1.3942482 1.2114264 -0.17864282 -330.50241 0 146900 -330.50242 -330.50242 0.88369688 -0.36501414 1.7628711 1.2532337 -330.50242 0 147000 -330.50242 -330.50242 0.29450575 0.29207643 0.29644343 0.29499738 -330.50242 0 147100 -330.50242 -330.50242 -0.064332311 -0.037060998 -0.082892096 -0.07304384 -330.50242 0 147200 -330.50242 -330.50242 -0.0082276063 -0.033186965 -0.0046742168 0.013178363 -330.50242 0 147300 -330.50242 -330.50242 -0.084860321 -0.08548086 -0.039766828 -0.12933328 -330.50242 0 147400 -330.50242 -330.50242 -0.00055362626 0.00015003153 -0.00083809465 -0.00097281567 -330.50242 0 147500 -330.50242 -330.50242 2.1951854e-05 7.9834536e-05 1.08568e-05 -2.4835775e-05 -330.50242 0 147600 -330.50242 -330.50242 2.4942045e-06 5.5903732e-07 3.966843e-06 2.9567331e-06 -330.50242 0 147639 -330.50242 -330.50242 -6.2659497e-09 -5.2934802e-08 3.6205342e-09 3.0516419e-08 -330.50242 0 Loop time of 0.986072 on 1 procs for 995 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.499002002 -330.502416841 -330.502416841 Force two-norm initial, final = 0.726502 9.25901e-11 Force max component initial, final = 0.638882 6.55544e-11 Final line search alpha, max atom move = 1 6.55544e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79682 | 0.79682 | 0.79682 | 0.0 | 80.81 Neigh | 0.052415 | 0.052415 | 0.052415 | 0.0 | 5.32 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.36 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.10 Other | | 0.1125 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147639 -330.52662 -330.52662 -61.999529 -174.1357 178.81795 -190.68084 -330.52662 0 147700 -330.5272 -330.5272 1.5575704 1.8690543 3.2227269 -0.41907013 -330.5272 0 147800 -330.52722 -330.52722 -0.5079041 -0.0886367 -1.4229278 -0.012147825 -330.52722 0 147900 -330.52722 -330.52722 0.42435286 0.74894344 0.15040115 0.373714 -330.52722 0 148000 -330.52722 -330.52722 -0.098312969 -0.25978387 0.59372322 -0.62887825 -330.52722 0 148100 -330.52722 -330.52722 -0.028827853 -0.13973527 0.013176532 0.040075183 -330.52722 0 148200 -330.52722 -330.52722 -0.027740965 -0.034266167 -0.018406222 -0.030550505 -330.52722 0 148264 -330.52722 -330.52722 -0.033941797 -0.056361664 0.012548765 -0.058012492 -330.52722 0 Loop time of 0.470871 on 1 procs for 625 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526619084 -330.527223171 -330.527223171 Force two-norm initial, final = 0.397164 0.000106643 Force max component initial, final = 0.236124 7.18448e-05 Final line search alpha, max atom move = 1 7.18448e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39041 | 0.39041 | 0.39041 | 0.0 | 82.91 Neigh | 0.021579 | 0.021579 | 0.021579 | 0.0 | 4.58 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 3.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.12 Other | | 0.04341 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148264 -330.52878 -330.52878 10.125713 -195.24231 206.79287 18.826586 -330.52878 0 148300 -330.52888 -330.52888 1.3848104 1.592179 1.4228847 1.1393676 -330.52888 0 148400 -330.52888 -330.52888 0.5949497 0.21526508 0.50681603 1.062768 -330.52888 0 148500 -330.52888 -330.52888 0.14764684 0.40401738 -0.071846577 0.11076971 -330.52888 0 148600 -330.52888 -330.52888 0.14848413 0.32352674 -0.17043932 0.29236497 -330.52888 0 148700 -330.52888 -330.52888 -0.019756312 -0.024723829 -0.026571868 -0.0079732394 -330.52888 0 148777 -330.52888 -330.52888 -0.00060384992 -0.0055964435 -0.0089141892 0.012699083 -330.52888 0 Loop time of 0.650152 on 1 procs for 513 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528775807 -330.528880622 -330.528880622 Force two-norm initial, final = 0.353615 2.08637e-05 Force max component initial, final = 0.25606 1.57245e-05 Final line search alpha, max atom move = 1 1.57245e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55422 | 0.55422 | 0.55422 | 0.0 | 85.24 Neigh | 0.0071275 | 0.0071275 | 0.0071275 | 0.0 | 1.10 Comm | 0.011336 | 0.011336 | 0.011336 | 0.0 | 1.74 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.08 Other | | 0.07687 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 148777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148777 -330.50476 -330.50476 89.99991 20.664491 -0.93287074 250.26811 -330.50476 0 148800 -330.50538 -330.50538 -19.553278 10.767174 -25.371024 -44.055984 -330.50538 0 148900 -330.50542 -330.50542 0.10127252 0.30643847 -0.80488042 0.80225952 -330.50542 0 149000 -330.50542 -330.50542 0.037853265 0.055718111 0.041837523 0.01600416 -330.50542 0 149100 -330.50542 -330.50542 0.0013272814 0.001595108 0.00016924133 0.0022174948 -330.50542 0 149200 -330.50542 -330.50542 1.9315563e-07 -2.1345618e-06 -1.320434e-06 4.0344627e-06 -330.50542 0 149300 -330.50542 -330.50542 5.8475247e-08 1.5230284e-08 1.2424541e-07 3.5950044e-08 -330.50542 0 149329 -330.50542 -330.50542 -1.4018634e-08 -1.6951536e-08 -1.0223317e-08 -1.4881049e-08 -330.50542 0 Loop time of 0.427196 on 1 procs for 552 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504756052 -330.505417287 -330.505417287 Force two-norm initial, final = 0.326179 3.34401e-11 Force max component initial, final = 0.309895 2.09923e-11 Final line search alpha, max atom move = 1 2.09923e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35445 | 0.35445 | 0.35445 | 0.0 | 82.97 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 4.42 Comm | 0.013393 | 0.013393 | 0.013393 | 0.0 | 3.14 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03984 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149329 -330.48136 -330.48136 137.04554 -193.36485 248.42495 356.07651 -330.48136 0 149400 -330.48257 -330.48257 -8.2786767 -15.125448 -9.8504981 0.13991588 -330.48257 0 149500 -330.48258 -330.48258 0.64423458 1.842899 0.28244038 -0.19263561 -330.48258 0 149600 -330.48258 -330.48258 -1.076766 -0.90975152 -1.2899526 -1.0305939 -330.48258 0 149700 -330.48258 -330.48258 1.0056834 1.1542253 -0.23295393 2.0957788 -330.48258 0 149800 -330.48258 -330.48258 0.095690076 0.18426999 0.216635 -0.11383476 -330.48258 0 149900 -330.48258 -330.48258 0.052954719 -0.017621705 0.10507349 0.071412373 -330.48258 0 150000 -330.48258 -330.48258 0.069850167 0.090502046 -0.021809185 0.14085764 -330.48258 0 150100 -330.48258 -330.48258 4.6061529e-05 0.00010927569 6.7562513e-05 -3.8653622e-05 -330.48258 0 150200 -330.48258 -330.48258 4.918877e-07 1.481041e-06 8.3154949e-07 -8.3692742e-07 -330.48258 0 150300 -330.48258 -330.48258 1.8021536e-08 -1.2145542e-08 6.4408942e-08 1.801208e-09 -330.48258 0 150358 -330.48258 -330.48258 -1.3037948e-08 -4.3104217e-09 -2.0804098e-09 -3.2723013e-08 -330.48258 0 Loop time of 0.955468 on 1 procs for 1029 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.481356165 -330.482581836 -330.482581836 Force two-norm initial, final = 0.603911 4.13128e-11 Force max component initial, final = 0.440943 4.05178e-11 Final line search alpha, max atom move = 1 4.05178e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82174 | 0.82174 | 0.82174 | 0.0 | 86.00 Neigh | 0.012938 | 0.012938 | 0.012938 | 0.0 | 1.35 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.38 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Other | | 0.09691 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 150358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150358 -330.44505 -330.44505 173.23159 -198.79955 248.77781 469.7165 -330.44505 0 150400 -330.44692 -330.44692 13.48037 0.6251983 26.139123 13.676789 -330.44692 0 150500 -330.44699 -330.44699 -0.94294201 2.763245 -1.6662399 -3.9258311 -330.44699 0 150600 -330.44699 -330.44699 -0.066302183 0.011604773 -0.15908316 -0.051428161 -330.44699 0 150700 -330.44699 -330.44699 0.0013263165 0.025131813 -0.016249081 -0.0049037827 -330.44699 0 150800 -330.44699 -330.44699 -9.910439e-06 -1.4599954e-05 -5.1960597e-06 -9.935303e-06 -330.44699 0 150815 -330.44699 -330.44699 5.7587968e-08 -2.6975202e-06 2.9859196e-06 -1.1563556e-07 -330.44699 0 Loop time of 0.72564 on 1 procs for 457 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445049727 -330.446989575 -330.446989575 Force two-norm initial, final = 0.72483 5.25036e-09 Force max component initial, final = 0.581723 3.69764e-09 Final line search alpha, max atom move = 1 3.69764e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56779 | 0.56779 | 0.56779 | 0.0 | 78.25 Neigh | 0.074032 | 0.074032 | 0.074032 | 0.0 | 10.20 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 4.93 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.0475 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 150815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150815 -330.40303 -330.40303 178.75052 -188.60598 227.41833 497.43921 -330.40303 0 150900 -330.4051 -330.4051 -2.4081897 -0.67071491 -4.742545 -1.8113091 -330.4051 0 151000 -330.40511 -330.40511 0.16223378 0.36003021 0.098278504 0.02839263 -330.40511 0 151100 -330.40511 -330.40511 0.099045415 -0.0077966069 0.19639572 0.10853714 -330.40511 0 151200 -330.40511 -330.40511 0.30567745 0.45411099 0.51424079 -0.051319435 -330.40511 0 151300 -330.40511 -330.40511 -0.0027465079 -0.0032969613 -0.0066016254 0.0016590631 -330.40511 0 151400 -330.40511 -330.40511 -0.0003417772 -0.00024599553 -0.00053905431 -0.00024028178 -330.40511 0 151500 -330.40511 -330.40511 1.8200518e-05 -4.4211091e-05 4.7563269e-05 5.1249377e-05 -330.40511 0 151600 -330.40511 -330.40511 7.2708958e-10 -9.0943749e-09 5.8989738e-09 5.3766699e-09 -330.40511 0 151609 -330.40511 -330.40511 1.281245e-08 1.0295339e-08 1.6899023e-08 1.1242987e-08 -330.40511 0 Loop time of 1.27431 on 1 procs for 794 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 = -330.403032782 -330.405110011 -330.405110011 Force two-norm initial, final = 0.740595 3.05804e-11 Force max component initial, final = 0.616127 2.09304e-11 Final line search alpha, max atom move = 1 2.09304e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99007 | 0.99007 | 0.99007 | 0.0 | 77.69 Neigh | 0.040715 | 0.040715 | 0.040715 | 0.0 | 3.20 Comm | 0.054868 | 0.054868 | 0.054868 | 0.0 | 4.31 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.1877 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151609 -330.36069 -330.36069 168.71639 -156.66626 194.68372 468.13172 -330.36069 0 151700 -330.36247 -330.36247 1.1005466 -2.1140214 0.29905999 5.1166012 -330.36247 0 151800 -330.36249 -330.36249 1.353265 3.5964411 -2.2572704 2.7206245 -330.36249 0 151900 -330.36249 -330.36249 -0.057550392 0.20886888 -0.26139308 -0.12012697 -330.36249 0 152000 -330.36249 -330.36249 -0.062149028 -0.043195562 -0.079254283 -0.063997239 -330.36249 0 152100 -330.36249 -330.36249 -0.0020420404 -0.0011626512 -0.0022101121 -0.0027533578 -330.36249 0 152200 -330.36249 -330.36249 -0.00015787759 0.00070631475 -0.0010266186 -0.00015332891 -330.36249 0 152300 -330.36249 -330.36249 1.0291541e-07 7.2651127e-07 -1.1311062e-06 7.1334114e-07 -330.36249 0 152400 -330.36249 -330.36249 1.2481421e-07 2.0164385e-07 8.6048419e-08 8.6750356e-08 -330.36249 0 152415 -330.36249 -330.36249 -1.1098816e-09 -3.4223375e-10 -4.9626891e-09 1.9752779e-09 -330.36249 0 Loop time of 0.863311 on 1 procs for 806 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 = -330.360693083 -330.362487166 -330.362487166 Force two-norm initial, final = 0.680363 9.12198e-12 Force max component initial, final = 0.579895 6.14754e-12 Final line search alpha, max atom move = 1 6.14754e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72018 | 0.72018 | 0.72018 | 0.0 | 83.42 Neigh | 0.044975 | 0.044975 | 0.044975 | 0.0 | 5.21 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 2.62 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.07441 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152415 -330.32237 -330.32237 152.62712 -99.845899 156.62228 401.10497 -330.32237 0 152500 -330.32367 -330.32367 -0.69009832 -0.89881324 -1.4207008 0.24921909 -330.32367 0 152600 -330.32368 -330.32368 0.75426003 -0.021303081 0.45878342 1.8252998 -330.32368 0 152700 -330.32368 -330.32368 0.63398866 -0.073001098 0.35098251 1.6239846 -330.32368 0 152800 -330.32368 -330.32368 0.039311525 0.12934065 0.064875967 -0.07628204 -330.32368 0 152900 -330.32368 -330.32368 0.0010533662 -0.0012168307 0.0031980661 0.0011788631 -330.32368 0 152943 -330.32368 -330.32368 -0.0055230439 0.0060433995 -0.011536282 -0.01107625 -330.32368 0 Loop time of 0.904192 on 1 procs for 528 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322371786 -330.323679463 -330.323679463 Force two-norm initial, final = 0.567987 2.13084e-05 Force max component initial, final = 0.496922 1.42927e-05 Final line search alpha, max atom move = 1 1.42927e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81374 | 0.81374 | 0.81374 | 0.0 | 90.00 Neigh | 0.015843 | 0.015843 | 0.015843 | 0.0 | 1.75 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 1.54 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.05998 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 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 : 152943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152943 -330.29156 -330.29156 130.36536 -31.818199 115.12753 307.78676 -330.29156 0 153000 -330.29233 -330.29233 -6.8773253 -6.6241828 -3.6161493 -10.391644 -330.29233 0 153100 -330.29234 -330.29234 -0.59232932 -0.73985731 -1.0173413 -0.019789383 -330.29234 0 153200 -330.29234 -330.29234 -0.28055587 0.86716923 -1.0176929 -0.69114391 -330.29234 0 153300 -330.29234 -330.29234 -0.013059833 -0.01440307 -0.01088153 -0.0138949 -330.29234 0 153400 -330.29234 -330.29234 2.0265011e-06 5.4562407e-05 -1.4218112e-05 -3.4264792e-05 -330.29234 0 153500 -330.29234 -330.29234 9.5990205e-08 -9.4801401e-07 9.3718786e-07 2.9879676e-07 -330.29234 0 153600 -330.29234 -330.29234 -1.3956362e-08 -2.9014494e-09 -2.3533415e-08 -1.5434221e-08 -330.29234 0 153611 -330.29234 -330.29234 -2.6088682e-09 -6.9039505e-09 -5.2152407e-09 4.2925868e-09 -330.29234 0 Loop time of 1.09722 on 1 procs for 668 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29156135 -330.292343881 -330.292343881 Force two-norm initial, final = 0.42549 1.25639e-11 Force max component initial, final = 0.381352 8.55543e-12 Final line search alpha, max atom move = 1 8.55543e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88228 | 0.88228 | 0.88228 | 0.0 | 80.41 Neigh | 0.046128 | 0.046128 | 0.046128 | 0.0 | 4.20 Comm | 0.063068 | 0.063068 | 0.063068 | 0.0 | 5.75 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.1048 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 153611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153611 -330.27068 -330.27068 91.330625 12.681469 69.480325 191.83008 -330.27068 0 153700 -330.27101 -330.27101 1.6513368 1.8529703 1.2410016 1.8600384 -330.27101 0 153800 -330.27101 -330.27101 -0.13448967 -0.40353248 0.30367721 -0.30361375 -330.27101 0 153900 -330.27101 -330.27101 -0.086196808 -0.45947842 0.52277106 -0.32188306 -330.27101 0 154000 -330.27101 -330.27101 0.15632088 0.35150145 0.015305198 0.10215599 -330.27101 0 154015 -330.27101 -330.27101 -0.023600803 -0.01981086 -0.022324395 -0.028667153 -330.27101 0 Loop time of 0.532774 on 1 procs for 404 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 = -330.270683582 -330.271009864 -330.271009864 Force two-norm initial, final = 0.264431 6.23742e-05 Force max component initial, final = 0.237704 3.55224e-05 Final line search alpha, max atom move = 1 3.55224e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44261 | 0.44261 | 0.44261 | 0.0 | 83.08 Neigh | 0.012998 | 0.012998 | 0.012998 | 0.0 | 2.44 Comm | 0.011725 | 0.011725 | 0.011725 | 0.0 | 2.20 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.06488 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 154015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154015 -330.26087 -330.26087 29.147564 9.8341545 20.007077 57.601459 -330.26087 0 154100 -330.26092 -330.26092 -0.45926947 -0.12954474 -0.59000316 -0.6582605 -330.26092 0 154200 -330.26092 -330.26092 -0.44932086 -0.64171956 -0.37248502 -0.333758 -330.26092 0 154300 -330.26092 -330.26092 -0.22916398 -0.039837567 0.083811245 -0.73146562 -330.26092 0 154400 -330.26092 -330.26092 0.0038160846 -0.007206905 0.00034813022 0.018307029 -330.26092 0 154500 -330.26092 -330.26092 -0.005112125 -0.0060428876 -0.0042553276 -0.0050381597 -330.26092 0 154600 -330.26092 -330.26092 -8.1352462e-07 5.6857252e-05 2.2031872e-05 -8.1329698e-05 -330.26092 0 154700 -330.26092 -330.26092 7.051961e-05 5.8363455e-05 5.8436712e-05 9.4758663e-05 -330.26092 0 154800 -330.26092 -330.26092 7.0482377e-08 6.8259764e-08 8.0070456e-08 6.311691e-08 -330.26092 0 154849 -330.26092 -330.26092 4.8881624e-09 2.8268661e-09 5.0347518e-09 6.8028694e-09 -330.26092 0 Loop time of 1.56099 on 1 procs for 834 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260868845 -330.260917999 -330.260917999 Force two-norm initial, final = 0.0822444 1.41823e-11 Force max component initial, final = 0.0713812 8.43032e-12 Final line search alpha, max atom move = 1 8.43032e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 84.58 Neigh | 0.033973 | 0.033973 | 0.033973 | 0.0 | 2.18 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 1.48 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.07 Other | | 0.1823 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 154849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154849 -330.26237 -330.26237 -44.554264 -20.623426 -30.380121 -82.659245 -330.26237 0 154900 -330.26242 -330.26242 1.2153242 3.018611 -2.6908312 3.3181926 -330.26242 0 155000 -330.26242 -330.26242 0.20535761 1.9254438 -2.4965952 1.1872242 -330.26242 0 155100 -330.26242 -330.26242 -0.08377369 0.7258609 0.1935682 -1.1707502 -330.26242 0 155200 -330.26242 -330.26242 0.036046476 -0.0013767774 0.014873117 0.09464309 -330.26242 0 155300 -330.26242 -330.26242 -0.019580875 -0.017379045 -0.0014042845 -0.039959296 -330.26242 0 155400 -330.26242 -330.26242 -1.6987724e-05 -0.0001163993 -5.3729489e-05 0.00011916562 -330.26242 0 155500 -330.26242 -330.26242 8.2538412e-06 8.4790824e-06 -1.7420919e-05 3.370336e-05 -330.26242 0 155600 -330.26242 -330.26242 1.0672553e-06 9.9829096e-07 2.0616746e-06 1.4180037e-07 -330.26242 0 155684 -330.26242 -330.26242 7.4222067e-09 5.1380007e-09 -4.6338194e-09 2.1762439e-08 -330.26242 0 Loop time of 1.29304 on 1 procs for 835 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262366882 -330.26241937 -330.26241937 Force two-norm initial, final = 0.115454 2.89778e-11 Force max component initial, final = 0.102436 2.69691e-11 Final line search alpha, max atom move = 1 2.69691e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 86.57 Neigh | 0.0099385 | 0.0099385 | 0.0099385 | 0.0 | 0.77 Comm | 0.061508 | 0.061508 | 0.061508 | 0.0 | 4.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.1012 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 155684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155684 -330.27504 -330.27504 -107.418 -30.978442 -78.134498 -213.14107 -330.27504 0 155700 -330.27534 -330.27534 12.833912 16.832529 5.9493832 15.719825 -330.27534 0 155800 -330.27538 -330.27538 -1.0945094 -1.6011733 -0.83342142 -0.84893341 -330.27538 0 155900 -330.27538 -330.27538 -1.030795 -0.3962451 -1.1168864 -1.5792535 -330.27538 0 156000 -330.27538 -330.27538 -0.26746769 -0.42860871 -0.035111799 -0.33868256 -330.27538 0 156100 -330.27538 -330.27538 0.050938024 0.05281241 0.057230885 0.042770777 -330.27538 0 156200 -330.27538 -330.27538 0.14101279 0.07723677 0.29018261 0.055618983 -330.27538 0 156300 -330.27538 -330.27538 0.07745783 0.16856531 -0.091341526 0.15514971 -330.27538 0 156400 -330.27538 -330.27538 0.0059986835 0.0073506542 0.0074708793 0.003174517 -330.27538 0 156500 -330.27538 -330.27538 0.0003621521 0.00026800515 0.00029341235 0.00052503881 -330.27538 0 156600 -330.27538 -330.27538 4.4136267e-07 2.8695245e-06 3.5233986e-06 -5.0688351e-06 -330.27538 0 156637 -330.27538 -330.27538 -1.6339571e-08 4.8334823e-09 3.9466324e-09 -5.7798828e-08 -330.27538 0 Loop time of 0.876729 on 1 procs for 953 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275039881 -330.275377524 -330.275377524 Force two-norm initial, final = 0.292885 2.04625e-10 Force max component initial, final = 0.264126 7.16248e-11 Final line search alpha, max atom move = 1 7.16248e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76071 | 0.76071 | 0.76071 | 0.0 | 86.77 Neigh | 0.014022 | 0.014022 | 0.014022 | 0.0 | 1.60 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.68 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.11 Other | | 0.07733 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 156637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156637 -330.29809 -330.29809 -147.29059 3.4948625 -120.85859 -324.50806 -330.29809 0 156700 -330.29887 -330.29887 -9.4216317 11.878595 -13.03256 -27.11093 -330.29887 0 156800 -330.2989 -330.2989 1.4346183 1.3512397 1.3838489 1.5687663 -330.2989 0 156900 -330.2989 -330.2989 0.51251379 0.51657825 0.39711017 0.62385294 -330.2989 0 157000 -330.2989 -330.2989 -0.034535119 -0.08594349 -0.038374758 0.020712891 -330.2989 0 157100 -330.2989 -330.2989 -0.067766539 -0.089260829 -0.077064247 -0.036974541 -330.2989 0 157200 -330.2989 -330.2989 -0.010412523 -0.024280734 -0.060768619 0.053811785 -330.2989 0 157300 -330.2989 -330.2989 -0.01877749 0.0033646045 -0.074167147 0.014470072 -330.2989 0 157303 -330.2989 -330.2989 0.018271591 0.049866187 0.023681652 -0.018733066 -330.2989 0 Loop time of 0.752308 on 1 procs for 666 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 = -330.298092362 -330.298901554 -330.298901554 Force two-norm initial, final = 0.443204 7.65846e-05 Force max component initial, final = 0.402097 6.17787e-05 Final line search alpha, max atom move = 1 6.17787e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57252 | 0.57252 | 0.57252 | 0.0 | 76.10 Neigh | 0.06742 | 0.06742 | 0.06742 | 0.0 | 8.96 Comm | 0.050725 | 0.050725 | 0.050725 | 0.0 | 6.74 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.06082 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157303 -330.32961 -330.32961 -170.33656 64.183501 -158.66028 -416.5329 -330.32961 0 157400 -330.33098 -330.33098 4.1021536 -2.3104083 10.664567 3.9523025 -330.33098 0 157500 -330.33098 -330.33098 0.089592554 -0.24856479 0.94463425 -0.42729181 -330.33098 0 157600 -330.33098 -330.33098 0.050307467 -0.043307815 0.063140895 0.13108932 -330.33098 0 157700 -330.33098 -330.33098 -0.0078573228 0.0069925144 -0.0071400522 -0.023424431 -330.33098 0 157800 -330.33098 -330.33098 0.001465136 -0.0019820946 0.0019734627 0.0044040398 -330.33098 0 157817 -330.33098 -330.33098 -4.0764782e-05 0.0026672461 -0.00078493648 -0.002004604 -330.33098 0 Loop time of 0.460215 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 = -330.329609177 -330.33098194 -330.33098194 Force two-norm initial, final = 0.575772 5.56929e-06 Force max component initial, final = 0.516062 3.30368e-06 Final line search alpha, max atom move = 1 3.30368e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 82.27 Neigh | 0.023458 | 0.023458 | 0.023458 | 0.0 | 5.10 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 3.14 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.13 Other | | 0.04298 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157817 -330.3667 -330.3667 -188.03834 117.56473 -193.1934 -488.48634 -330.3667 0 157900 -330.36862 -330.36862 8.2422493 1.6067751 11.527005 11.592968 -330.36862 0 158000 -330.36864 -330.36864 -0.27444259 -1.6057975 0.94092833 -0.15845863 -330.36864 0 158100 -330.36864 -330.36864 0.38360889 0.11541698 0.72818277 0.30722693 -330.36864 0 158200 -330.36864 -330.36864 -0.13207549 -0.14476313 -0.13358189 -0.11788143 -330.36864 0 158300 -330.36864 -330.36864 0.038090851 0.026021033 0.047454081 0.040797438 -330.36864 0 158400 -330.36864 -330.36864 -0.00011724993 -0.0026556158 0.0009012012 0.0014026648 -330.36864 0 158500 -330.36864 -330.36864 -0.00095413201 -0.0010700146 -0.00074629496 -0.0010460864 -330.36864 0 158600 -330.36864 -330.36864 6.6093321e-07 -9.8974697e-07 1.9886501e-06 9.8389652e-07 -330.36864 0 158700 -330.36864 -330.36864 1.9287872e-08 3.5965443e-08 7.8237113e-09 1.4074462e-08 -330.36864 0 158711 -330.36864 -330.36864 1.5863725e-08 1.957006e-08 3.1656455e-08 -3.6353412e-09 -330.36864 0 Loop time of 1.27237 on 1 procs for 894 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366701169 -330.368644274 -330.368644274 Force two-norm initial, final = 0.687052 4.64315e-11 Force max component initial, final = 0.605124 3.92124e-11 Final line search alpha, max atom move = 1 3.92124e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 85.72 Neigh | 0.044996 | 0.044996 | 0.044996 | 0.0 | 3.54 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 1.63 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.07 Other | | 0.1149 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158711 -330.40573 -330.40573 -200.20375 150.58938 -223.9094 -527.29123 -330.40573 0 158800 -330.40805 -330.40805 -2.8844812 -20.371647 -1.5210621 13.239265 -330.40805 0 158900 -330.40808 -330.40808 1.0609585 1.1141923 1.1266703 0.94201291 -330.40808 0 159000 -330.40808 -330.40808 0.095296056 -0.081994301 0.29384587 0.074036603 -330.40808 0 159100 -330.40808 -330.40808 0.049759159 0.22121115 0.075418787 -0.14735246 -330.40808 0 159200 -330.40808 -330.40808 0.01002503 0.0074678908 0.010957613 0.011649585 -330.40808 0 159300 -330.40808 -330.40808 0.00017337506 -0.00041713916 -0.00037259604 0.0013098604 -330.40808 0 159400 -330.40808 -330.40808 2.331959e-05 2.5043449e-05 1.6893796e-05 2.8021526e-05 -330.40808 0 159500 -330.40808 -330.40808 4.3426677e-10 6.9510102e-10 -2.5025295e-09 3.1102288e-09 -330.40808 0 159523 -330.40808 -330.40808 6.9642789e-08 6.9527831e-08 6.2670798e-08 7.6729739e-08 -330.40808 0 Loop time of 0.831881 on 1 procs for 812 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 = -330.405728013 -330.408076969 -330.408076969 Force two-norm initial, final = 0.754807 1.55298e-10 Force max component initial, final = 0.653095 9.50519e-11 Final line search alpha, max atom move = 1 9.50519e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65725 | 0.65725 | 0.65725 | 0.0 | 79.01 Neigh | 0.084472 | 0.084472 | 0.084472 | 0.0 | 10.15 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.34 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.09 Other | | 0.06979 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159523 -330.44188 -330.44188 -194.24053 170.23294 -246.51374 -506.4408 -330.44188 0 159600 -330.44415 -330.44415 5.3361721 2.0786388 0.060807118 13.86907 -330.44415 0 159700 -330.44419 -330.44419 -2.4373588 -8.0096256 0.31603311 0.38151596 -330.44419 0 159800 -330.44419 -330.44419 -0.99980103 -1.6813978 -1.0013198 -0.31668541 -330.44419 0 159900 -330.44419 -330.44419 -0.21034519 -0.21490068 -0.23727973 -0.17885517 -330.44419 0 160000 -330.44419 -330.44419 7.1845983e-05 0.00039486219 6.1725425e-05 -0.00024104966 -330.44419 0 160027 -330.44419 -330.44419 0.00053715015 0.00064475502 0.0003261681 0.00064052733 -330.44419 0 Loop time of 0.577507 on 1 procs for 504 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 = -330.44187944 -330.444185971 -330.444185971 Force two-norm initial, final = 0.748572 1.33698e-06 Force max component initial, final = 0.627165 7.98048e-07 Final line search alpha, max atom move = 1 7.98048e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45879 | 0.45879 | 0.45879 | 0.0 | 79.44 Neigh | 0.057815 | 0.057815 | 0.057815 | 0.0 | 10.01 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 2.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.04785 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160027 -330.46853 -330.46853 -154.44805 184.85085 -253.49424 -394.70075 -330.46853 0 160100 -330.47009 -330.47009 -5.7001637 -8.5449323 0.46408738 -9.0196463 -330.47009 0 160200 -330.47013 -330.47013 -0.073182248 -0.50446822 0.12274935 0.16217213 -330.47013 0 160300 -330.47013 -330.47013 -0.40396495 -0.763391 -0.0079077488 -0.4405961 -330.47013 0 160400 -330.47013 -330.47013 -0.058886842 -0.43833131 -0.22903333 0.4907041 -330.47013 0 160500 -330.47013 -330.47013 -0.003882317 0.0031338187 -0.0058623892 -0.0089183805 -330.47013 0 160600 -330.47013 -330.47013 -6.706065e-05 -2.4390962e-05 0.00015215018 -0.00032894116 -330.47013 0 160656 -330.47013 -330.47013 -1.8449221e-06 1.4893509e-05 -2.1267688e-05 8.394131e-07 -330.47013 0 Loop time of 0.751803 on 1 procs for 629 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.468529596 -330.470126504 -330.470126504 Force two-norm initial, final = 0.639334 5.12165e-08 Force max component initial, final = 0.488707 2.63353e-08 Final line search alpha, max atom move = 1 2.63353e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65329 | 0.65329 | 0.65329 | 0.0 | 86.90 Neigh | 0.038739 | 0.038739 | 0.038739 | 0.0 | 5.15 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 2.12 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.0431 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160656 -330.4777 -330.4777 -68.511296 197.49046 -235.50427 -167.52008 -330.4777 0 160700 -330.47815 -330.47815 -16.678279 -22.333669 -8.7863207 -18.914849 -330.47815 0 160800 -330.47818 -330.47818 4.8728004 12.45177 3.1277995 -0.96116769 -330.47818 0 160900 -330.47818 -330.47818 1.019143 2.0332719 1.7022423 -0.67808525 -330.47818 0 161000 -330.47818 -330.47818 -0.82496418 -0.31368295 -1.5258079 -0.6354017 -330.47818 0 161100 -330.47818 -330.47818 -0.38639645 -0.31024584 -0.058490257 -0.79045324 -330.47818 0 161200 -330.47818 -330.47818 0.079745887 0.01365415 0.081220884 0.14436263 -330.47818 0 161300 -330.47818 -330.47818 -0.076513956 -0.16245367 -0.17723716 0.11014896 -330.47818 0 161400 -330.47818 -330.47818 0.0046943498 0.06623959 0.064570346 -0.11672689 -330.47818 0 161500 -330.47818 -330.47818 0.00035386437 0.00043327441 0.00042536468 0.00020295401 -330.47818 0 161513 -330.47818 -330.47818 -1.8022612e-06 2.1053831e-05 -2.6509363e-05 4.8747568e-08 -330.47818 0 Loop time of 0.985369 on 1 procs for 857 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.477698643 -330.478184743 -330.478184743 Force two-norm initial, final = 0.438916 5.34204e-08 Force max component initial, final = 0.291555 3.28255e-08 Final line search alpha, max atom move = 1 3.28255e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83772 | 0.83772 | 0.83772 | 0.0 | 85.02 Neigh | 0.043538 | 0.043538 | 0.043538 | 0.0 | 4.42 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 2.36 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.09 Other | | 0.07972 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161513 -330.46238 -330.46238 74.025724 224.04435 -194.98135 193.01417 -330.46238 0 161600 -330.46289 -330.46289 -0.36319937 -0.96247626 1.5091647 -1.6362866 -330.46289 0 161700 -330.4629 -330.4629 -0.17005683 -0.13889988 -0.097334643 -0.27393596 -330.4629 0 161800 -330.4629 -330.4629 -0.10142061 -0.31720342 0.10990529 -0.096963692 -330.4629 0 161900 -330.4629 -330.4629 0.0018469007 -0.0023939212 0.0047685212 0.0031661021 -330.4629 0 162000 -330.4629 -330.4629 -0.00063657264 -0.0011901434 -0.0009370931 0.00021751857 -330.4629 0 162100 -330.4629 -330.4629 -1.3263923e-06 -1.0829812e-06 6.9217463e-06 -9.817942e-06 -330.4629 0 162200 -330.4629 -330.4629 2.5102906e-09 1.2496314e-08 1.3250963e-09 -6.2905389e-09 -330.4629 0 162300 -330.4629 -330.4629 -2.2806737e-08 -3.158387e-08 1.3128798e-08 -4.9965139e-08 -330.4629 0 162330 -330.4629 -330.4629 -2.5383452e-09 -1.6498238e-09 -3.8587118e-09 -2.1064999e-09 -330.4629 0 Loop time of 0.887377 on 1 procs for 817 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 = -330.462382365 -330.462903049 -330.462903049 Force two-norm initial, final = 0.444927 8.26607e-12 Force max component initial, final = 0.277349 4.77853e-12 Final line search alpha, max atom move = 1 4.77853e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75634 | 0.75634 | 0.75634 | 0.0 | 85.23 Neigh | 0.022476 | 0.022476 | 0.022476 | 0.0 | 2.53 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 2.46 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.08569 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 50 Dangerous builds = 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 : 162330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162330 -330.41708 -330.41708 295.03833 296.69682 -153.05891 741.47709 -330.41708 0 162400 -330.42129 -330.42129 18.588047 -21.300262 32.484736 44.579669 -330.42129 0 162500 -330.42139 -330.42139 0.97206751 9.0351558 1.1998165 -7.3187698 -330.42139 0 162600 -330.4214 -330.4214 0.36062138 0.69428239 -1.0895862 1.4771679 -330.4214 0 162700 -330.4214 -330.4214 -0.57792845 -0.87071218 -0.74359773 -0.11947543 -330.4214 0 162800 -330.4214 -330.4214 -0.013977165 -0.018135081 -0.0096009373 -0.014195477 -330.4214 0 162900 -330.4214 -330.4214 -0.025663956 -0.032756621 -0.030192638 -0.01404261 -330.4214 0 163000 -330.4214 -330.4214 -0.015939145 0.00035639443 -0.052802454 0.0046286237 -330.4214 0 163100 -330.4214 -330.4214 0.0026597292 0.0025151692 0.0026955818 0.0027684365 -330.4214 0 163200 -330.4214 -330.4214 -8.3558404e-07 -4.4511399e-07 -1.2283938e-06 -8.3324436e-07 -330.4214 0 163250 -330.4214 -330.4214 -3.7821319e-11 -2.025781e-09 -2.4051131e-11 1.9363682e-09 -330.4214 0 Loop time of 1.46707 on 1 procs for 920 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 = -330.417077899 -330.421398947 -330.421398947 Force two-norm initial, final = 1.03942 4.54023e-12 Force max component initial, final = 0.917947 2.50823e-12 Final line search alpha, max atom move = 1 2.50823e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 79.57 Neigh | 0.087153 | 0.087153 | 0.087153 | 0.0 | 5.94 Comm | 0.051148 | 0.051148 | 0.051148 | 0.0 | 3.49 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.06 Other | | 0.1604 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163250 -330.34602 -330.34602 440.82864 286.30161 -107.577 1143.7613 -330.34602 0 163300 -330.35486 -330.35486 0.45481505 -6.8800846 26.742409 -18.497879 -330.35486 0 163400 -330.3552 -330.3552 8.4464936 6.606382 10.866476 7.8666226 -330.3552 0 163500 -330.35522 -330.35522 0.42844187 0.3446391 0.053101505 0.88758501 -330.35522 0 163600 -330.35522 -330.35522 0.074226137 0.013522383 -0.021911844 0.23106787 -330.35522 0 163700 -330.35522 -330.35522 0.00029596549 0.00023230354 0.00011716455 0.00053842838 -330.35522 0 163800 -330.35522 -330.35522 -1.9792556e-05 -1.9250326e-05 -1.4594795e-05 -2.5532547e-05 -330.35522 0 163900 -330.35522 -330.35522 2.8005633e-08 -8.2508389e-08 1.4686999e-07 1.9655299e-08 -330.35522 0 163938 -330.35522 -330.35522 -2.8616696e-08 -3.1394988e-08 -2.497588e-08 -2.9479221e-08 -330.35522 0 Loop time of 0.892336 on 1 procs for 688 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346020634 -330.355218688 -330.355218688 Force two-norm initial, final = 1.51923 6.53742e-11 Force max component initial, final = 1.41628 3.88895e-11 Final line search alpha, max atom move = 1 3.88895e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72541 | 0.72541 | 0.72541 | 0.0 | 81.29 Neigh | 0.09395 | 0.09395 | 0.09395 | 0.0 | 10.53 Comm | 0.018474 | 0.018474 | 0.018474 | 0.0 | 2.07 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.08 Other | | 0.05366 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163938 -330.25928 -330.25928 500.87034 217.77776 -60.896355 1345.7296 -330.25928 0 164000 -330.27124 -330.27124 30.148181 1.0312917 42.468296 46.944955 -330.27124 0 164100 -330.27142 -330.27142 4.7282812 2.4500577 2.4165259 9.3182599 -330.27142 0 164200 -330.27142 -330.27142 1.229534 1.2637686 1.8035685 0.62126477 -330.27142 0 164300 -330.27142 -330.27142 0.012329458 0.023625097 0.013541074 -0.00017779609 -330.27142 0 164400 -330.27142 -330.27142 1.142199e-05 0.00051633965 -0.00032159164 -0.00016048204 -330.27142 0 164435 -330.27142 -330.27142 4.9035658e-06 6.8444633e-06 -1.4321619e-06 9.2983961e-06 -330.27142 0 Loop time of 0.753394 on 1 procs for 497 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.259284441 -330.27142453 -330.27142453 Force two-norm initial, final = 1.75439 6.67142e-08 Force max component initial, final = 1.66688 1.63525e-08 Final line search alpha, max atom move = 1 1.63525e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60589 | 0.60589 | 0.60589 | 0.0 | 80.42 Neigh | 0.05081 | 0.05081 | 0.05081 | 0.0 | 6.74 Comm | 0.03114 | 0.03114 | 0.03114 | 0.0 | 4.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.07 Other | | 0.06492 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164435 -330.16493 -330.16493 520.06723 146.04642 -18.744826 1432.9001 -330.16493 0 164500 -330.17803 -330.17803 0.42864542 -9.6721703 24.860436 -13.902329 -330.17803 0 164600 -330.17823 -330.17823 -2.1156141 -3.3980794 -0.84896056 -2.0998025 -330.17823 0 164700 -330.17823 -330.17823 -0.053259377 -0.081025911 -0.05668567 -0.02206655 -330.17823 0 164800 -330.17823 -330.17823 0.069724271 -0.38509721 0.28495697 0.30931305 -330.17823 0 164900 -330.17823 -330.17823 -0.0050596149 -0.0021985482 -0.0092374112 -0.0037428853 -330.17823 0 165000 -330.17823 -330.17823 -4.4579212e-05 0.0014172758 -0.00073930099 -0.00081171242 -330.17823 0 165100 -330.17823 -330.17823 2.1011324e-05 4.0749042e-05 3.4311164e-05 -1.2026233e-05 -330.17823 0 165200 -330.17823 -330.17823 -2.3270984e-08 -9.8320361e-09 2.7401666e-09 -6.2721083e-08 -330.17823 0 165300 -330.17823 -330.17823 -5.4880929e-09 -1.2441584e-08 1.4220238e-08 -1.8242932e-08 -330.17823 0 165321 -330.17823 -330.17823 2.3188762e-08 2.4811649e-08 1.4451128e-08 3.0303511e-08 -330.17823 0 Loop time of 1.13911 on 1 procs for 886 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.164931575 -330.178228291 -330.178228291 Force two-norm initial, final = 1.8531 5.19311e-11 Force max component initial, final = 1.77547 3.75377e-11 Final line search alpha, max atom move = 1 3.75377e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89814 | 0.89814 | 0.89814 | 0.0 | 78.85 Neigh | 0.064909 | 0.064909 | 0.064909 | 0.0 | 5.70 Comm | 0.045501 | 0.045501 | 0.045501 | 0.0 | 3.99 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.08 Other | | 0.1294 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165321 -330.06983 -330.06983 515.35731 86.783798 13.228479 1446.0597 -330.06983 0 165400 -330.08277 -330.08277 38.821584 41.127275 65.379349 9.9581271 -330.08277 0 165500 -330.08293 -330.08293 1.4506761 1.36894 -0.90201625 3.8851044 -330.08293 0 165600 -330.08293 -330.08293 1.2654683 0.62192165 0.27321266 2.9012705 -330.08293 0 165700 -330.08293 -330.08293 0.066030545 -0.01812164 0.031544698 0.18466857 -330.08293 0 165800 -330.08293 -330.08293 -0.022584924 -0.007482875 -0.061938411 0.0016665145 -330.08293 0 165869 -330.08293 -330.08293 0.00041572435 0.0061805249 -0.002757995 -0.0021753569 -330.08293 0 Loop time of 0.501354 on 1 procs for 548 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.069834819 -330.082930712 -330.082930712 Force two-norm initial, final = 1.86327 1.37848e-05 Force max component initial, final = 1.79243 7.66567e-06 Final line search alpha, max atom move = 1 7.66567e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38902 | 0.38902 | 0.38902 | 0.0 | 77.59 Neigh | 0.050719 | 0.050719 | 0.050719 | 0.0 | 10.12 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 3.30 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.0444 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165869 -329.9792 -329.9792 492.79604 42.531148 33.860964 1401.996 -329.9792 0 165900 -329.99057 -329.99057 -62.718433 -14.414522 -76.352862 -97.387916 -329.99057 0 166000 -329.9911 -329.9911 -5.2767083 -7.8036942 7.4299038 -15.456335 -329.9911 0 166100 -329.99112 -329.99112 0.85965425 1.5515134 1.1094833 -0.082033971 -329.99112 0 166200 -329.99112 -329.99112 0.53951547 0.54772565 0.55881567 0.51200509 -329.99112 0 166300 -329.99112 -329.99112 1.395214 1.4555696 1.9851433 0.74492915 -329.99112 0 166400 -329.99112 -329.99112 0.31324002 0.70439146 0.29612215 -0.060793562 -329.99112 0 166500 -329.99112 -329.99112 -0.30803477 -0.25271758 -0.19088131 -0.48050541 -329.99112 0 166600 -329.99112 -329.99112 0.3642497 0.052237294 0.62530041 0.41521139 -329.99112 0 166700 -329.99112 -329.99112 0.012425186 0.010841633 0.021407543 0.00502638 -329.99112 0 166800 -329.99112 -329.99112 0.0010959018 0.00049358201 0.001255194 0.0015389293 -329.99112 0 166841 -329.99112 -329.99112 -0.00016381934 -0.00013158026 0.0003460205 -0.00070589825 -329.99112 0 Loop time of 1.23885 on 1 procs for 972 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 = -329.979198912 -329.991118671 -329.991118671 Force two-norm initial, final = 1.80334 1.13367e-06 Force max component initial, final = 1.73848 8.75141e-07 Final line search alpha, max atom move = 1 8.75141e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95789 | 0.95789 | 0.95789 | 0.0 | 77.32 Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 4.19 Comm | 0.081024 | 0.081024 | 0.081024 | 0.0 | 6.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.09 Other | | 0.1467 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166841 -329.89643 -329.89643 455.67525 11.087834 45.473487 1310.4644 -329.89643 0 166900 -329.90637 -329.90637 36.425364 35.116005 73.649261 0.51082563 -329.90637 0 167000 -329.90655 -329.90655 -1.3559318 -0.81913616 -1.2360517 -2.0126076 -329.90655 0 167100 -329.90656 -329.90656 -0.76996812 0.098197829 -1.4755629 -0.93253924 -329.90656 0 167200 -329.90656 -329.90656 -1.0174592 -1.6755005 -0.38373441 -0.99314278 -329.90656 0 167300 -329.90656 -329.90656 0.0048010167 0.089794621 -0.15293353 0.077541955 -329.90656 0 167400 -329.90656 -329.90656 0.034491297 0.00035256909 -0.11165927 0.21478059 -329.90656 0 167500 -329.90656 -329.90656 -0.055560819 -0.093511458 -0.035108371 -0.038062626 -329.90656 0 167600 -329.90656 -329.90656 -0.00053569889 -0.0042396843 0.0014123351 0.0012202526 -329.90656 0 167642 -329.90656 -329.90656 -2.8237838e-06 0.00026363947 0.00023749351 -0.00050960433 -329.90656 0 Loop time of 0.980038 on 1 procs for 801 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 = -329.896427578 -329.906559111 -329.906559111 Force two-norm initial, final = 1.6843 7.9883e-07 Force max component initial, final = 1.6256 6.32051e-07 Final line search alpha, max atom move = 1 6.32051e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81337 | 0.81337 | 0.81337 | 0.0 | 82.99 Neigh | 0.043183 | 0.043183 | 0.043183 | 0.0 | 4.41 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 2.28 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.09 Other | | 0.1001 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167642 -329.82325 -329.82325 403.1653 -17.580865 47.282965 1179.7938 -329.82325 0 167700 -329.83118 -329.83118 -34.731073 -20.298575 -51.423829 -32.470815 -329.83118 0 167800 -329.83129 -329.83129 -2.21013 -2.7372716 -2.4217449 -1.4713735 -329.83129 0 167900 -329.83129 -329.83129 0.0083791565 -0.052858335 -0.012845845 0.090841649 -329.83129 0 168000 -329.83129 -329.83129 -0.0012562041 -0.10859896 0.096346776 0.0084835695 -329.83129 0 168100 -329.83129 -329.83129 4.8213345e-05 -0.00063467413 0.0010414412 -0.000262127 -329.83129 0 168200 -329.83129 -329.83129 3.1695126e-06 4.6644378e-06 1.396926e-06 3.4471742e-06 -329.83129 0 168300 -329.83129 -329.83129 4.7535228e-07 4.6653381e-08 3.6314747e-07 1.016256e-06 -329.83129 0 168358 -329.83129 -329.83129 -9.5628201e-10 -2.7491731e-09 8.6117087e-10 -9.8084377e-10 -329.83129 0 Loop time of 0.768181 on 1 procs for 716 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 = -329.823245144 -329.831287165 -329.831287165 Force two-norm initial, final = 1.51599 9.08272e-12 Force max component initial, final = 1.46404 3.41324e-12 Final line search alpha, max atom move = 1 3.41324e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63679 | 0.63679 | 0.63679 | 0.0 | 82.90 Neigh | 0.031779 | 0.031779 | 0.031779 | 0.0 | 4.14 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 2.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.07918 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168358 -329.76 -329.76 339.67128 -44.502518 40.704594 1022.8118 -329.76 0 168400 -329.76575 -329.76575 -25.251058 -57.821086 -63.952275 46.020186 -329.76575 0 168500 -329.76595 -329.76595 0.13922455 0.089757002 -0.68564512 1.0135618 -329.76595 0 168600 -329.76596 -329.76596 1.1149731 0.41209529 0.56525821 2.3675657 -329.76596 0 168700 -329.76596 -329.76596 1.7842958 1.0380165 1.1705824 3.1442884 -329.76596 0 168800 -329.76596 -329.76596 0.024522826 0.024424021 0.033722948 0.015421509 -329.76596 0 168900 -329.76596 -329.76596 0.0086697018 0.019087852 -0.012103076 0.019024329 -329.76596 0 169000 -329.76596 -329.76596 0.0020054548 -0.0004869484 0.0012250603 0.0052782525 -329.76596 0 169100 -329.76596 -329.76596 4.7010776e-05 -0.00011542138 0.00021128449 4.5169216e-05 -329.76596 0 169200 -329.76596 -329.76596 8.1523066e-09 -8.3391419e-08 -7.2119679e-08 1.7996802e-07 -329.76596 0 169245 -329.76596 -329.76596 1.7841576e-08 1.5160314e-08 1.2986752e-08 2.5377663e-08 -329.76596 0 Loop time of 0.927689 on 1 procs for 887 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.759998438 -329.765960199 -329.765960199 Force two-norm initial, final = 1.31487 4.10916e-11 Force max component initial, final = 1.26966 3.14989e-11 Final line search alpha, max atom move = 1 3.14989e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77731 | 0.77731 | 0.77731 | 0.0 | 83.79 Neigh | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.98 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.42 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.09924 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169245 -329.70648 -329.70648 274.04291 -60.950211 29.935588 853.14335 -329.70648 0 169300 -329.7105 -329.7105 -5.6018129 -1.6938094 -26.282701 11.171072 -329.7105 0 169400 -329.7106 -329.7106 -1.6288688 0.91844215 -2.1223331 -3.6827153 -329.7106 0 169500 -329.7106 -329.7106 0.75073851 0.32295629 0.65700273 1.2722565 -329.7106 0 169600 -329.7106 -329.7106 -0.009694103 0.020885274 0.01448589 -0.064453473 -329.7106 0 169700 -329.7106 -329.7106 -0.61812827 -0.34563567 -0.87628434 -0.63246481 -329.7106 0 169780 -329.7106 -329.7106 0.062442494 0.029816672 0.092469486 0.065041326 -329.7106 0 Loop time of 0.589584 on 1 procs for 535 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.70648156 -329.71060243 -329.71060243 Force two-norm initial, final = 1.09803 0.000148068 Force max component initial, final = 1.05934 0.000114841 Final line search alpha, max atom move = 1 0.000114841 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48952 | 0.48952 | 0.48952 | 0.0 | 83.03 Neigh | 0.026851 | 0.026851 | 0.026851 | 0.0 | 4.55 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 5.11 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.04238 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169780 -329.66258 -329.66258 212.79977 -60.249262 18.289055 680.35952 -329.66258 0 169800 -329.66494 -329.66494 7.4895215 -17.856551 46.574952 -6.2498359 -329.66494 0 169900 -329.66518 -329.66518 -1.7049162 -5.8191161 -0.39360347 1.0979711 -329.66518 0 170000 -329.6652 -329.6652 -0.59742608 -0.9223489 -0.42839559 -0.44153375 -329.6652 0 170100 -329.6652 -329.6652 -0.52228779 -0.69092356 -0.23618432 -0.63975548 -329.6652 0 170200 -329.6652 -329.6652 -0.012662446 -0.020981221 -0.054793941 0.037787825 -329.6652 0 170300 -329.6652 -329.6652 -7.9188568e-05 -5.8968031e-05 -0.00025802512 7.9427451e-05 -329.6652 0 170400 -329.6652 -329.6652 -4.5860923e-06 -5.2254895e-06 -4.8107107e-06 -3.7220767e-06 -329.6652 0 170490 -329.6652 -329.6652 -3.9696875e-09 -1.2946252e-08 -1.3342691e-08 1.437988e-08 -329.6652 0 Loop time of 1.07634 on 1 procs for 710 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 = -329.662580831 -329.665203112 -329.665203112 Force two-norm initial, final = 0.876537 3.26736e-11 Force max component initial, final = 0.844994 1.78582e-11 Final line search alpha, max atom move = 1 1.78582e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88283 | 0.88283 | 0.88283 | 0.0 | 82.02 Neigh | 0.087796 | 0.087796 | 0.087796 | 0.0 | 8.16 Comm | 0.019479 | 0.019479 | 0.019479 | 0.0 | 1.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.08533 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170490 -329.62853 -329.62853 159.66721 -39.378859 7.9653533 510.41514 -329.62853 0 170500 -329.62975 -329.62975 12.688832 -238.94892 121.56738 155.44803 -329.62975 0 170600 -329.63002 -329.63002 -0.87854041 -4.5155496 6.1747875 -4.2948592 -329.63002 0 170700 -329.63002 -329.63002 0.023599239 0.10477874 -0.10788673 0.0739057 -329.63002 0 170800 -329.63002 -329.63002 0.25993769 0.40434975 0.24090366 0.13455966 -329.63002 0 170900 -329.63002 -329.63002 -0.00041355517 -0.0036693641 -0.0030503869 0.0054790855 -329.63002 0 171000 -329.63002 -329.63002 8.5992565e-05 7.3545793e-06 7.2473809e-05 0.00017814931 -329.63002 0 171019 -329.63002 -329.63002 -1.3871684e-06 0.00043676451 -0.00031466002 -0.000126266 -329.63002 0 Loop time of 0.472646 on 1 procs for 529 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.628532966 -329.630022524 -329.630022524 Force two-norm initial, final = 0.656976 7.02865e-07 Force max component initial, final = 0.634043 5.42663e-07 Final line search alpha, max atom move = 1 5.42663e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4011 | 0.4011 | 0.4011 | 0.0 | 84.86 Neigh | 0.021052 | 0.021052 | 0.021052 | 0.0 | 4.45 Comm | 0.012816 | 0.012816 | 0.012816 | 0.0 | 2.71 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.11 Other | | 0.03703 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171019 -329.60499 -329.60499 112.77951 -7.1027964 1.0520141 344.3893 -329.60499 0 171100 -329.60568 -329.60568 -0.42056844 -6.1295046 0.55103483 4.3167644 -329.60568 0 171200 -329.60569 -329.60569 0.16024321 0.30561015 0.024864536 0.15025495 -329.60569 0 171300 -329.60569 -329.60569 0.23376488 0.60517367 -0.009962933 0.1060839 -329.60569 0 171400 -329.60569 -329.60569 -0.043209422 0.12060306 -0.086167984 -0.16406334 -329.60569 0 171500 -329.60569 -329.60569 0.026802702 0.031054883 0.022260312 0.027092912 -329.60569 0 171600 -329.60569 -329.60569 0.017484031 0.011636289 0.017141033 0.023674771 -329.60569 0 171700 -329.60569 -329.60569 0.0066228332 0.0050135567 0.0075739991 0.007280944 -329.60569 0 171800 -329.60569 -329.60569 0.00070717055 0.0017682788 0.0004143017 -6.1068789e-05 -329.60569 0 171900 -329.60569 -329.60569 -8.0258725e-07 2.0315327e-05 -1.9728679e-05 -2.9944099e-06 -329.60569 0 172000 -329.60569 -329.60569 -2.0775867e-09 8.3432921e-09 -1.454546e-09 -1.3121506e-08 -329.60569 0 172049 -329.60569 -329.60569 -2.4294677e-09 -1.0399816e-08 1.1771168e-08 -8.6597557e-09 -329.60569 0 Loop time of 0.969208 on 1 procs for 1030 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.604992704 -329.605685881 -329.605685881 Force two-norm initial, final = 0.442301 2.44716e-11 Force max component initial, final = 0.427864 1.46259e-11 Final line search alpha, max atom move = 1 1.46259e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80694 | 0.80694 | 0.80694 | 0.0 | 83.26 Neigh | 0.054741 | 0.054741 | 0.054741 | 0.0 | 5.65 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 2.33 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.09 Other | | 0.08387 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172049 -329.59278 -329.59278 62.380867 11.678995 -1.6540309 177.11764 -329.59278 0 172100 -329.59297 -329.59297 -2.2958285 -1.0151335 -4.4244361 -1.447916 -329.59297 0 172200 -329.59298 -329.59298 1.5126409 1.5826379 1.8678309 1.0874539 -329.59298 0 172300 -329.59298 -329.59298 -0.05861501 -0.034129724 -0.039803803 -0.1019115 -329.59298 0 172400 -329.59298 -329.59298 0.049203774 0.055342496 0.068450341 0.023818485 -329.59298 0 172500 -329.59298 -329.59298 0.00045318259 0.00059168545 0.00091108898 -0.00014322665 -329.59298 0 172600 -329.59298 -329.59298 7.2894419e-05 0.00012978864 4.4360203e-05 4.4534416e-05 -329.59298 0 172700 -329.59298 -329.59298 5.0054582e-07 3.7188044e-06 2.4970772e-07 -2.4668747e-06 -329.59298 0 172800 -329.59298 -329.59298 1.8564124e-08 2.8806065e-08 -1.8454741e-08 4.5341048e-08 -329.59298 0 172830 -329.59298 -329.59298 -1.033821e-10 6.906485e-10 1.1792087e-09 -2.1800035e-09 -329.59298 0 Loop time of 0.884566 on 1 procs for 781 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.592780341 -329.592977311 -329.592977311 Force two-norm initial, final = 0.228369 5.24008e-12 Force max component initial, final = 0.220071 2.70867e-12 Final line search alpha, max atom move = 1 2.70867e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73961 | 0.73961 | 0.73961 | 0.0 | 83.61 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 3.03 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 1.91 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.08 Other | | 0.1004 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172830 -329.59239 -329.59239 2.123722 1.6947783 -1.2702941 5.9466817 -329.59239 0 172900 -329.5924 -329.5924 0.82674106 1.4930363 0.89460647 0.092580375 -329.5924 0 173000 -329.5924 -329.5924 0.2772662 0.26974226 -0.26743221 0.82948853 -329.5924 0 173100 -329.5924 -329.5924 0.32362129 0.071059788 0.92066164 -0.020857547 -329.5924 0 173200 -329.5924 -329.5924 -0.015989223 -0.028347785 -0.051695754 0.03207587 -329.5924 0 173300 -329.5924 -329.5924 -0.0046146873 -0.0055815497 0.0035504818 -0.011812994 -329.5924 0 173400 -329.5924 -329.5924 -0.00043763036 -0.0020312249 -0.00015362008 0.00087195389 -329.5924 0 173500 -329.5924 -329.5924 4.7504753e-06 -2.2683456e-06 7.493782e-06 9.0259895e-06 -329.5924 0 173600 -329.5924 -329.5924 -4.6518723e-08 -1.2696297e-06 -8.6082215e-07 1.9908956e-06 -329.5924 0 173700 -329.5924 -329.5924 3.7103804e-10 1.8300658e-09 -2.1377069e-09 1.4207553e-09 -329.5924 0 173715 -329.5924 -329.5924 -3.4983693e-09 -1.0724882e-08 -6.9398818e-09 7.1696564e-09 -329.5924 0 Loop time of 0.84428 on 1 procs for 885 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.592385358 -329.592398997 -329.592398997 Force two-norm initial, final = 0.0174019 1.92801e-11 Force max component initial, final = 0.00738925 1.33266e-11 Final line search alpha, max atom move = 1 1.33266e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70076 | 0.70076 | 0.70076 | 0.0 | 83.00 Neigh | 0.0048954 | 0.0048954 | 0.0048954 | 0.0 | 0.58 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 2.29 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.1183 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 173715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173715 -329.60382 -329.60382 -57.236698 -10.884969 -0.58242067 -160.24271 -329.60382 0 173800 -329.60398 -329.60398 -3.1305914 -3.13581 -0.82253304 -5.4334311 -329.60398 0 173900 -329.60398 -329.60398 -0.31176036 0.13303414 -0.26028049 -0.80803474 -329.60398 0 174000 -329.60398 -329.60398 -0.069947207 -0.071680016 -0.017167082 -0.12099452 -329.60398 0 174100 -329.60398 -329.60398 -0.027710682 -0.044142871 -0.029722953 -0.0092662212 -329.60398 0 174200 -329.60398 -329.60398 0.00050343285 0.00087576026 -0.0059470561 0.0065815944 -329.60398 0 174248 -329.60398 -329.60398 0.0011769428 0.00045370774 0.00095751504 0.0021196055 -329.60398 0 Loop time of 0.533831 on 1 procs for 533 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.603816061 -329.603982243 -329.603982243 Force two-norm initial, final = 0.206547 2.95209e-06 Force max component initial, final = 0.199115 2.6338e-06 Final line search alpha, max atom move = 1 2.6338e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4492 | 0.4492 | 0.4492 | 0.0 | 84.15 Neigh | 0.010439 | 0.010439 | 0.010439 | 0.0 | 1.96 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 4.61 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.09 Other | | 0.04898 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 174248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174248 -329.62667 -329.62667 -104.01646 3.4705888 -2.4784329 -313.04153 -329.62667 0 174300 -329.62727 -329.62727 2.7337505 -2.8170478 -11.831108 22.849408 -329.62727 0 174400 -329.62728 -329.62728 -0.4105979 -1.5679599 0.27120458 0.064961593 -329.62728 0 174500 -329.62729 -329.62729 -1.4705934 -1.5820293 -1.753046 -1.0767049 -329.62729 0 174600 -329.62729 -329.62729 -0.09436314 -0.35382934 -0.0022266313 0.072966551 -329.62729 0 174700 -329.62729 -329.62729 -0.022985537 -0.13951357 0.020107295 0.050449663 -329.62729 0 174800 -329.62729 -329.62729 0.048686398 0.028320269 0.11950067 -0.0017617471 -329.62729 0 174900 -329.62729 -329.62729 -0.013119134 0.037715036 -0.022089945 -0.054982493 -329.62729 0 175000 -329.62729 -329.62729 -0.00165249 -0.0023256566 -0.0010031027 -0.0016287105 -329.62729 0 175100 -329.62729 -329.62729 -5.5581331e-07 -8.7144375e-08 -6.4358043e-07 -9.3671512e-07 -329.62729 0 175176 -329.62729 -329.62729 1.4192898e-08 -3.2671074e-08 -3.0251871e-08 1.0550164e-07 -329.62729 0 Loop time of 1.42543 on 1 procs for 928 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.626671403 -329.627285343 -329.627285343 Force two-norm initial, final = 0.402044 1.42738e-10 Force max component initial, final = 0.38896 1.3109e-10 Final line search alpha, max atom move = 1 1.3109e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2057 | 1.2057 | 1.2057 | 0.0 | 84.58 Neigh | 0.056385 | 0.056385 | 0.056385 | 0.0 | 3.96 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 1.52 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.1407 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 70 Dangerous builds = 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 : 175176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175176 -329.66025 -329.66025 -143.9652 33.45666 -8.3270751 -457.0252 -329.66025 0 175200 -329.66149 -329.66149 6.8130337 5.8480441 10.173178 4.417879 -329.66149 0 175300 -329.66157 -329.66157 -2.5060638 -5.5387892 -3.6921247 1.7127224 -329.66157 0 175400 -329.66158 -329.66158 -0.92316812 -0.394651 -1.1232663 -1.251587 -329.66158 0 175500 -329.66158 -329.66158 -0.010430498 0.020910195 -0.0087540786 -0.043447612 -329.66158 0 175600 -329.66158 -329.66158 0.0015847086 0.015901927 -0.019549597 0.0084017967 -329.66158 0 175636 -329.66158 -329.66158 0.0019267266 0.0019512499 0.0038861682 -5.7238192e-05 -329.66158 0 Loop time of 0.760328 on 1 procs for 460 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.660248374 -329.661575371 -329.661575371 Force two-norm initial, final = 0.588297 5.41119e-06 Force max component initial, final = 0.567807 4.82755e-06 Final line search alpha, max atom move = 1 4.82755e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64668 | 0.64668 | 0.64668 | 0.0 | 85.05 Neigh | 0.037947 | 0.037947 | 0.037947 | 0.0 | 4.99 Comm | 0.012259 | 0.012259 | 0.012259 | 0.0 | 1.61 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.07 Other | | 0.06284 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 56 Dangerous builds = 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 : 175636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175636 -329.70398 -329.70398 -188.43409 53.097683 -17.375529 -601.02442 -329.70398 0 175700 -329.70627 -329.70627 9.6606863 -2.0906366 25.916782 5.1559138 -329.70627 0 175800 -329.70632 -329.70632 -0.25059176 -0.2728904 0.86678237 -1.3456673 -329.70632 0 175900 -329.70632 -329.70632 0.4626523 0.73039134 0.46167294 0.19589262 -329.70632 0 176000 -329.70632 -329.70632 0.0080965723 -0.089613684 0.27041577 -0.15651237 -329.70632 0 176100 -329.70632 -329.70632 -0.0049855216 0.046612933 -0.00262646 -0.058943038 -329.70632 0 176200 -329.70632 -329.70632 -0.0019647614 -0.0014638601 -0.0063631654 0.0019327413 -329.70632 0 176300 -329.70632 -329.70632 -0.0010046008 -0.00063678904 -0.0015779354 -0.00079907792 -329.70632 0 176400 -329.70632 -329.70632 -5.9504345e-07 1.4203519e-05 -1.4686451e-05 -1.302199e-06 -329.70632 0 176500 -329.70632 -329.70632 -4.5263234e-08 -2.636666e-08 -6.0535699e-08 -4.8887343e-08 -329.70632 0 176600 -329.70632 -329.70632 -7.4830152e-10 -2.4303211e-09 -2.1653254e-09 2.3507419e-09 -329.70632 0 176604 -329.70632 -329.70632 -1.7994162e-09 -1.4574876e-09 -2.507889e-09 -1.4328719e-09 -329.70632 0 Loop time of 1.2635 on 1 procs for 968 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.703983357 -329.706322924 -329.706322924 Force two-norm initial, final = 0.774445 5.45032e-12 Force max component initial, final = 0.746609 3.11488e-12 Final line search alpha, max atom move = 1 3.11488e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 82.11 Neigh | 0.075097 | 0.075097 | 0.075097 | 0.0 | 5.94 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 2.07 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.08 Other | | 0.1235 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176604 -329.75781 -329.75781 -241.24928 51.961731 -27.819138 -747.89042 -329.75781 0 176700 -329.76148 -329.76148 -0.96612713 -15.562504 16.953039 -4.2889166 -329.76148 0 176800 -329.76151 -329.76151 -0.48278015 -1.1991967 -0.25027709 0.0011333698 -329.76151 0 176900 -329.76151 -329.76151 0.021975292 0.60735503 -0.53537965 -0.0060495003 -329.76151 0 177000 -329.76151 -329.76151 0.35190759 0.35796423 0.41372477 0.28403378 -329.76151 0 177100 -329.76151 -329.76151 0.033622898 0.026063241 0.028338888 0.046466565 -329.76151 0 177200 -329.76151 -329.76151 0.035652598 -0.017744655 0.047202651 0.077499797 -329.76151 0 177300 -329.76151 -329.76151 0.0027460216 -0.0035395693 0.0021215229 0.0096561111 -329.76151 0 177400 -329.76151 -329.76151 1.4900661e-05 2.8660149e-05 1.6076852e-05 -3.5017978e-08 -329.76151 0 177417 -329.76151 -329.76151 -4.127107e-05 -4.0265326e-05 -4.0611949e-05 -4.2935936e-05 -329.76151 0 Loop time of 1.16889 on 1 procs for 813 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7578137 -329.761510125 -329.761510125 Force two-norm initial, final = 0.962165 1.02218e-07 Force max component initial, final = 0.928883 5.33316e-08 Final line search alpha, max atom move = 1 5.33316e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94581 | 0.94581 | 0.94581 | 0.0 | 80.92 Neigh | 0.056824 | 0.056824 | 0.056824 | 0.0 | 4.86 Comm | 0.035747 | 0.035747 | 0.035747 | 0.0 | 3.06 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.08 Other | | 0.1294 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177417 -329.82219 -329.82219 -298.63424 34.070915 -37.369376 -892.60427 -329.82219 0 177500 -329.82754 -329.82754 -1.7056958 2.6289526 -12.326422 4.5803818 -329.82754 0 177600 -329.82757 -329.82757 -4.1376021 -4.937474 0.60211706 -8.0774495 -329.82757 0 177700 -329.82757 -329.82757 0.46357486 0.38164729 0.44517279 0.56390449 -329.82757 0 177800 -329.82757 -329.82757 -0.0029366389 -0.0055147158 -0.0083884328 0.0050932321 -329.82757 0 177900 -329.82757 -329.82757 0.00014831147 0.00016220095 8.9628891e-05 0.00019310456 -329.82757 0 177906 -329.82757 -329.82757 0.00010583339 -0.00019647528 -2.4794258e-05 0.00053876971 -329.82757 0 Loop time of 0.907767 on 1 procs for 489 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 = -329.822188959 -329.827572736 -329.827572736 Force two-norm initial, final = 1.14633 8.12534e-07 Force max component initial, final = 1.10836 6.69074e-07 Final line search alpha, max atom move = 1 6.69074e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75816 | 0.75816 | 0.75816 | 0.0 | 83.52 Neigh | 0.034694 | 0.034694 | 0.034694 | 0.0 | 3.82 Comm | 0.030543 | 0.030543 | 0.030543 | 0.0 | 3.36 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.0837 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177906 -329.89769 -329.89769 -352.1501 8.2861838 -43.299974 -1021.4365 -329.89769 0 178000 -329.9049 -329.9049 -31.44393 -12.034214 -45.160228 -37.137349 -329.9049 0 178100 -329.90494 -329.90494 -0.30429236 -0.90610246 -1.3089504 1.3021758 -329.90494 0 178200 -329.90494 -329.90494 0.35716476 0.87289563 0.15408605 0.044512608 -329.90494 0 178300 -329.90494 -329.90494 0.42100272 0.47382562 0.32928273 0.45989981 -329.90494 0 178400 -329.90494 -329.90494 0.0050619401 0.005486817 -0.0055895726 0.015288576 -329.90494 0 178500 -329.90494 -329.90494 8.9132222e-05 -4.3045734e-06 7.984429e-05 0.00019185695 -329.90494 0 178565 -329.90494 -329.90494 -8.105466e-06 -6.1970451e-05 5.1056985e-05 -1.3402931e-05 -329.90494 0 Loop time of 0.864721 on 1 procs for 659 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.897687874 -329.904939279 -329.904939279 Force two-norm initial, final = 1.31109 1.06562e-07 Force max component initial, final = 1.26796 7.68892e-08 Final line search alpha, max atom move = 1 7.68892e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63592 | 0.63592 | 0.63592 | 0.0 | 73.54 Neigh | 0.097811 | 0.097811 | 0.097811 | 0.0 | 11.31 Comm | 0.053003 | 0.053003 | 0.053003 | 0.0 | 6.13 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.09 Other | | 0.07707 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178565 -329.98411 -329.98411 -390.45135 -14.521984 -42.035263 -1114.7968 -329.98411 0 178600 -329.99269 -329.99269 27.379876 5.0820551 51.027786 26.029788 -329.99269 0 178700 -329.99308 -329.99308 4.1629238 2.5875612 6.0259322 3.8752781 -329.99308 0 178800 -329.99309 -329.99309 0.23844977 0.79464346 0.82975262 -0.90904678 -329.99309 0 178900 -329.99309 -329.99309 -0.36630655 -0.34746072 -0.44088646 -0.31057246 -329.99309 0 179000 -329.99309 -329.99309 -0.053989258 -0.66457674 0.52805278 -0.025443815 -329.99309 0 179100 -329.99309 -329.99309 -0.041703936 -0.041891382 -0.03406222 -0.049158206 -329.99309 0 179200 -329.99309 -329.99309 -0.0021647512 0.0067580753 -0.002709679 -0.01054265 -329.99309 0 179300 -329.99309 -329.99309 -1.808956e-06 7.5052809e-05 8.5371725e-05 -0.0001658514 -329.99309 0 179400 -329.99309 -329.99309 5.8453299e-07 6.2777418e-07 6.6222245e-07 4.6360235e-07 -329.99309 0 179412 -329.99309 -329.99309 -1.1733154e-08 -2.7939279e-07 -1.4938063e-07 3.9357396e-07 -329.99309 0 Loop time of 1.57222 on 1 procs for 847 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.984105988 -329.993087209 -329.993087209 Force two-norm initial, final = 1.43196 6.48127e-10 Force max component initial, final = 1.38339 4.8848e-10 Final line search alpha, max atom move = 1 4.8848e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2165 | 1.2165 | 1.2165 | 0.0 | 77.37 Neigh | 0.053775 | 0.053775 | 0.053775 | 0.0 | 3.42 Comm | 0.089625 | 0.089625 | 0.089625 | 0.0 | 5.70 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.020978 | 0.020978 | 0.020978 | 0.0 | 1.33 Other | | 0.1912 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179412 -330.07934 -330.07934 -408.49308 -32.790866 -31.752404 -1160.936 -330.07934 0 179500 -330.08954 -330.08954 -37.618964 -43.997373 -57.011797 -11.847721 -330.08954 0 179600 -330.0896 -330.0896 -4.3705477 -6.0296231 -5.4730748 -1.6089454 -330.0896 0 179700 -330.0896 -330.0896 -0.51457807 0.40523267 0.90422211 -2.853189 -330.0896 0 179800 -330.08961 -330.08961 -0.20581876 -0.56546082 0.83966075 -0.89165622 -330.08961 0 179900 -330.08961 -330.08961 -0.019618631 -0.010809535 -0.02670849 -0.021337867 -330.08961 0 180000 -330.08961 -330.08961 -0.0051660884 -0.0109191 -0.0049238907 0.00034472577 -330.08961 0 180100 -330.08961 -330.08961 -3.6191166e-06 -1.9289498e-05 9.3174427e-05 -8.4742278e-05 -330.08961 0 180200 -330.08961 -330.08961 8.2632556e-09 1.4231139e-09 4.5698441e-09 1.8796809e-08 -330.08961 0 180300 -330.08961 -330.08961 3.0229114e-09 -1.611002e-09 2.1671289e-09 8.5126073e-09 -330.08961 0 180325 -330.08961 -330.08961 1.4062148e-09 3.4885907e-09 1.6125409e-09 -8.8248719e-10 -330.08961 0 Loop time of 1.15044 on 1 procs for 913 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 = -330.079340445 -330.089605363 -330.089605363 Force two-norm initial, final = 1.49346 5.11344e-12 Force max component initial, final = 1.44012 4.32506e-12 Final line search alpha, max atom move = 1 4.32506e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98474 | 0.98474 | 0.98474 | 0.0 | 85.60 Neigh | 0.038001 | 0.038001 | 0.038001 | 0.0 | 3.30 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.10 Other | | 0.09978 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180325 -330.17917 -330.17917 -410.46618 -57.529396 -13.788662 -1160.0805 -330.17917 0 180400 -330.18996 -330.18996 -19.015355 -33.889248 -6.5639397 -16.592876 -330.18996 0 180500 -330.19009 -330.19009 -0.32192578 -1.490448 -0.18242827 0.70709893 -330.19009 0 180600 -330.19009 -330.19009 -0.86263987 -0.40043382 -1.7786104 -0.40887534 -330.19009 0 180700 -330.19009 -330.19009 0.0091416409 -0.2706539 0.065837323 0.2322415 -330.19009 0 180800 -330.19009 -330.19009 0.016726384 -0.0060095898 0.012061866 0.044126876 -330.19009 0 180900 -330.19009 -330.19009 -6.7560178e-05 -8.2357693e-05 -9.4123554e-05 -2.6199287e-05 -330.19009 0 181000 -330.19009 -330.19009 2.3895457e-07 6.5227191e-06 2.3211974e-05 -2.901783e-05 -330.19009 0 181100 -330.19009 -330.19009 2.4891404e-09 7.4583278e-10 -5.512957e-09 1.2234545e-08 -330.19009 0 181158 -330.19009 -330.19009 -4.5869471e-11 -7.8777639e-10 1.2501077e-09 -5.9993976e-10 -330.19009 0 Loop time of 1.43331 on 1 procs for 833 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.179165078 -330.190089775 -330.190089775 Force two-norm initial, final = 1.49569 1.21639e-11 Force max component initial, final = 1.43854 3.16333e-12 Final line search alpha, max atom move = 1 3.16333e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 77.71 Neigh | 0.1306 | 0.1306 | 0.1306 | 0.0 | 9.11 Comm | 0.050164 | 0.050164 | 0.050164 | 0.0 | 3.50 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.07 Other | | 0.1376 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181158 -330.27768 -330.27768 -394.81682 -91.248044 13.543941 -1106.7464 -330.27768 0 181200 -330.28804 -330.28804 2.0980163 0.261781 2.0352798 3.9969883 -330.28804 0 181300 -330.28838 -330.28838 -0.01112969 -0.3074906 0.73842331 -0.46432178 -330.28838 0 181400 -330.28839 -330.28839 4.8641167 6.2620865 2.4212719 5.9089918 -330.28839 0 181500 -330.28839 -330.28839 -0.016932064 -0.027751532 -0.045230433 0.022185772 -330.28839 0 181600 -330.28839 -330.28839 -0.069766288 -0.081481644 -0.062207862 -0.065609357 -330.28839 0 181700 -330.28839 -330.28839 0.0010984708 0.0007302253 0.002143539 0.00042164816 -330.28839 0 181800 -330.28839 -330.28839 -7.621512e-05 1.7668735e-05 -0.00034354736 9.7233262e-05 -330.28839 0 181802 -330.28839 -330.28839 0.0006849888 0.0011699845 0.00081932634 6.5655597e-05 -330.28839 0 Loop time of 0.668795 on 1 procs for 644 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277683641 -330.288389062 -330.288389062 Force two-norm initial, final = 1.43211 1.78075e-06 Force max component initial, final = 1.37192 1.44953e-06 Final line search alpha, max atom move = 1 1.44953e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53553 | 0.53553 | 0.53553 | 0.0 | 80.07 Neigh | 0.062559 | 0.062559 | 0.062559 | 0.0 | 9.35 Comm | 0.018487 | 0.018487 | 0.018487 | 0.0 | 2.76 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.05141 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181802 -330.36744 -330.36744 -353.56875 -128.25173 50.892988 -983.34751 -330.36744 0 181900 -330.37667 -330.37667 5.9942932 8.8110268 4.0318025 5.1400502 -330.37667 0 182000 -330.37671 -330.37671 -1.0820292 -2.1803595 -1.4828804 0.41715223 -330.37671 0 182100 -330.37671 -330.37671 -0.19049073 0.08351276 -0.48933455 -0.1656504 -330.37671 0 182200 -330.37671 -330.37671 -0.054797943 0.10920327 -0.13763583 -0.13596127 -330.37671 0 182300 -330.37671 -330.37671 -0.024707273 -0.0085425282 -0.039580326 -0.025998964 -330.37671 0 182398 -330.37671 -330.37671 -0.001316595 -0.00042221757 -0.0059916564 0.002464089 -330.37671 0 Loop time of 0.577365 on 1 procs for 596 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367444651 -330.376707505 -330.376707505 Force two-norm initial, final = 1.28173 9.77302e-06 Force max component initial, final = 1.21855 7.42171e-06 Final line search alpha, max atom move = 1 7.42171e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47395 | 0.47395 | 0.47395 | 0.0 | 82.09 Neigh | 0.031416 | 0.031416 | 0.031416 | 0.0 | 5.44 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.11 Other | | 0.0542 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 74 Dangerous builds = 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 : 182398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182398 -330.44007 -330.44007 -276.33886 -158.91496 93.378546 -763.48016 -330.44007 0 182400 -330.44048 -330.44048 -67.204728 -112.96484 -120.07162 31.422277 -330.44048 0 182500 -330.44642 -330.44642 2.1813283 -2.1625971 5.131902 3.5746799 -330.44642 0 182600 -330.44645 -330.44645 -0.06048722 -0.41121601 0.37749203 -0.14773768 -330.44645 0 182700 -330.44645 -330.44645 -0.058543264 -0.27522329 -0.026353572 0.12594708 -330.44645 0 182800 -330.44645 -330.44645 0.00029364752 -0.0038071405 0.027866715 -0.023178632 -330.44645 0 182872 -330.44645 -330.44645 -0.0023907716 0.0016588535 -0.0044223145 -0.0044088537 -330.44645 0 Loop time of 0.401801 on 1 procs for 474 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440071735 -330.446451242 -330.446451242 Force two-norm initial, final = 1.01398 8.04068e-06 Force max component initial, final = 0.945819 5.47604e-06 Final line search alpha, max atom move = 1 5.47604e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31871 | 0.31871 | 0.31871 | 0.0 | 79.32 Neigh | 0.031842 | 0.031842 | 0.031842 | 0.0 | 7.92 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 3.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03744 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182872 -330.48833 -330.48833 -156.21324 -165.12028 135.76246 -439.28189 -330.48833 0 182900 -330.49065 -330.49065 -60.33993 14.492872 -131.09337 -64.419294 -330.49065 0 183000 -330.49087 -330.49087 2.5382416 4.8974304 2.3844846 0.33280997 -330.49087 0 183100 -330.49088 -330.49088 -1.0086195 0.36915062 -0.46787522 -2.9271339 -330.49088 0 183200 -330.49088 -330.49088 -1.559778 0.26112262 -2.2542026 -2.6862541 -330.49088 0 183300 -330.49088 -330.49088 -0.10593152 -0.27990141 0.15800984 -0.19590297 -330.49088 0 183400 -330.49088 -330.49088 -0.038466509 -0.20134354 0.043595933 0.042348077 -330.49088 0 183500 -330.49088 -330.49088 -0.01082339 -0.019593363 0.0055883688 -0.018465175 -330.49088 0 183600 -330.49088 -330.49088 0.00016671551 -0.036546222 0.038353317 -0.0013069484 -330.49088 0 183700 -330.49088 -330.49088 1.1664809e-06 3.5990332e-05 -7.4436308e-06 -2.5047259e-05 -330.49088 0 183750 -330.49088 -330.49088 1.684525e-09 2.9680166e-06 -7.8598024e-07 -2.1769828e-06 -330.49088 0 Loop time of 0.782572 on 1 procs for 878 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 = -330.488327964 -330.490878448 -330.490878448 Force two-norm initial, final = 0.628874 4.69595e-09 Force max component initial, final = 0.544061 3.67566e-09 Final line search alpha, max atom move = 1 3.67566e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66054 | 0.66054 | 0.66054 | 0.0 | 84.41 Neigh | 0.024824 | 0.024824 | 0.024824 | 0.0 | 3.17 Comm | 0.023387 | 0.023387 | 0.023387 | 0.0 | 2.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.12 Other | | 0.07269 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 183750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183750 -330.50911 -330.50911 -38.510377 -163.47121 172.61626 -124.67618 -330.50911 0 183800 -330.50941 -330.50941 3.6681994 0.26257902 4.836563 5.9054562 -330.50941 0 183900 -330.50942 -330.50942 -0.59650807 -0.94604955 -0.028551459 -0.81492321 -330.50942 0 184000 -330.50942 -330.50942 -0.78323565 -0.48616067 -1.3014989 -0.56204733 -330.50942 0 184100 -330.50942 -330.50942 -0.16695041 -0.32377077 -0.13697804 -0.040102426 -330.50942 0 184200 -330.50942 -330.50942 -0.035218742 -0.32457488 0.85406702 -0.63514836 -330.50942 0 184300 -330.50942 -330.50942 0.0046264221 -0.018196226 0.017225317 0.014850175 -330.50942 0 184400 -330.50942 -330.50942 0.00033444707 0.00013107754 0.00092631903 -5.4055347e-05 -330.50942 0 184500 -330.50942 -330.50942 4.2400411e-05 0.0001397877 -5.1820962e-05 3.92345e-05 -330.50942 0 184600 -330.50942 -330.50942 6.9324124e-08 7.0041416e-08 8.1499759e-08 5.6431197e-08 -330.50942 0 184628 -330.50942 -330.50942 4.1093218e-09 4.0407128e-09 2.5050651e-09 5.7821876e-09 -330.50942 0 Loop time of 0.850696 on 1 procs for 878 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 = -330.509107567 -330.509422322 -330.509422322 Force two-norm initial, final = 0.337206 1.70885e-11 Force max component initial, final = 0.213756 7.16072e-12 Final line search alpha, max atom move = 1 7.16072e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71833 | 0.71833 | 0.71833 | 0.0 | 84.44 Neigh | 0.013438 | 0.013438 | 0.013438 | 0.0 | 1.58 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 3.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.11 Other | | 0.08561 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184628 -330.50477 -330.50477 55.819163 -180.96238 215.43486 132.98501 -330.50477 0 184700 -330.50505 -330.50505 -0.46621451 -0.56773346 -0.91069591 0.079785836 -330.50505 0 184800 -330.50506 -330.50506 -0.48142939 -0.17987635 -0.91164858 -0.35276323 -330.50506 0 184900 -330.50506 -330.50506 -0.13587065 -0.0075596586 -0.35894251 -0.041109771 -330.50506 0 185000 -330.50506 -330.50506 -0.16117135 -1.2953794 0.37300815 0.43885716 -330.50506 0 185100 -330.50506 -330.50506 0.19214141 -0.018576988 0.25184333 0.34315789 -330.50506 0 185200 -330.50506 -330.50506 -0.007299264 0.080588899 -0.06560511 -0.03688158 -330.50506 0 185259 -330.50506 -330.50506 0.043441006 0.025144934 0.056606075 0.048572007 -330.50506 0 Loop time of 0.630541 on 1 procs for 631 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504768437 -330.505055846 -330.505055846 Force two-norm initial, final = 0.38953 0.000100213 Force max component initial, final = 0.26677 7.00798e-05 Final line search alpha, max atom move = 1 7.00798e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55326 | 0.55326 | 0.55326 | 0.0 | 87.74 Neigh | 0.0066557 | 0.0066557 | 0.0066557 | 0.0 | 1.06 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 2.55 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.11 Other | | 0.05375 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 185259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185259 -330.4742 -330.4742 133.47795 31.804827 6.4158194 362.21322 -330.4742 0 185300 -330.47539 -330.47539 9.4435756 3.0250695 15.207321 10.098337 -330.47539 0 185400 -330.47543 -330.47543 -1.1430467 -0.20419036 -1.7696601 -1.4552895 -330.47543 0 185500 -330.47543 -330.47543 -1.007467 -0.50414096 -1.4143326 -1.1039273 -330.47543 0 185600 -330.47543 -330.47543 -0.19783734 -0.33346597 -0.017116228 -0.24292984 -330.47543 0 185700 -330.47543 -330.47543 -0.030282297 -0.091713235 -0.0052101869 0.0060765322 -330.47543 0 185800 -330.47543 -330.47543 -0.0042141232 -0.011052297 -0.042766698 0.041176625 -330.47543 0 185900 -330.47543 -330.47543 -0.00011944957 0.00077765954 -0.00079502717 -0.00034098108 -330.47543 0 186000 -330.47543 -330.47543 -0.00010678306 -0.0001190182 -9.8131106e-05 -0.00010319987 -330.47543 0 186100 -330.47543 -330.47543 -3.4334163e-09 2.4184369e-09 8.780063e-09 -2.1498749e-08 -330.47543 0 186145 -330.47543 -330.47543 2.7606769e-08 4.6889487e-08 1.7031703e-08 1.8899118e-08 -330.47543 0 Loop time of 1.14344 on 1 procs for 886 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474204078 -330.475432234 -330.475432234 Force two-norm initial, final = 0.471381 6.85238e-11 Force max component initial, final = 0.448543 5.80726e-11 Final line search alpha, max atom move = 1 5.80726e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96129 | 0.96129 | 0.96129 | 0.0 | 84.07 Neigh | 0.030912 | 0.030912 | 0.030912 | 0.0 | 2.70 Comm | 0.042957 | 0.042957 | 0.042957 | 0.0 | 3.76 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.09 Other | | 0.1071 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 186145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186145 -330.44432 -330.44432 178.2479 -177.98641 244.25459 468.47551 -330.44432 0 186200 -330.44619 -330.44619 -21.103737 -19.884905 -28.878034 -14.548272 -330.44619 0 186300 -330.44623 -330.44623 0.094745005 -1.3175214 0.6579297 0.94382668 -330.44623 0 186400 -330.44623 -330.44623 0.050025906 0.078864624 0.070727836 0.00048525766 -330.44623 0 186500 -330.44623 -330.44623 -0.057046968 -0.041246759 -0.072815962 -0.057078184 -330.44623 0 186600 -330.44623 -330.44623 0.00041230406 0.0010963186 4.8899346e-05 9.1694245e-05 -330.44623 0 186700 -330.44623 -330.44623 9.9036831e-07 -2.2311105e-05 -5.7711815e-05 8.2994025e-05 -330.44623 0 186777 -330.44623 -330.44623 4.1771831e-07 -5.0040277e-07 1.1142978e-06 6.3925996e-07 -330.44623 0 Loop time of 0.777547 on 1 procs for 632 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 = -330.444321871 -330.4462268 -330.4462268 Force two-norm initial, final = 0.712355 1.7251e-09 Force max component initial, final = 0.580186 1.3799e-09 Final line search alpha, max atom move = 1 1.3799e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66781 | 0.66781 | 0.66781 | 0.0 | 85.89 Neigh | 0.029379 | 0.029379 | 0.029379 | 0.0 | 3.78 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 2.19 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.06256 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186777 -330.40347 -330.40347 200.14783 -184.8475 237.13498 548.156 -330.40347 0 186800 -330.40579 -330.40579 12.547119 -23.113667 105.02338 -44.268356 -330.40579 0 186900 -330.40593 -330.40593 -0.043614603 -0.22159408 -0.42553826 0.51628852 -330.40593 0 187000 -330.40593 -330.40593 -0.029894761 -0.27456504 -0.096219434 0.28110019 -330.40593 0 187100 -330.40593 -330.40593 0.0038774727 -0.068179424 0.020516269 0.059295573 -330.40593 0 187200 -330.40593 -330.40593 0.00078755017 0.00048664792 0.0010697259 0.00080627667 -330.40593 0 187300 -330.40593 -330.40593 -1.5522116e-10 -3.9567104e-08 -8.0420852e-09 4.7143525e-08 -330.40593 0 187317 -330.40593 -330.40593 1.0248314e-08 5.5682777e-08 -1.8184707e-08 -6.7531273e-09 -330.40593 0 Loop time of 0.732195 on 1 procs for 540 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403473914 -330.405934585 -330.405934585 Force two-norm initial, final = 0.800896 7.33831e-11 Force max component initial, final = 0.678948 6.89998e-11 Final line search alpha, max atom move = 1 6.89998e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61151 | 0.61151 | 0.61151 | 0.0 | 83.52 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.44 Comm | 0.012682 | 0.012682 | 0.012682 | 0.0 | 1.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.07 Other | | 0.08947 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 187317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187317 -330.35851 -330.35851 197.8319 -174.01204 213.82829 553.67945 -330.35851 0 187400 -330.36091 -330.36091 -8.9624539 -0.87231667 -10.345234 -15.669811 -330.36091 0 187500 -330.36093 -330.36093 -0.78456393 -1.7600904 -3.8902943 3.2966929 -330.36093 0 187600 -330.36093 -330.36093 0.83463005 0.90499839 0.97492614 0.62396561 -330.36093 0 187700 -330.36093 -330.36093 -0.019274938 -0.022154685 -0.020860348 -0.01480978 -330.36093 0 187800 -330.36093 -330.36093 -2.2969984e-07 -1.1983496e-05 1.0752551e-05 5.4184597e-07 -330.36093 0 187893 -330.36093 -330.36093 2.0953255e-08 2.0109763e-08 2.7106864e-08 1.5643137e-08 -330.36093 0 Loop time of 0.534231 on 1 procs for 576 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358508474 -330.360932267 -330.360932267 Force two-norm initial, final = 0.793245 5.54942e-11 Force max component initial, final = 0.685879 3.35791e-11 Final line search alpha, max atom move = 1 3.35791e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44737 | 0.44737 | 0.44737 | 0.0 | 83.74 Neigh | 0.018503 | 0.018503 | 0.018503 | 0.0 | 3.46 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 5.44 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.03869 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187893 -330.3145 -330.3145 183.50811 -140.54269 182.21659 508.85044 -330.3145 0 187900 -330.31594 -330.31594 -41.005948 -22.29698 -36.667152 -64.053711 -330.31594 0 188000 -330.31651 -330.31651 2.4212721 2.0484218 7.4562431 -2.2408485 -330.31651 0 188100 -330.31651 -330.31651 0.19186599 0.18758917 0.2248645 0.1631443 -330.31651 0 188200 -330.31651 -330.31651 0.060470541 0.037109272 0.091735358 0.052566993 -330.31651 0 188300 -330.31651 -330.31651 7.9283248e-05 -0.0005471603 0.0014275393 -0.00064252925 -330.31651 0 188400 -330.31651 -330.31651 2.4679427e-08 5.700811e-07 3.8697836e-07 -8.8302117e-07 -330.31651 0 188497 -330.31651 -330.31651 -1.5813886e-09 -7.3306071e-09 9.5799594e-09 -6.9935181e-09 -330.31651 0 Loop time of 0.917153 on 1 procs for 604 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 = -330.314504483 -330.316510408 -330.316510408 Force two-norm initial, final = 0.716993 1.84749e-11 Force max component initial, final = 0.630428 1.18693e-11 Final line search alpha, max atom move = 1 1.18693e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73391 | 0.73391 | 0.73391 | 0.0 | 80.02 Neigh | 0.034718 | 0.034718 | 0.034718 | 0.0 | 3.79 Comm | 0.030065 | 0.030065 | 0.030065 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.1178 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 188497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188497 -330.27552 -330.27552 163.80945 -85.091055 146.5242 429.9952 -330.27552 0 188500 -330.27571 -330.27571 198.23686 176.97851 125.97124 291.76082 -330.27571 0 188600 -330.27694 -330.27694 -0.57916237 -0.80904186 0.033413282 -0.96185854 -330.27694 0 188700 -330.27695 -330.27695 -0.2649291 -0.43996614 -0.77706902 0.42224785 -330.27695 0 188800 -330.27695 -330.27695 -0.036763621 -0.012886381 -0.054736994 -0.042667489 -330.27695 0 188900 -330.27695 -330.27695 1.2635964e-05 -0.00020634419 0.00025463266 -1.0380577e-05 -330.27695 0 188914 -330.27695 -330.27695 1.7089165e-05 2.7759076e-05 3.9970075e-05 -1.6461655e-05 -330.27695 0 Loop time of 0.615948 on 1 procs for 417 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275522383 -330.276946508 -330.276946508 Force two-norm initial, final = 0.594334 6.67893e-08 Force max component initial, final = 0.532798 4.95294e-08 Final line search alpha, max atom move = 1 4.95294e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52342 | 0.52342 | 0.52342 | 0.0 | 84.98 Neigh | 0.034669 | 0.034669 | 0.034669 | 0.0 | 5.63 Comm | 0.0099597 | 0.0099597 | 0.0099597 | 0.0 | 1.62 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.04744 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 188914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188914 -330.2447 -330.2447 136.20868 -25.126766 107.31333 326.43949 -330.2447 0 189000 -330.24553 -330.24553 1.1770628 3.2737728 1.7065261 -1.4491103 -330.24553 0 189100 -330.24553 -330.24553 0.2333874 -0.13428132 -0.11087585 0.94531936 -330.24553 0 189200 -330.24554 -330.24554 0.073364908 0.3127642 -0.16906432 0.076394843 -330.24554 0 189300 -330.24554 -330.24554 0.026284892 -0.041522551 0.10197553 0.018401693 -330.24554 0 189400 -330.24554 -330.24554 0.0030506356 0.0071709032 -0.00065358814 0.0026345918 -330.24554 0 189421 -330.24554 -330.24554 -0.023162596 -0.028999963 -0.013438467 -0.027049358 -330.24554 0 Loop time of 0.388517 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.244703361 -330.245535248 -330.245535248 Force two-norm initial, final = 0.443968 5.24897e-05 Force max component initial, final = 0.404531 3.59429e-05 Final line search alpha, max atom move = 1 3.59429e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32714 | 0.32714 | 0.32714 | 0.0 | 84.20 Neigh | 0.012627 | 0.012627 | 0.012627 | 0.0 | 3.25 Comm | 0.011911 | 0.011911 | 0.011911 | 0.0 | 3.07 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.12 Other | | 0.03627 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 189421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189421 -330.22409 -330.22409 92.52572 10.958793 64.207567 202.4108 -330.22409 0 189500 -330.22443 -330.22443 -1.2053821 -0.18524435 -6.6973286 3.2664266 -330.22443 0 189600 -330.22443 -330.22443 -0.66978494 -0.092621326 -0.70610846 -1.210625 -330.22443 0 189700 -330.22443 -330.22443 -0.44078411 -0.20206192 -0.44571781 -0.67457259 -330.22443 0 189800 -330.22443 -330.22443 -0.15214527 0.50122471 -0.47336905 -0.48429147 -330.22443 0 189900 -330.22443 -330.22443 -0.0047798373 -0.023469562 0.020601154 -0.011471104 -330.22443 0 189931 -330.22443 -330.22443 0.00060654362 0.003479265 -0.0027996825 0.0011400484 -330.22443 0 Loop time of 0.40888 on 1 procs for 510 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.224090537 -330.224428888 -330.224428888 Force two-norm initial, final = 0.274733 1.13529e-05 Force max component initial, final = 0.250858 4.31234e-06 Final line search alpha, max atom move = 1 4.31234e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33431 | 0.33431 | 0.33431 | 0.0 | 81.76 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 2.96 Comm | 0.011671 | 0.011671 | 0.011671 | 0.0 | 2.85 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.11 Other | | 0.05024 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 189931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189931 -330.21461 -330.21461 29.857217 7.5957307 18.511427 63.464494 -330.21461 0 190000 -330.21466 -330.21466 -0.37321651 -0.41141463 -0.16466406 -0.54357083 -330.21466 0 190100 -330.21466 -330.21466 -0.73582002 -1.0320178 -0.36263745 -0.81280482 -330.21466 0 190200 -330.21466 -330.21466 -0.81304418 -1.1455688 -0.30723447 -0.98632923 -330.21466 0 190300 -330.21466 -330.21466 -0.0013593146 -0.035390298 0.058208921 -0.026896567 -330.21466 0 190400 -330.21466 -330.21466 -0.0037538837 0.0033105194 0.0085948451 -0.023167016 -330.21466 0 190500 -330.21466 -330.21466 0.001184598 0.0028961744 0.0016186926 -0.00096107317 -330.21466 0 190600 -330.21466 -330.21466 0.00010989632 1.3812235e-05 0.00014749131 0.00016838542 -330.21466 0 190700 -330.21466 -330.21466 -3.0754319e-08 -7.8516113e-09 -3.5565109e-08 -4.8846237e-08 -330.21466 0 190722 -330.21466 -330.21466 -3.1024657e-08 2.0970617e-07 1.2468581e-07 -4.2746595e-07 -330.21466 0 Loop time of 0.691549 on 1 procs for 791 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 = -330.214614477 -330.21466446 -330.21466446 Force two-norm initial, final = 0.087848 6.1514e-10 Force max component initial, final = 0.0786604 5.29819e-10 Final line search alpha, max atom move = 1 5.29819e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60032 | 0.60032 | 0.60032 | 0.0 | 86.81 Neigh | 0.0081623 | 0.0081623 | 0.0081623 | 0.0 | 1.18 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.42 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.11 Other | | 0.0654 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 190722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190722 -330.21649 -330.21649 -41.917302 -18.40283 -27.510856 -79.838219 -330.21649 0 190800 -330.21655 -330.21655 -0.80875524 -0.78853972 -0.093025795 -1.5447002 -330.21655 0 190900 -330.21655 -330.21655 -0.87299004 -1.278812 -0.57566589 -0.76449228 -330.21655 0 191000 -330.21655 -330.21655 -0.59638896 -0.33203746 -1.2291765 -0.22795289 -330.21655 0 191100 -330.21655 -330.21655 -0.022795591 -0.048448011 -0.056385394 0.036446631 -330.21655 0 191200 -330.21655 -330.21655 -0.0071496599 -0.035180178 0.025136811 -0.011405613 -330.21655 0 191250 -330.21655 -330.21655 -0.00057997271 -0.0021126815 -0.0022987236 0.002671487 -330.21655 0 Loop time of 0.792505 on 1 procs for 528 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 = -330.216494357 -330.216546671 -330.216546671 Force two-norm initial, final = 0.110891 7.56618e-06 Force max component initial, final = 0.098957 3.31121e-06 Final line search alpha, max atom move = 1 3.31121e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67857 | 0.67857 | 0.67857 | 0.0 | 85.62 Neigh | 0.024245 | 0.024245 | 0.024245 | 0.0 | 3.06 Comm | 0.027577 | 0.027577 | 0.027577 | 0.0 | 3.48 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.08 Other | | 0.0614 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 191250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191250 -330.2296 -330.2296 -103.86788 -26.463137 -71.354236 -213.78628 -330.2296 0 191300 -330.22994 -330.22994 -0.41215035 -0.65928461 -0.27066064 -0.30650581 -330.22994 0 191400 -330.22994 -330.22994 -0.135419 -0.97296567 0.20467841 0.36203027 -330.22994 0 191500 -330.22994 -330.22994 0.059485435 0.0085068216 0.038615302 0.13133418 -330.22994 0 191600 -330.22994 -330.22994 0.056179258 0.0071054782 -0.068973163 0.23040546 -330.22994 0 191700 -330.22994 -330.22994 -0.018661053 -0.085596175 -0.019929681 0.049542698 -330.22994 0 191733 -330.22994 -330.22994 0.0010903978 -0.00022285571 0.019851238 -0.016357189 -330.22994 0 Loop time of 0.394258 on 1 procs for 483 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 = -330.229600639 -330.229944289 -330.229944289 Force two-norm initial, final = 0.290886 3.19544e-05 Force max component initial, final = 0.264972 2.46018e-05 Final line search alpha, max atom move = 1 2.46018e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32478 | 0.32478 | 0.32478 | 0.0 | 82.38 Neigh | 0.023412 | 0.023412 | 0.023412 | 0.0 | 5.94 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 2.84 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.03429 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 191733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191733 -330.25325 -330.25325 -146.38526 2.663664 -111.19622 -330.62321 -330.25325 0 191800 -330.25408 -330.25408 2.5889582 2.6875543 2.7004446 2.3788757 -330.25408 0 191900 -330.25409 -330.25409 -1.0146741 -0.68362402 -2.2468676 -0.11353073 -330.25409 0 192000 -330.25409 -330.25409 -0.29917317 -0.53398123 -0.20325928 -0.160279 -330.25409 0 192100 -330.25409 -330.25409 0.1402686 0.38046678 -0.060901597 0.10124062 -330.25409 0 192200 -330.25409 -330.25409 0.00031890948 0.00039695517 0.00025647692 0.00030329635 -330.25409 0 192300 -330.25409 -330.25409 2.4980774e-07 -7.48896e-06 1.6654417e-05 -8.4160342e-06 -330.25409 0 192349 -330.25409 -330.25409 8.7923124e-08 8.7271638e-08 8.0697168e-08 9.5800566e-08 -330.25409 0 Loop time of 0.602477 on 1 procs for 616 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 = -330.253250694 -330.254090459 -330.254090459 Force two-norm initial, final = 0.447426 2.18403e-10 Force max component initial, final = 0.409748 1.18731e-10 Final line search alpha, max atom move = 1 1.18731e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49744 | 0.49744 | 0.49744 | 0.0 | 82.57 Neigh | 0.020325 | 0.020325 | 0.020325 | 0.0 | 3.37 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 2.43 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.09 Other | | 0.06938 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192349 -330.28581 -330.28581 -173.3207 55.786004 -146.47528 -429.27283 -330.28581 0 192400 -330.28722 -330.28722 -13.589203 -37.845549 10.224298 -13.146357 -330.28722 0 192500 -330.28726 -330.28726 -0.62380194 -0.24174633 -1.5185637 -0.11109576 -330.28726 0 192600 -330.28726 -330.28726 -0.25797079 -0.46406658 0.81409066 -1.1239365 -330.28726 0 192700 -330.28726 -330.28726 -0.47291938 -0.50154718 -0.43401272 -0.48319825 -330.28726 0 192800 -330.28726 -330.28726 0.024227467 0.021946158 0.019925723 0.03081052 -330.28726 0 192900 -330.28726 -330.28726 -0.0016526527 -0.0052663716 -0.013021072 0.013329485 -330.28726 0 193000 -330.28726 -330.28726 -1.0207359e-05 -0.00029275492 -0.00049007263 0.00075220548 -330.28726 0 193100 -330.28726 -330.28726 -0.00013142596 -0.00015039714 -9.2492497e-05 -0.00015138825 -330.28726 0 193196 -330.28726 -330.28726 -4.0136125e-08 -9.7176967e-09 -5.0889493e-08 -5.9801186e-08 -330.28726 0 Loop time of 0.947004 on 1 procs for 847 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285806961 -330.287256427 -330.287256427 Force two-norm initial, final = 0.585639 1.01365e-10 Force max component initial, final = 0.531942 7.41097e-11 Final line search alpha, max atom move = 1 7.41097e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75083 | 0.75083 | 0.75083 | 0.0 | 79.28 Neigh | 0.075636 | 0.075636 | 0.075636 | 0.0 | 7.99 Comm | 0.036022 | 0.036022 | 0.036022 | 0.0 | 3.80 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.08355 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 74 Dangerous builds = 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 : 193196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193196 -330.32466 -330.32466 -193.32138 106.72476 -178.12374 -508.56516 -330.32466 0 193200 -330.32513 -330.32513 -328.71243 -663.02622 -94.310672 -228.8004 -330.32513 0 193300 -330.32673 -330.32673 1.9816946 -3.9990312 10.017223 -0.073107927 -330.32673 0 193400 -330.32674 -330.32674 1.1290476 0.9955719 1.3139004 1.0776705 -330.32674 0 193500 -330.32674 -330.32674 0.42180763 0.7576464 0.027591807 0.48018467 -330.32674 0 193600 -330.32674 -330.32674 -0.040578077 0.13514439 -0.028363694 -0.22851493 -330.32674 0 193700 -330.32674 -330.32674 -0.020667446 -0.12814042 -0.090859903 0.15699799 -330.32674 0 193800 -330.32674 -330.32674 0.1457641 0.11156179 0.10696453 0.21876598 -330.32674 0 193900 -330.32674 -330.32674 0.042132974 -0.039034964 0.20659856 -0.041164676 -330.32674 0 193980 -330.32674 -330.32674 -0.0049379286 -0.0050195609 -0.0056533978 -0.0041408271 -330.32674 0 Loop time of 0.64119 on 1 procs for 784 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 = -330.324660228 -330.326744665 -330.326744665 Force two-norm initial, final = 0.70286 1.1582e-05 Force max component initial, final = 0.63011 7.00393e-06 Final line search alpha, max atom move = 1 7.00393e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53017 | 0.53017 | 0.53017 | 0.0 | 82.69 Neigh | 0.031989 | 0.031989 | 0.031989 | 0.0 | 4.99 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 3.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.05804 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 84 Dangerous builds = 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 : 193980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193980 -330.36637 -330.36637 -208.2412 139.79537 -206.63383 -557.88515 -330.36637 0 194000 -330.36867 -330.36867 2.3065007 75.142618 -28.211821 -40.011294 -330.36867 0 194100 -330.36896 -330.36896 -5.0090365 2.5799033 -8.1597972 -9.4472155 -330.36896 0 194200 -330.36896 -330.36896 0.10296061 -1.3505635 1.2673521 0.39209327 -330.36896 0 194279 -330.36896 -330.36896 -0.011356229 0.0058715336 -0.024029204 -0.015911016 -330.36896 0 Loop time of 0.351557 on 1 procs for 299 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366373347 -330.368962162 -330.368962162 Force two-norm initial, final = 0.780855 4.65275e-05 Force max component initial, final = 0.691109 2.97654e-05 Final line search alpha, max atom move = 1 2.97654e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28389 | 0.28389 | 0.28389 | 0.0 | 80.75 Neigh | 0.02282 | 0.02282 | 0.02282 | 0.0 | 6.49 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 6.85 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.08 Other | | 0.02044 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194279 -330.4064 -330.4064 -208.73542 157.63633 -229.11726 -554.72533 -330.4064 0 194300 -330.40883 -330.40883 2.5203533 8.366287 -21.24486 20.439633 -330.40883 0 194400 -330.40909 -330.40909 -2.3155381 -5.3197638 4.5821824 -6.2090329 -330.40909 0 194500 -330.4091 -330.4091 -1.5117083 -0.42100122 -1.8707957 -2.243328 -330.4091 0 194600 -330.4091 -330.4091 -0.071229274 -0.09571316 -0.023377256 -0.094597406 -330.4091 0 194700 -330.4091 -330.4091 0.021634562 0.026572778 0.0093389853 0.028991922 -330.4091 0 194772 -330.4091 -330.4091 6.3558187e-05 0.00039417985 0.00092425515 -0.0011277604 -330.4091 0 Loop time of 0.443028 on 1 procs for 493 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406401931 -330.40909708 -330.40909708 Force two-norm initial, final = 0.791953 1.90947e-06 Force max component initial, final = 0.687078 1.39708e-06 Final line search alpha, max atom move = 1 1.39708e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35229 | 0.35229 | 0.35229 | 0.0 | 79.52 Neigh | 0.041265 | 0.041265 | 0.041265 | 0.0 | 9.31 Comm | 0.012916 | 0.012916 | 0.012916 | 0.0 | 2.92 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.03602 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194772 -330.43848 -330.43848 -181.00252 167.63198 -239.37765 -471.26189 -330.43848 0 194800 -330.44042 -330.44042 -10.205113 -7.9028076 -74.753689 52.041157 -330.44042 0 194900 -330.44062 -330.44062 -2.715594 -2.2118978 -1.6301815 -4.3047026 -330.44062 0 195000 -330.44062 -330.44062 -0.24207321 -0.39792461 -0.44389142 0.11559639 -330.44062 0 195100 -330.44062 -330.44062 0.044398208 -0.074530798 -0.033010259 0.24073568 -330.44062 0 195186 -330.44062 -330.44062 0.053120688 0.067983673 0.04955811 0.04182028 -330.44062 0 Loop time of 0.730143 on 1 procs for 414 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.438478486 -330.440619273 -330.440619273 Force two-norm initial, final = 0.706455 0.000116755 Force max component initial, final = 0.583599 8.41466e-05 Final line search alpha, max atom move = 1 8.41466e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 79.48 Neigh | 0.03568 | 0.03568 | 0.03568 | 0.0 | 4.89 Comm | 0.011802 | 0.011802 | 0.011802 | 0.0 | 1.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.1018 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195186 -330.45471 -330.45471 -111.19977 174.34063 -228.53056 -279.40938 -330.45471 0 195200 -330.45547 -330.45547 24.386611 -7.4114867 16.547643 64.023677 -330.45547 0 195300 -330.45567 -330.45567 10.232752 6.2846174 5.3432977 19.070342 -330.45567 0 195400 -330.45568 -330.45568 0.59263854 1.6338014 1.3578997 -1.2137855 -330.45568 0 195500 -330.45568 -330.45568 0.076613357 0.60815349 -0.13451222 -0.2438012 -330.45568 0 195600 -330.45568 -330.45568 0.072893419 0.09450284 0.010274172 0.11390325 -330.45568 0 195700 -330.45568 -330.45568 0.0020243094 0.006136904 0.0016334827 -0.0016974584 -330.45568 0 195734 -330.45568 -330.45568 0.0016002553 0.00048508294 0.0027722865 0.0015433965 -330.45568 0 Loop time of 0.757821 on 1 procs for 548 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454710739 -330.455676936 -330.455676936 Force two-norm initial, final = 0.507621 6.85978e-06 Force max component initial, final = 0.34596 3.43306e-06 Final line search alpha, max atom move = 1 3.43306e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57842 | 0.57842 | 0.57842 | 0.0 | 76.33 Neigh | 0.094008 | 0.094008 | 0.094008 | 0.0 | 12.41 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.24 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Other | | 0.06766 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 97 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195734 -330.44753 -330.44753 15.124287 188.38716 -190.36061 47.34631 -330.44753 0 195800 -330.44773 -330.44773 7.657411 10.104014 5.8871089 6.9811101 -330.44773 0 195900 -330.44774 -330.44774 1.5893891 1.397018 1.0015565 2.3695928 -330.44774 0 196000 -330.44774 -330.44774 0.99912007 0.41514768 1.290057 1.2921555 -330.44774 0 196100 -330.44774 -330.44774 7.3967512 9.2840168 1.3652537 11.540983 -330.44774 0 196200 -330.44774 -330.44774 -0.64770341 -0.99305836 -0.46342274 -0.48662912 -330.44774 0 196300 -330.44774 -330.44774 -0.053814454 -0.15573638 -0.17889219 0.1731852 -330.44774 0 196400 -330.44774 -330.44774 -0.005606298 0.066812771 -0.03910854 -0.044523125 -330.44774 0 196500 -330.44774 -330.44774 0.00014763075 -0.0047036184 -0.00133716 0.0064836707 -330.44774 0 196600 -330.44774 -330.44774 6.0968304e-06 2.6322233e-05 -1.8604265e-05 1.0572524e-05 -330.44774 0 196700 -330.44774 -330.44774 2.6432061e-07 2.2233186e-07 3.2838709e-09 5.6734609e-07 -330.44774 0 196800 -330.44774 -330.44774 -1.8758355e-10 -1.2333621e-08 -3.8450663e-09 1.5615936e-08 -330.44774 0 196842 -330.44774 -330.44774 7.6964163e-09 8.5639532e-09 8.6123882e-09 5.9129074e-09 -330.44774 0 Loop time of 1.24731 on 1 procs for 1108 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447525123 -330.447744217 -330.447744217 Force two-norm initial, final = 0.33945 1.92704e-11 Force max component initial, final = 0.235677 1.06656e-11 Final line search alpha, max atom move = 1 1.06656e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0612 | 1.0612 | 1.0612 | 0.0 | 85.08 Neigh | 0.032606 | 0.032606 | 0.032606 | 0.0 | 2.61 Comm | 0.036239 | 0.036239 | 0.036239 | 0.0 | 2.91 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.10 Other | | 0.1158 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 44 Dangerous builds = 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 : 196842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196842 -330.41083 -330.41083 236.65126 258.27192 -141.44423 593.12609 -330.41083 0 196900 -330.4137 -330.4137 4.650008 4.7590639 3.003974 6.186986 -330.4137 0 197000 -330.41375 -330.41375 3.9307745 2.9674942 2.0222631 6.8025662 -330.41375 0 197100 -330.41375 -330.41375 0.64986377 0.58192003 0.3782902 0.98938109 -330.41375 0 197200 -330.41375 -330.41375 1.1682937 1.203283 -0.94674897 3.2483472 -330.41375 0 197300 -330.41375 -330.41375 -0.022339376 -0.060075865 -0.091706759 0.084764496 -330.41375 0 197400 -330.41375 -330.41375 -0.015775177 0.041220486 0.042856529 -0.13140255 -330.41375 0 197500 -330.41375 -330.41375 -0.0027932364 -0.0052771419 -9.3577907e-05 -0.0030089894 -330.41375 0 197600 -330.41375 -330.41375 0.00059256464 0.0042997547 -0.0016535496 -0.00086851116 -330.41375 0 197700 -330.41375 -330.41375 1.6763301e-06 1.5138261e-06 2.3005188e-06 1.2146454e-06 -330.41375 0 197800 -330.41375 -330.41375 1.0189617e-08 -3.2063618e-08 3.8988533e-08 2.3643936e-08 -330.41375 0 197848 -330.41375 -330.41375 -1.3143443e-08 -1.1519163e-08 -1.5637004e-08 -1.2274162e-08 -330.41375 0 Loop time of 0.831822 on 1 procs for 1006 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.410829511 -330.41375464 -330.41375464 Force two-norm initial, final = 0.84633 3.49271e-11 Force max component initial, final = 0.734331 1.93685e-11 Final line search alpha, max atom move = 1 1.93685e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69833 | 0.69833 | 0.69833 | 0.0 | 83.95 Neigh | 0.025834 | 0.025834 | 0.025834 | 0.0 | 3.11 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 3.09 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.12 Other | | 0.08075 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 70 Dangerous builds = 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 : 197848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197848 -330.34654 -330.34654 406.80661 269.88783 -94.448673 1044.9807 -330.34654 0 197900 -330.35418 -330.35418 15.216451 25.391154 16.543454 3.7147465 -330.35418 0 198000 -330.35434 -330.35434 -0.5888301 1.3360364 -4.1087253 1.0061985 -330.35434 0 198100 -330.35434 -330.35434 2.5331649 2.5513829 4.0206883 1.0274236 -330.35434 0 198200 -330.35434 -330.35434 -0.045955789 0.22807966 -0.22309571 -0.14285132 -330.35434 0 198300 -330.35434 -330.35434 0.080917702 -0.1280378 0.37300597 -0.0022150637 -330.35434 0 198400 -330.35434 -330.35434 0.00055872895 0.00039086749 -0.0013616148 0.0026469341 -330.35434 0 198500 -330.35434 -330.35434 -3.0006659e-05 -4.1031828e-05 -3.7856942e-05 -1.1131208e-05 -330.35434 0 198600 -330.35434 -330.35434 -3.7480428e-08 -2.7439493e-08 1.0689481e-08 -9.5691272e-08 -330.35434 0 198635 -330.35434 -330.35434 5.0190015e-09 -5.3410151e-09 9.0711676e-09 1.1326852e-08 -330.35434 0 Loop time of 1.06748 on 1 procs for 787 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 = -330.346537193 -330.354342671 -330.354342671 Force two-norm initial, final = 1.39042 3.0518e-11 Force max component initial, final = 1.29399 1.40223e-11 Final line search alpha, max atom move = 1 1.40223e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88972 | 0.88972 | 0.88972 | 0.0 | 83.35 Neigh | 0.041703 | 0.041703 | 0.041703 | 0.0 | 3.91 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 2.01 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.08 Other | | 0.1136 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198635 -330.26489 -330.26489 481.48634 212.33883 -47.067053 1279.1872 -330.26489 0 198700 -330.27577 -330.27577 37.372847 54.532043 25.458863 32.127634 -330.27577 0 198800 -330.27596 -330.27596 -0.72118295 -0.57107896 -0.64784074 -0.94462915 -330.27596 0 198900 -330.27596 -330.27596 -0.95069579 -0.29941405 -1.537788 -1.0148853 -330.27596 0 199000 -330.27596 -330.27596 -0.6180729 -0.98967194 -0.26655898 -0.59798778 -330.27596 0 199100 -330.27596 -330.27596 -0.35668248 -0.49731149 -0.67669919 0.10396324 -330.27596 0 199200 -330.27596 -330.27596 -0.17508252 -0.13570668 0.014713127 -0.404254 -330.27596 0 199300 -330.27596 -330.27596 -0.241168 -0.006612014 -0.35047293 -0.36641906 -330.27596 0 199400 -330.27596 -330.27596 0.013003234 0.014319002 0.031273901 -0.0065832018 -330.27596 0 199500 -330.27596 -330.27596 0.0066232976 0.001295538 0.010517182 0.0080571726 -330.27596 0 199600 -330.27596 -330.27596 0.00036539226 0.00077547324 5.7781577e-05 0.00026292196 -330.27596 0 199700 -330.27596 -330.27596 -2.786944e-07 -4.3876352e-07 -5.4305827e-08 -3.4301386e-07 -330.27596 0 199744 -330.27596 -330.27596 -3.6259773e-08 -1.6222659e-06 -1.6937742e-07 1.682864e-06 -330.27596 0 Loop time of 1.12574 on 1 procs for 1109 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 = -330.26489046 -330.275958061 -330.275958061 Force two-norm initial, final = 1.66846 2.91408e-09 Force max component initial, final = 1.58446 2.08388e-09 Final line search alpha, max atom move = 1 2.08388e-09 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91622 | 0.91622 | 0.91622 | 0.0 | 81.39 Neigh | 0.032192 | 0.032192 | 0.032192 | 0.0 | 2.86 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 2.42 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.10 Other | | 0.1488 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199744 -330.17434 -330.17434 506.36552 141.51305 -6.7759012 1384.3594 -330.17434 0 199800 -330.18665 -330.18665 -3.7725315 -7.36451 -4.8274701 0.87438547 -330.18665 0 199900 -330.18684 -330.18684 0.61278135 -4.3734523 2.5491494 3.662647 -330.18684 0 200000 -330.18684 -330.18684 1.960379 2.3050161 3.5161528 0.059968112 -330.18684 0 200100 -330.18684 -330.18684 0.6944664 0.81441103 0.60144654 0.66754161 -330.18684 0 200200 -330.18684 -330.18684 -0.14915673 -1.0297179 0.26848253 0.31376516 -330.18684 0 200300 -330.18684 -330.18684 -0.043221474 0.21862255 -0.21218243 -0.13610454 -330.18684 0 200400 -330.18684 -330.18684 -0.41679989 -0.4170883 -0.71431861 -0.11899275 -330.18684 0 200500 -330.18684 -330.18684 0.56373375 0.49202523 0.82908488 0.37009113 -330.18684 0 200600 -330.18684 -330.18684 0.003751239 0.00032778764 0.00406787 0.0068580593 -330.18684 0 200691 -330.18684 -330.18684 -0.00017594999 -6.6760654e-05 -0.00016990046 -0.00029118885 -330.18684 0 Loop time of 1.52066 on 1 procs for 947 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 = -330.17434081 -330.186839137 -330.186839137 Force two-norm initial, final = 1.79058 4.96028e-07 Force max component initial, final = 1.7153 3.60702e-07 Final line search alpha, max atom move = 1 3.60702e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 82.05 Neigh | 0.070149 | 0.070149 | 0.070149 | 0.0 | 4.61 Comm | 0.045322 | 0.045322 | 0.045322 | 0.0 | 2.98 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.08 Other | | 0.156 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200691 -330.08182 -330.08182 501.50127 76.370169 20.830612 1407.303 -330.08182 0 200700 -330.09238 -330.09238 -397.3519 -455.78811 112.682 -848.94958 -330.09238 0 200800 -330.09431 -330.09431 2.3782343 0.036612717 2.0892533 5.0088368 -330.09431 0 200900 -330.09432 -330.09432 -1.0523462 -0.96804694 -1.3263882 -0.86260347 -330.09432 0 201000 -330.09432 -330.09432 -0.095686616 -0.14831816 -0.47228482 0.33354313 -330.09432 0 201100 -330.09432 -330.09432 0.034364735 0.25839548 -0.10899568 -0.046305591 -330.09432 0 201200 -330.09432 -330.09432 -0.00072342162 -0.00023454193 -0.0014241352 -0.00051158777 -330.09432 0 201300 -330.09432 -330.09432 9.4571945e-05 -0.00036155551 -2.8462203e-05 0.00067373355 -330.09432 0 201400 -330.09432 -330.09432 1.9641587e-05 2.3025087e-05 1.6179681e-05 1.9719993e-05 -330.09432 0 201488 -330.09432 -330.09432 2.3017458e-08 1.2863457e-08 2.3946706e-08 3.224221e-08 -330.09432 0 Loop time of 1.49554 on 1 procs for 797 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.081823856 -330.094318023 -330.094318023 Force two-norm initial, final = 1.81327 5.2951e-11 Force max component initial, final = 1.74435 3.99545e-11 Final line search alpha, max atom move = 1 3.99545e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 85.17 Neigh | 0.067898 | 0.067898 | 0.067898 | 0.0 | 4.54 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 1.59 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1289 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201488 -329.99259 -329.99259 479.3151 28.004914 38.336889 1371.6035 -329.99259 0 201500 -330.00276 -330.00276 14.513674 15.739024 -13.732159 41.534157 -330.00276 0 201600 -330.00405 -330.00405 0.31888741 6.3778838 -3.399596 -2.0216256 -330.00405 0 201700 -330.00409 -330.00409 0.63766684 0.3722861 0.88868728 0.65202714 -330.00409 0 201800 -330.00409 -330.00409 0.14153608 0.36418768 -0.19183684 0.25225741 -330.00409 0 201900 -330.00409 -330.00409 -0.29367802 -0.34294113 -0.2783077 -0.25978522 -330.00409 0 202000 -330.00409 -330.00409 0.015615891 0.034869673 0.030781343 -0.018803342 -330.00409 0 202100 -330.00409 -330.00409 -0.14802887 -0.17108452 -0.1564412 -0.11656089 -330.00409 0 202162 -330.00409 -330.00409 -0.0046990673 0.015085664 -0.033715782 0.0045329164 -330.00409 0 Loop time of 1.10143 on 1 procs for 674 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.992588399 -330.004088242 -330.004088242 Force two-norm initial, final = 1.76434 5.85978e-05 Force max component initial, final = 1.70073 4.18204e-05 Final line search alpha, max atom move = 1 4.18204e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8185 | 0.8185 | 0.8185 | 0.0 | 74.31 Neigh | 0.091857 | 0.091857 | 0.091857 | 0.0 | 8.34 Comm | 0.078583 | 0.078583 | 0.078583 | 0.0 | 7.13 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.07 Other | | 0.1116 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202162 -329.91041 -329.91041 446.35418 -0.11208697 49.516774 1289.6578 -329.91041 0 202200 -329.91989 -329.91989 12.979541 72.252714 -5.5452105 -27.76888 -329.91989 0 202300 -329.92029 -329.92029 -13.760893 -17.440211 -12.572982 -11.269488 -329.92029 0 202400 -329.9203 -329.9203 -0.10057072 -1.0196555 1.2618259 -0.54388254 -329.9203 0 202478 -329.9203 -329.9203 0.053332509 0.042717102 0.051052891 0.066227534 -329.9203 0 Loop time of 0.315683 on 1 procs for 316 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.910406663 -329.920296939 -329.920296939 Force two-norm initial, final = 1.6579 0.000117818 Force max component initial, final = 1.59971 8.2136e-05 Final line search alpha, max atom move = 1 8.2136e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2321 | 0.2321 | 0.2321 | 0.0 | 73.52 Neigh | 0.044655 | 0.044655 | 0.044655 | 0.0 | 14.15 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 3.57 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.11 Other | | 0.02725 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202478 -329.83759 -329.83759 399.09721 -21.395888 51.409056 1167.2785 -329.83759 0 202500 -329.84502 -329.84502 -62.324864 -3.0330107 -116.58903 -67.35255 -329.84502 0 202600 -329.8455 -329.8455 2.6433884 1.7194232 -6.6250211 12.835763 -329.8455 0 202700 -329.84551 -329.84551 0.74694352 1.3772005 1.1626951 -0.299065 -329.84551 0 202800 -329.84551 -329.84551 -0.12195822 -0.11655176 -0.15547596 -0.093846942 -329.84551 0 202900 -329.84551 -329.84551 -0.0022982783 -0.015465959 0.005279353 0.0032917705 -329.84551 0 203000 -329.84551 -329.84551 -0.0002651844 -0.00017926007 0.00023326876 -0.00084956188 -329.84551 0 203100 -329.84551 -329.84551 4.5184438e-05 -3.3981012e-06 0.00010703424 3.1917172e-05 -329.84551 0 203200 -329.84551 -329.84551 3.7456371e-07 -2.5917953e-06 3.9822028e-06 -2.6671638e-07 -329.84551 0 203300 -329.84551 -329.84551 1.4376461e-08 -1.6152814e-10 5.3549857e-08 -1.0258946e-08 -329.84551 0 203345 -329.84551 -329.84551 -7.6039988e-09 -1.2644861e-08 -5.7713425e-09 -4.395793e-09 -329.84551 0 Loop time of 0.951779 on 1 procs for 867 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.837585806 -329.845514459 -329.845514459 Force two-norm initial, final = 1.50027 1.87727e-11 Force max component initial, final = 1.44842 1.56984e-11 Final line search alpha, max atom move = 1 1.56984e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81711 | 0.81711 | 0.81711 | 0.0 | 85.85 Neigh | 0.039188 | 0.039188 | 0.039188 | 0.0 | 4.12 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 2.51 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.09 Other | | 0.07052 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203345 -329.77486 -329.77486 337.26068 -44.726538 42.404071 1014.1045 -329.77486 0 203400 -329.78064 -329.78064 -30.258673 -11.952402 -118.44508 39.621461 -329.78064 0 203500 -329.78075 -329.78075 -0.33635032 -7.883393 0.69678849 6.1775535 -329.78075 0 203600 -329.78075 -329.78075 1.7458942 1.7470769 0.6743329 2.8162728 -329.78075 0 203700 -329.78075 -329.78075 0.045227391 0.017217812 0.10939889 0.0090654652 -329.78075 0 203800 -329.78075 -329.78075 -0.0051619304 -0.036229941 0.025112899 -0.0043687488 -329.78075 0 203900 -329.78075 -329.78075 -0.0036138821 -0.04089788 0.047224743 -0.01716851 -329.78075 0 204000 -329.78075 -329.78075 0.00073599581 0.00046304661 0.00097717204 0.00076776876 -329.78075 0 204100 -329.78075 -329.78075 -1.9126928e-07 -1.6594522e-05 1.0297728e-05 5.722987e-06 -329.78075 0 204128 -329.78075 -329.78075 -4.4869856e-09 -3.3439837e-09 -5.3399154e-09 -4.7770577e-09 -329.78075 0 Loop time of 1.3753 on 1 procs for 783 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 = -329.774856203 -329.780751793 -329.780751793 Force two-norm initial, final = 1.30376 2.70164e-11 Force max component initial, final = 1.25877 6.62987e-12 Final line search alpha, max atom move = 1 6.62987e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 80.01 Neigh | 0.12168 | 0.12168 | 0.12168 | 0.0 | 8.85 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 2.53 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.1174 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204128 -329.72202 -329.72202 270.28321 -62.02179 27.872995 844.99842 -329.72202 0 204200 -329.72604 -329.72604 -3.0064791 -4.568593 2.1019405 -6.5527849 -329.72604 0 204300 -329.72608 -329.72608 -0.23338364 -0.20797731 -0.22813706 -0.26403655 -329.72608 0 204400 -329.72608 -329.72608 -0.28826555 -0.20859771 -0.6361913 -0.020007648 -329.72608 0 204500 -329.72608 -329.72608 0.068833013 0.20865911 0.070101884 -0.072261955 -329.72608 0 204600 -329.72608 -329.72608 0.0057065621 -0.002445449 -0.0068607768 0.026425912 -329.72608 0 204700 -329.72608 -329.72608 0.00078241523 0.001867464 0.00059568195 -0.00011590031 -329.72608 0 204800 -329.72608 -329.72608 0.00082592035 0.0010732893 2.8333815e-05 0.0013761379 -329.72608 0 204900 -329.72608 -329.72608 6.7455468e-09 3.2280106e-07 6.2007587e-08 -3.6457201e-07 -329.72608 0 205000 -329.72608 -329.72608 6.2301327e-09 7.9361991e-09 5.3648312e-09 5.3893678e-09 -329.72608 0 205033 -329.72608 -329.72608 -2.7486531e-09 -1.4649359e-09 3.5782787e-10 -7.1388513e-09 -329.72608 0 Loop time of 1.17614 on 1 procs for 905 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722020668 -329.726081599 -329.726081599 Force two-norm initial, final = 1.08753 1.20532e-11 Force max component initial, final = 1.04917 8.86284e-12 Final line search alpha, max atom move = 1 8.86284e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91383 | 0.91383 | 0.91383 | 0.0 | 77.70 Neigh | 0.10988 | 0.10988 | 0.10988 | 0.0 | 9.34 Comm | 0.021596 | 0.021596 | 0.021596 | 0.0 | 1.84 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.1298 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205033 -329.67884 -329.67884 207.90809 -62.387743 13.822322 672.28969 -329.67884 0 205100 -329.68138 -329.68138 2.5467032 1.6971987 2.6770663 3.2658447 -329.68138 0 205200 -329.68141 -329.68141 -0.55824989 -0.68293014 -1.1689687 0.17714917 -329.68141 0 205300 -329.68141 -329.68141 -0.64539591 -0.4008546 -0.49017992 -1.0451532 -329.68141 0 205400 -329.68141 -329.68141 -0.060039666 0.079650902 -0.17100149 -0.088768414 -329.68141 0 205500 -329.68141 -329.68141 0.040599245 0.049453028 0.023255415 0.049089292 -329.68141 0 205600 -329.68141 -329.68141 -7.6282453e-05 0.00058014934 0.00019552653 -0.0010045232 -329.68141 0 205689 -329.68141 -329.68141 -2.2433424e-07 4.5567893e-07 -5.0063075e-07 -6.2805089e-07 -329.68141 0 Loop time of 0.971196 on 1 procs for 656 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 = -329.678841629 -329.681411079 -329.681411079 Force two-norm initial, final = 0.866257 3.34317e-09 Force max component initial, final = 0.834919 7.79914e-10 Final line search alpha, max atom move = 1 7.79914e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81101 | 0.81101 | 0.81101 | 0.0 | 83.51 Neigh | 0.023858 | 0.023858 | 0.023858 | 0.0 | 2.46 Comm | 0.030995 | 0.030995 | 0.030995 | 0.0 | 3.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.06 Other | | 0.1046 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205689 -329.64547 -329.64547 155.23427 -41.035789 3.5517607 503.18683 -329.64547 0 205700 -329.64676 -329.64676 -27.022725 -6.2095936 -34.171552 -40.687031 -329.64676 0 205800 -329.64692 -329.64692 -1.0320303 -0.46135762 -0.89999821 -1.734735 -329.64692 0 205900 -329.64692 -329.64692 0.43633692 1.2222287 -0.29390022 0.3806823 -329.64692 0 206000 -329.64692 -329.64692 0.71036017 1.3949341 0.15879066 0.57735576 -329.64692 0 206100 -329.64692 -329.64692 0.2576023 0.24190308 0.23136632 0.29953749 -329.64692 0 206200 -329.64692 -329.64692 0.0012454516 0.0044956907 0.0082199316 -0.0089792674 -329.64692 0 206300 -329.64692 -329.64692 0.00040600448 0.0007750712 0.00023678216 0.00020616007 -329.64692 0 206400 -329.64692 -329.64692 8.7260194e-06 1.108056e-05 5.8120736e-06 9.2854245e-06 -329.64692 0 206500 -329.64692 -329.64692 -1.5516668e-07 -1.9664444e-07 -1.0929235e-07 -1.5956326e-07 -329.64692 0 206557 -329.64692 -329.64692 6.7000226e-10 6.5516797e-10 -8.1499283e-10 2.1698316e-09 -329.64692 0 Loop time of 0.874346 on 1 procs for 868 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645471384 -329.646922365 -329.646922365 Force two-norm initial, final = 0.647771 3.9092e-12 Force max component initial, final = 0.625021 2.69505e-12 Final line search alpha, max atom move = 1 2.69505e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73926 | 0.73926 | 0.73926 | 0.0 | 84.55 Neigh | 0.036082 | 0.036082 | 0.036082 | 0.0 | 4.13 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 2.30 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07789 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206557 -329.62252 -329.62252 109.50015 -7.7495573 -1.950152 338.20017 -329.62252 0 206600 -329.62317 -329.62317 -3.9672758 6.2893594 0.49351201 -18.684699 -329.62317 0 206700 -329.62319 -329.62319 -0.17434272 -0.33657195 -0.097343788 -0.089112434 -329.62319 0 206800 -329.62319 -329.62319 0.15346474 -0.054401155 0.044954761 0.46984062 -329.62319 0 206900 -329.62319 -329.62319 0.081596791 0.093339101 -0.021535239 0.17298651 -329.62319 0 207000 -329.62319 -329.62319 -0.00034566428 -0.0003155406 -0.00043241656 -0.00028903569 -329.62319 0 207100 -329.62319 -329.62319 4.4400791e-07 -2.8053256e-07 1.6766323e-07 1.4448931e-06 -329.62319 0 207119 -329.62319 -329.62319 -3.3555862e-09 3.6894272e-07 -7.7000658e-07 3.909971e-07 -329.62319 0 Loop time of 0.4081 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 = -329.622520684 -329.623190598 -329.623190598 Force two-norm initial, final = 0.434359 1.17169e-09 Force max component initial, final = 0.420144 9.56681e-10 Final line search alpha, max atom move = 1 9.56681e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34175 | 0.34175 | 0.34175 | 0.0 | 83.74 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 3.88 Comm | 0.012593 | 0.012593 | 0.012593 | 0.0 | 3.09 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.12 Other | | 0.03732 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 207119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207119 -329.61076 -329.61076 59.959067 11.192963 -2.9845446 171.66878 -329.61076 0 207200 -329.61095 -329.61095 0.25750021 -0.53091414 -0.58197204 1.8853868 -329.61095 0 207300 -329.61095 -329.61095 -0.18780831 -0.73753763 0.24885081 -0.074738106 -329.61095 0 207400 -329.61095 -329.61095 -0.45942629 -0.26502415 -0.25131868 -0.86193604 -329.61095 0 207500 -329.61095 -329.61095 -0.0066298211 -0.0062226082 -0.015858165 0.0021913094 -329.61095 0 207573 -329.61095 -329.61095 0.011054677 0.0037410623 0.0044747927 0.024948175 -329.61095 0 Loop time of 0.489313 on 1 procs for 454 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.610764661 -329.610950891 -329.610950891 Force two-norm initial, final = 0.221391 5.02119e-05 Force max component initial, final = 0.213284 3.09959e-05 Final line search alpha, max atom move = 1 3.09959e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4198 | 0.4198 | 0.4198 | 0.0 | 85.79 Neigh | 0.012871 | 0.012871 | 0.012871 | 0.0 | 2.63 Comm | 0.010991 | 0.010991 | 0.010991 | 0.0 | 2.25 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.09 Other | | 0.04514 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 207573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207573 -329.61065 -329.61065 0.38016604 1.2123012 -1.2314997 1.1596966 -329.61065 0 207600 -329.61066 -329.61066 0.067671922 -0.029930385 -0.40771212 0.64065827 -329.61066 0 207700 -329.61066 -329.61066 -0.15697977 -0.14674268 -1.2878472 0.96365056 -329.61066 0 207800 -329.61066 -329.61066 -0.019198285 0.18927195 0.050872323 -0.29773913 -329.61066 0 207900 -329.61066 -329.61066 -0.29193984 -0.16608333 -0.34742863 -0.36230758 -329.61066 0 208000 -329.61066 -329.61066 0.0034552475 -0.033014955 0.022480535 0.020900162 -329.61066 0 208100 -329.61066 -329.61066 0.00022845626 0.0013636452 0.00065240211 -0.0013306785 -329.61066 0 208200 -329.61066 -329.61066 0.00011583446 -0.00031590601 -0.00021737139 0.00088078079 -329.61066 0 208300 -329.61066 -329.61066 2.194748e-06 2.0770631e-06 1.4503181e-06 3.0568627e-06 -329.61066 0 208366 -329.61066 -329.61066 -1.1237362e-09 5.5533475e-09 -8.1200984e-09 -8.0445767e-10 -329.61066 0 Loop time of 0.78785 on 1 procs for 793 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.610649117 -329.610662436 -329.610662436 Force two-norm initial, final = 0.0155415 1.43782e-11 Force max component initial, final = 0.00573298 1.00891e-11 Final line search alpha, max atom move = 1 1.00891e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69118 | 0.69118 | 0.69118 | 0.0 | 87.73 Neigh | 0.0022862 | 0.0022862 | 0.0022862 | 0.0 | 0.29 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 3.78 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.06375 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208366 -329.62217 -329.62217 -57.830989 -10.361992 0.87674199 -164.00772 -329.62217 0 208400 -329.62233 -329.62233 -8.6831521 -14.107908 -1.1556759 -10.785872 -329.62233 0 208500 -329.62234 -329.62234 0.25721628 0.15859741 0.30061299 0.31243844 -329.62234 0 208600 -329.62234 -329.62234 0.18381414 0.17242925 0.15805276 0.22096041 -329.62234 0 208700 -329.62234 -329.62234 -0.03867608 -0.044343435 -0.078232547 0.0065477415 -329.62234 0 208800 -329.62234 -329.62234 1.5626859e-05 -0.0001812571 -4.2421625e-05 0.0002705593 -329.62234 0 208891 -329.62234 -329.62234 1.226989e-06 -1.6696222e-05 1.790754e-05 2.469649e-06 -329.62234 0 Loop time of 0.53899 on 1 procs for 525 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.622166553 -329.622339344 -329.622339344 Force two-norm initial, final = 0.211266 3.08985e-08 Force max component initial, final = 0.203777 2.22484e-08 Final line search alpha, max atom move = 1 2.22484e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48462 | 0.48462 | 0.48462 | 0.0 | 89.91 Neigh | 0.0069263 | 0.0069263 | 0.0069263 | 0.0 | 1.29 Comm | 0.011571 | 0.011571 | 0.011571 | 0.0 | 2.15 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.03531 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 208891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208891 -329.64493 -329.64493 -102.99866 5.5444274 0.81266782 -315.35307 -329.64493 0 208900 -329.64543 -329.64543 -43.856225 0.75791963 -70.252363 -62.07423 -329.64543 0 209000 -329.64555 -329.64555 -3.9834903 -8.1991109 -5.5546749 1.8033149 -329.64555 0 209100 -329.64555 -329.64555 -0.61403562 0.1936206 -0.79245946 -1.243268 -329.64555 0 209200 -329.64555 -329.64555 0.056208123 -0.325678 0.13252016 0.36178221 -329.64555 0 209300 -329.64555 -329.64555 0.13949214 0.24159802 0.022295779 0.15458262 -329.64555 0 209400 -329.64555 -329.64555 0.0042327478 -0.0061279414 0.0040267825 0.014799402 -329.64555 0 209500 -329.64555 -329.64555 0.00056016161 -0.0010156712 0.0022898826 0.00040627344 -329.64555 0 209600 -329.64555 -329.64555 2.3257524e-06 -0.000135075 0.00026816225 -0.00012611 -329.64555 0 209700 -329.64555 -329.64555 -3.9143086e-07 -2.6653246e-07 -2.9463022e-07 -6.1312991e-07 -329.64555 0 209791 -329.64555 -329.64555 2.4323593e-08 -1.7068942e-08 -6.4684228e-09 9.6508145e-08 -329.64555 0 Loop time of 1.12134 on 1 procs for 900 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 = -329.644928388 -329.645550339 -329.645550339 Force two-norm initial, final = 0.404977 1.22996e-10 Force max component initial, final = 0.3918 1.19907e-10 Final line search alpha, max atom move = 1 1.19907e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92078 | 0.92078 | 0.92078 | 0.0 | 82.11 Neigh | 0.064135 | 0.064135 | 0.064135 | 0.0 | 5.72 Comm | 0.062535 | 0.062535 | 0.062535 | 0.0 | 5.58 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.07277 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 209791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209791 -329.67827 -329.67827 -141.58062 36.53101 -3.3732894 -457.89958 -329.67827 0 209800 -329.67933 -329.67933 -26.841497 -14.063062 -57.06546 -9.395969 -329.67933 0 209900 -329.67959 -329.67959 -2.4769565 0.65757012 -8.0328541 -0.055585452 -329.67959 0 210000 -329.6796 -329.6796 0.027194832 0.29368769 -0.14484561 -0.067257591 -329.6796 0 210100 -329.6796 -329.6796 0.50679202 0.7462992 -0.12835294 0.9024298 -329.6796 0 210200 -329.6796 -329.6796 0.014231384 -0.14928949 0.011642687 0.18034095 -329.6796 0 210300 -329.6796 -329.6796 0.0042264537 0.0046038334 0.00064142066 0.0074341069 -329.6796 0 210400 -329.6796 -329.6796 1.194729e-05 5.0060957e-06 -0.00014638479 0.00017722057 -329.6796 0 210500 -329.6796 -329.6796 1.2035371e-05 -9.9276246e-06 3.5926095e-07 4.5674475e-05 -329.6796 0 210577 -329.6796 -329.6796 -1.5087815e-09 4.9194432e-08 -2.3010281e-08 -3.0710495e-08 -329.6796 0 Loop time of 0.66061 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678265829 -329.679598184 -329.679598184 Force two-norm initial, final = 0.589563 8.01474e-11 Force max component initial, final = 0.568848 6.11025e-11 Final line search alpha, max atom move = 1 6.11025e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54002 | 0.54002 | 0.54002 | 0.0 | 81.75 Neigh | 0.035363 | 0.035363 | 0.035363 | 0.0 | 5.35 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 3.18 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.12 Other | | 0.06327 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210577 -329.72167 -329.72167 -185.77166 55.687502 -12.089167 -600.91331 -329.72167 0 210600 -329.72386 -329.72386 8.3807815 12.716928 16.116101 -3.6906845 -329.72386 0 210700 -329.72401 -329.72401 2.4841337 2.4134427 2.5813035 2.4576549 -329.72401 0 210800 -329.72401 -329.72401 0.036775741 -0.3670913 0.80640236 -0.32898384 -329.72401 0 210900 -329.72401 -329.72401 0.17590032 0.96822856 -0.76690951 0.3263819 -329.72401 0 211000 -329.72401 -329.72401 -0.015281855 -0.021596132 -0.045947338 0.021697906 -329.72401 0 211100 -329.72401 -329.72401 -0.0033454496 0.047768715 -0.05452717 -0.0032778938 -329.72401 0 211200 -329.72401 -329.72401 0.0058854769 0.006020779 0.0081050421 0.0035306097 -329.72401 0 211300 -329.72401 -329.72401 -2.5925138e-06 -5.5915826e-05 -0.00015111198 0.00019925027 -329.72401 0 211400 -329.72401 -329.72401 1.1453336e-08 -1.6230854e-07 1.4512767e-07 5.1540874e-08 -329.72401 0 211500 -329.72401 -329.72401 8.3867461e-09 6.2132501e-09 1.979167e-08 -8.4468185e-10 -329.72401 0 211595 -329.72401 -329.72401 2.4333417e-09 9.0768937e-10 7.2315896e-10 5.6691768e-09 -329.72401 0 Loop time of 1.0378 on 1 procs for 1018 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.721667238 -329.724009976 -329.724009976 Force two-norm initial, final = 0.774373 7.65615e-12 Force max component initial, final = 0.746414 7.04245e-12 Final line search alpha, max atom move = 1 7.04245e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8626 | 0.8626 | 0.8626 | 0.0 | 83.12 Neigh | 0.037604 | 0.037604 | 0.037604 | 0.0 | 3.62 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 2.64 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.10 Other | | 0.1089 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 87 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 : 211595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211595 -329.77515 -329.77515 -239.8047 52.371123 -24.44695 -747.33827 -329.77515 0 211600 -329.77786 -329.77786 -159.12321 -542.37519 -6.4684494 71.474003 -329.77786 0 211700 -329.77885 -329.77885 -15.258505 6.8746412 -29.427588 -23.222568 -329.77885 0 211800 -329.77885 -329.77885 -0.41734707 -0.77201237 -0.76040782 0.28037899 -329.77885 0 211900 -329.77885 -329.77885 -0.25734788 -0.91712727 0.19387964 -0.048796008 -329.77885 0 212000 -329.77885 -329.77885 0.019956497 0.15626662 -0.15385952 0.057462385 -329.77885 0 212100 -329.77885 -329.77885 -9.3207254e-05 -0.00086028262 0.00067663595 -9.5975094e-05 -329.77885 0 212135 -329.77885 -329.77885 -1.6403156e-06 0.00032800719 0.00031425694 -0.00064718508 -329.77885 0 Loop time of 0.82665 on 1 procs for 540 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775149624 -329.778852104 -329.778852104 Force two-norm initial, final = 0.961311 1.1275e-06 Force max component initial, final = 0.92813 8.03828e-07 Final line search alpha, max atom move = 1 8.03828e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73844 | 0.73844 | 0.73844 | 0.0 | 89.33 Neigh | 0.034374 | 0.034374 | 0.034374 | 0.0 | 4.16 Comm | 0.01375 | 0.01375 | 0.01375 | 0.0 | 1.66 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.06 Other | | 0.03943 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212135 -329.83925 -329.83925 -298.85055 32.296378 -37.648432 -891.19959 -329.83925 0 212200 -329.84455 -329.84455 14.858079 43.223842 4.2250852 -2.87469 -329.84455 0 212300 -329.84463 -329.84463 -0.49131174 -0.28155957 -0.47397943 -0.71839621 -329.84463 0 212400 -329.84464 -329.84464 -0.68443185 -0.90360314 -0.63146278 -0.51822964 -329.84464 0 212500 -329.84464 -329.84464 -0.053679259 -0.00538783 -0.056215564 -0.099434382 -329.84464 0 212600 -329.84464 -329.84464 0.030303899 0.026776486 0.0098128025 0.054322408 -329.84464 0 212700 -329.84464 -329.84464 -0.013232477 -0.015345352 -0.017353015 -0.0069990647 -329.84464 0 212800 -329.84464 -329.84464 0.0102267 0.010034947 0.011095461 0.0095496943 -329.84464 0 212900 -329.84464 -329.84464 -2.1010202e-05 -0.00026974909 -0.0004096284 0.00061634689 -329.84464 0 212915 -329.84464 -329.84464 0.0014370617 0.00056922906 0.0020417155 0.0017002407 -329.84464 0 Loop time of 0.980703 on 1 procs for 780 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 = -329.839245529 -329.844635796 -329.844635796 Force two-norm initial, final = 1.14447 3.39092e-06 Force max component initial, final = 1.10654 2.53437e-06 Final line search alpha, max atom move = 1 2.53437e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79407 | 0.79407 | 0.79407 | 0.0 | 80.97 Neigh | 0.04935 | 0.04935 | 0.04935 | 0.0 | 5.03 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 3.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.1042 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212915 -329.9145 -329.9145 -351.42886 8.5628154 -46.452877 -1016.3965 -329.9145 0 213000 -329.92167 -329.92167 -12.888466 -20.514369 10.535922 -28.68695 -329.92167 0 213100 -329.92171 -329.92171 2.0723198 -0.30227828 4.2462826 2.2729552 -329.92171 0 213200 -329.92171 -329.92171 0.50212541 0.14446649 0.48996973 0.87194001 -329.92171 0 213300 -329.92171 -329.92171 0.4365505 0.44984639 0.54896472 0.31084039 -329.92171 0 213400 -329.92171 -329.92171 -0.00018235639 0.0063534754 0.0051012611 -0.012001806 -329.92171 0 213500 -329.92171 -329.92171 1.2411843e-05 -0.00010666337 0.00044471405 -0.00030081515 -329.92171 0 213552 -329.92171 -329.92171 1.0419118e-05 -0.0001964405 0.0002957898 -6.8091952e-05 -329.92171 0 Loop time of 0.766835 on 1 procs for 637 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 = -329.914495224 -329.921713719 -329.921713719 Force two-norm initial, final = 1.30489 4.53695e-07 Force max component initial, final = 1.26162 3.67039e-07 Final line search alpha, max atom move = 1 3.67039e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61854 | 0.61854 | 0.61854 | 0.0 | 80.66 Neigh | 0.053292 | 0.053292 | 0.053292 | 0.0 | 6.95 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.58 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.0744 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 131 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213552 -330.00032 -330.00032 -384.95199 -7.1273501 -45.608705 -1102.1199 -330.00032 0 213600 -330.00884 -330.00884 -36.047233 -87.083453 29.209628 -50.267875 -330.00884 0 213700 -330.00915 -330.00915 0.29494266 8.2472905 -15.641095 8.2786328 -330.00915 0 213800 -330.00916 -330.00916 -1.2926368 -0.12281897 -2.2737018 -1.4813898 -330.00916 0 213900 -330.00916 -330.00916 -0.90418026 -1.3573128 0.58045365 -1.9356816 -330.00916 0 214000 -330.00916 -330.00916 0.069609097 -0.0043855761 0.16146065 0.051752217 -330.00916 0 214100 -330.00916 -330.00916 0.15353888 0.22944646 0.15622028 0.07494989 -330.00916 0 214200 -330.00916 -330.00916 0.24603694 0.17253073 0.26080157 0.30477854 -330.00916 0 214300 -330.00916 -330.00916 -0.036396432 -0.052594517 -0.046936752 -0.0096580253 -330.00916 0 214400 -330.00916 -330.00916 -0.001391539 -0.0063311215 0.00013833814 0.0020181665 -330.00916 0 214500 -330.00916 -330.00916 -2.4278585e-06 1.4907841e-05 -3.2470291e-05 1.0278875e-05 -330.00916 0 214600 -330.00916 -330.00916 -5.9767074e-06 -2.2221001e-06 -9.6766769e-06 -6.0313452e-06 -330.00916 0 214700 -330.00916 -330.00916 1.3240934e-08 1.4625383e-08 1.3793705e-08 1.1303716e-08 -330.00916 0 214778 -330.00916 -330.00916 1.1379901e-08 1.2035861e-08 6.7544142e-10 2.1428401e-08 -330.00916 0 Loop time of 1.15592 on 1 procs for 1226 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 = -330.000323841 -330.009159604 -330.009159604 Force two-norm initial, final = 1.41597 3.0817e-11 Force max component initial, final = 1.36757 2.65939e-11 Final line search alpha, max atom move = 1 2.65939e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97204 | 0.97204 | 0.97204 | 0.0 | 84.09 Neigh | 0.03563 | 0.03563 | 0.03563 | 0.0 | 3.08 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 2.72 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.11 Other | | 0.1153 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214778 -330.09402 -330.09402 -398.44399 -20.834786 -35.478465 -1139.0187 -330.09402 0 214800 -330.1033 -330.1033 -21.042403 -33.971599 -31.665563 2.5099519 -330.1033 0 214900 -330.10398 -330.10398 -9.7204235 -8.9897307 -5.3535727 -14.817967 -330.10398 0 215000 -330.10398 -330.10398 -1.3660798 -2.984723 -1.9139682 0.80045174 -330.10398 0 215100 -330.10398 -330.10398 -0.51718192 -1.3417578 1.1201672 -1.3299552 -330.10398 0 215200 -330.10398 -330.10398 0.016493625 0.022788948 0.034724796 -0.0080328703 -330.10398 0 215300 -330.10398 -330.10398 -0.0032785941 -0.059535108 -0.00089453214 0.050593858 -330.10398 0 215400 -330.10398 -330.10398 -0.0047042822 -0.0064078394 -0.0038497955 -0.0038552116 -330.10398 0 215500 -330.10398 -330.10398 3.2689138e-07 -4.5195699e-06 3.9497507e-05 -3.3997263e-05 -330.10398 0 215578 -330.10398 -330.10398 -8.8226388e-08 -5.5342989e-08 -1.0770434e-07 -1.0163183e-07 -330.10398 0 Loop time of 0.664741 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.094020002 -330.103984639 -330.103984639 Force two-norm initial, final = 1.46537 1.96537e-10 Force max component initial, final = 1.41285 1.33552e-10 Final line search alpha, max atom move = 1 1.33552e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53943 | 0.53943 | 0.53943 | 0.0 | 81.15 Neigh | 0.040071 | 0.040071 | 0.040071 | 0.0 | 6.03 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 3.25 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.12 Other | | 0.06269 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215578 -330.19092 -330.19092 -399.06737 -48.304568 -19.827855 -1129.0697 -330.19092 0 215600 -330.20068 -330.20068 14.404021 2.6592261 32.829713 7.7231235 -330.20068 0 215700 -330.20137 -330.20137 -9.1273698 -26.740352 4.7708624 -5.4126201 -330.20137 0 215800 -330.20138 -330.20138 -0.19843427 -0.45509006 -0.48863187 0.34841913 -330.20138 0 215900 -330.20138 -330.20138 0.36115982 0.21159079 0.21898095 0.65290771 -330.20138 0 216000 -330.20138 -330.20138 0.029183852 0.00062904365 0.076351696 0.010570815 -330.20138 0 216100 -330.20138 -330.20138 0.115425 -0.037694818 0.24181768 0.14215213 -330.20138 0 216200 -330.20138 -330.20138 0.03106443 0.071106411 0.024004009 -0.0019171287 -330.20138 0 216300 -330.20138 -330.20138 -0.038779625 -0.045634491 -0.037466037 -0.033238347 -330.20138 0 216400 -330.20138 -330.20138 0.00010070189 9.3334814e-05 0.00012751639 8.1254466e-05 -330.20138 0 216500 -330.20138 -330.20138 -7.8580787e-09 -2.9674783e-08 1.668512e-08 -1.0584572e-08 -330.20138 0 216580 -330.20138 -330.20138 -2.7496952e-09 -1.7291163e-09 -4.9783109e-09 -1.5416584e-09 -330.20138 0 Loop time of 1.33733 on 1 procs for 1002 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 = -330.190921748 -330.201383781 -330.201383781 Force two-norm initial, final = 1.45571 1.20227e-11 Force max component initial, final = 1.40001 6.17081e-12 Final line search alpha, max atom move = 1 6.17081e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 82.47 Neigh | 0.072844 | 0.072844 | 0.072844 | 0.0 | 5.45 Comm | 0.026446 | 0.026446 | 0.026446 | 0.0 | 1.98 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.08 Other | | 0.134 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216580 -330.28501 -330.28501 -383.20856 -87.931565 3.761256 -1065.4554 -330.28501 0 216600 -330.29438 -330.29438 -16.709046 -33.580995 -15.190111 -1.3560331 -330.29438 0 216700 -330.29506 -330.29506 -0.67472434 -1.0701744 -1.1592834 0.2052848 -330.29506 0 216800 -330.29507 -330.29507 1.0337778 0.54324623 0.9934007 1.5646866 -330.29507 0 216900 -330.29507 -330.29507 -1.0649531 -0.31688108 -1.1821177 -1.6958605 -330.29507 0 217000 -330.29507 -330.29507 -0.19241651 -0.26486452 -0.18052759 -0.13185743 -330.29507 0 217100 -330.29507 -330.29507 -0.088435299 -0.082260142 -0.12043991 -0.062605846 -330.29507 0 217200 -330.29507 -330.29507 -0.021976582 -0.034559693 -0.02067992 -0.010690132 -330.29507 0 217300 -330.29507 -330.29507 7.036989e-05 -0.00037335048 -0.00038351668 0.00096797683 -330.29507 0 217400 -330.29507 -330.29507 -1.1340835e-05 -1.2350661e-05 -1.0632512e-05 -1.1039332e-05 -330.29507 0 217444 -330.29507 -330.29507 1.4899709e-09 5.7281877e-09 1.1542824e-08 -1.2801099e-08 -330.29507 0 Loop time of 1.17869 on 1 procs for 864 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285011787 -330.295071619 -330.295071619 Force two-norm initial, final = 1.37891 3.15366e-11 Force max component initial, final = 1.32068 1.58716e-11 Final line search alpha, max atom move = 1 1.58716e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97299 | 0.97299 | 0.97299 | 0.0 | 82.55 Neigh | 0.031397 | 0.031397 | 0.031397 | 0.0 | 2.66 Comm | 0.051189 | 0.051189 | 0.051189 | 0.0 | 4.34 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.122 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217444 -330.36885 -330.36885 -338.09532 -126.49414 39.125086 -926.91689 -330.36885 0 217500 -330.3771 -330.3771 15.488955 -11.30378 85.739144 -27.968499 -330.3771 0 217600 -330.37724 -330.37724 -0.24853098 0.83629962 -1.1603378 -0.42155474 -330.37724 0 217700 -330.37724 -330.37724 -1.2272787 -2.2647712 -0.45192364 -0.96514139 -330.37724 0 217800 -330.37724 -330.37724 0.44672524 0.16378496 0.60487231 0.57151846 -330.37724 0 217900 -330.37724 -330.37724 -0.054914099 -0.21729299 0.084896726 -0.032346029 -330.37724 0 218000 -330.37724 -330.37724 -0.039262044 0.02590514 -0.084722084 -0.05896919 -330.37724 0 218100 -330.37724 -330.37724 -0.040846288 -0.040985597 -0.069334082 -0.012219185 -330.37724 0 218200 -330.37724 -330.37724 0.00026935171 0.00095445097 7.1743401e-05 -0.00021813923 -330.37724 0 218300 -330.37724 -330.37724 0.00013344861 0.00014497062 0.00016738541 8.7989801e-05 -330.37724 0 218400 -330.37724 -330.37724 -8.9451401e-08 1.2825537e-07 2.944723e-08 -4.260568e-07 -330.37724 0 218466 -330.37724 -330.37724 3.764292e-09 5.2291785e-09 2.6979678e-09 3.3657297e-09 -330.37724 0 Loop time of 1.09795 on 1 procs for 1022 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368854447 -330.377239988 -330.377239988 Force two-norm initial, final = 1.20882 1.30527e-11 Force max component initial, final = 1.14859 6.47692e-12 Final line search alpha, max atom move = 1 6.47692e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9173 | 0.9173 | 0.9173 | 0.0 | 83.55 Neigh | 0.040162 | 0.040162 | 0.040162 | 0.0 | 3.66 Comm | 0.027929 | 0.027929 | 0.027929 | 0.0 | 2.54 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.10 Other | | 0.1112 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218466 -330.43414 -330.43414 -251.0575 -151.01271 82.447007 -684.60681 -330.43414 0 218500 -330.43912 -330.43912 -56.810049 -79.446575 -32.470115 -58.513457 -330.43912 0 218600 -330.43941 -330.43941 13.945261 14.701463 14.423469 12.710852 -330.43941 0 218700 -330.43942 -330.43942 -0.83742407 -0.78386522 0.42502338 -2.1534304 -330.43942 0 218800 -330.43942 -330.43942 -1.333868 -0.91418896 -0.59383769 -2.4935773 -330.43942 0 218900 -330.43942 -330.43942 -0.34607408 -0.33640308 -0.33195847 -0.36986069 -330.43942 0 219000 -330.43942 -330.43942 3.027986e-06 1.9781267e-05 -0.00031332354 0.00030262623 -330.43942 0 219086 -330.43942 -330.43942 2.9419441e-05 2.5852089e-05 4.2613522e-05 1.9792712e-05 -330.43942 0 Loop time of 0.673017 on 1 procs for 620 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 = -330.434143258 -330.439423811 -330.439423811 Force two-norm initial, final = 0.911455 8.16838e-08 Force max component initial, final = 0.848088 5.27675e-08 Final line search alpha, max atom move = 1 5.27675e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49607 | 0.49607 | 0.49607 | 0.0 | 73.71 Neigh | 0.057926 | 0.057926 | 0.057926 | 0.0 | 8.61 Comm | 0.017299 | 0.017299 | 0.017299 | 0.0 | 2.57 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.1009 | | | 15.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219086 -330.47412 -330.47412 -123.44793 -149.86776 126.27835 -346.75437 -330.47412 0 219100 -330.47545 -330.47545 -4.1428665 -2.487608 -18.810477 8.8694858 -330.47545 0 219200 -330.47577 -330.47577 3.1741653 0.10284274 6.8489497 2.5707035 -330.47577 0 219300 -330.47577 -330.47577 0.11005979 -0.89787463 2.549415 -1.321361 -330.47577 0 219400 -330.47577 -330.47577 0.065183477 0.077344861 0.051490889 0.066714682 -330.47577 0 219500 -330.47578 -330.47578 0.023891361 0.029435169 0.025373336 0.016865576 -330.47578 0 219527 -330.47578 -330.47578 -3.3548651e-05 -0.00011645859 -0.0011426987 0.0011585113 -330.47578 0 Loop time of 0.523827 on 1 procs for 441 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 = -330.474115382 -330.47577501 -330.47577501 Force two-norm initial, final = 0.512157 2.36465e-06 Force max component initial, final = 0.429459 1.43503e-06 Final line search alpha, max atom move = 1 1.43503e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42152 | 0.42152 | 0.42152 | 0.0 | 80.47 Neigh | 0.030182 | 0.030182 | 0.030182 | 0.0 | 5.76 Comm | 0.012485 | 0.012485 | 0.012485 | 0.0 | 2.38 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.09 Other | | 0.05909 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 81 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 : 219527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219527 -330.48658 -330.48658 0.55845665 -148.616 171.04756 -20.756195 -330.48658 0 219600 -330.48671 -330.48671 -4.6587749 -4.3636029 1.072898 -10.68562 -330.48671 0 219700 -330.48672 -330.48672 0.97203666 4.6307438 -0.82860404 -0.88602975 -330.48672 0 219800 -330.48672 -330.48672 0.44403148 -0.51950875 -0.26979727 2.1214005 -330.48672 0 219900 -330.48672 -330.48672 0.0095381666 0.012755316 0.011283278 0.0045759057 -330.48672 0 219901 -330.48672 -330.48672 -0.010251199 -0.0089471663 -0.0038746162 -0.017931814 -330.48672 0 Loop time of 0.310613 on 1 procs for 374 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486583427 -330.486716694 -330.486716694 Force two-norm initial, final = 0.283874 3.17205e-05 Force max component initial, final = 0.211818 2.22064e-05 Final line search alpha, max atom move = 1 2.22064e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25286 | 0.25286 | 0.25286 | 0.0 | 81.41 Neigh | 0.016141 | 0.016141 | 0.016141 | 0.0 | 5.20 Comm | 0.011693 | 0.011693 | 0.011693 | 0.0 | 3.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.12 Other | | 0.02945 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 219901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219901 -330.47408 -330.47408 114.23834 -162.26457 223.3329 281.64669 -330.47408 0 220000 -330.47489 -330.47489 1.0384665 0.4881148 0.79719274 1.830092 -330.47489 0 220100 -330.47489 -330.47489 -0.14451029 0.37579927 -0.37640593 -0.43292422 -330.47489 0 220200 -330.47489 -330.47489 -0.026498063 0.069602829 -0.13341865 -0.015678365 -330.47489 0 220300 -330.47489 -330.47489 -0.0023557497 0.017779495 -0.0014298275 -0.023416917 -330.47489 0 220339 -330.47489 -330.47489 -0.00065226946 -0.0036792685 0.0090963316 -0.0073738715 -330.47489 0 Loop time of 0.380791 on 1 procs for 438 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4740835 -330.474888735 -330.474888735 Force two-norm initial, final = 0.500085 3.22649e-05 Force max component initial, final = 0.348778 1.12629e-05 Final line search alpha, max atom move = 1 1.12629e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3011 | 0.3011 | 0.3011 | 0.0 | 79.07 Neigh | 0.023025 | 0.023025 | 0.023025 | 0.0 | 6.05 Comm | 0.012035 | 0.012035 | 0.012035 | 0.0 | 3.16 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.12 Other | | 0.04412 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220339 -330.43824 -330.43824 162.70317 39.309495 5.892335 442.90769 -330.43824 0 220400 -330.43992 -330.43992 3.7880413 5.5286468 3.9746714 1.8608058 -330.43992 0 220500 -330.43994 -330.43994 -1.0460708 -0.58996906 -1.6951099 -0.85313338 -330.43994 0 220600 -330.43994 -330.43994 -1.333336 -0.15929119 -2.1377751 -1.7029417 -330.43994 0 220700 -330.43994 -330.43994 0.76725742 0.72548067 0.75103801 0.82525357 -330.43994 0 220800 -330.43994 -330.43994 0.048850327 0.059654048 0.029723485 0.057173447 -330.43994 0 220900 -330.43994 -330.43994 0.044973802 0.071729544 0.019584625 0.043607238 -330.43994 0 221000 -330.43994 -330.43994 0.074197124 -0.024364062 0.12221605 0.12473938 -330.43994 0 221100 -330.43994 -330.43994 -0.0072287916 -0.014912345 -0.0017526332 -0.0050213968 -330.43994 0 221200 -330.43994 -330.43994 -3.9322067e-06 -7.1418769e-06 -7.4167814e-06 2.7620381e-06 -330.43994 0 221300 -330.43994 -330.43994 -9.9219938e-08 -3.1765478e-07 -5.1151173e-07 5.3150669e-07 -330.43994 0 221400 -330.43994 -330.43994 -1.5358119e-09 -5.9768147e-09 -3.660947e-10 1.7354736e-09 -330.43994 0 221411 -330.43994 -330.43994 7.3344724e-08 5.0664995e-08 9.3857429e-08 7.5511748e-08 -330.43994 0 Loop time of 1.20309 on 1 procs for 1072 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.438242244 -330.439943569 -330.439943569 Force two-norm initial, final = 0.575766 1.61965e-10 Force max component initial, final = 0.548523 1.16262e-10 Final line search alpha, max atom move = 1 1.16262e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 86.08 Neigh | 0.018679 | 0.018679 | 0.018679 | 0.0 | 1.55 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 3.57 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.09 Other | | 0.1044 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221411 -330.4016 -330.4016 210.77806 -163.66635 230.90189 565.09862 -330.4016 0 221500 -330.40418 -330.40418 -9.7606696 -17.034162 -0.25153076 -11.996316 -330.40418 0 221600 -330.40419 -330.40419 0.19689367 -0.4064875 0.47678336 0.52038515 -330.40419 0 221700 -330.40419 -330.40419 0.21191263 0.068572014 0.77100099 -0.2038351 -330.40419 0 221800 -330.40419 -330.40419 0.054091459 0.023410781 0.06476174 0.074101857 -330.40419 0 221900 -330.40419 -330.40419 -0.00082752859 -0.00023698524 0.0067433788 -0.0089889793 -330.40419 0 222000 -330.40419 -330.40419 5.9390144e-06 0.00014118446 9.9548772e-05 -0.00022291619 -330.40419 0 222006 -330.40419 -330.40419 2.5528337e-05 -0.0010723978 -0.0012840736 0.0024330564 -330.40419 0 Loop time of 0.509469 on 1 procs for 595 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 = -330.401603788 -330.404192052 -330.404192052 Force two-norm initial, final = 0.810338 3.68713e-06 Force max component initial, final = 0.699928 3.01312e-06 Final line search alpha, max atom move = 1 3.01312e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39534 | 0.39534 | 0.39534 | 0.0 | 77.60 Neigh | 0.027641 | 0.027641 | 0.027641 | 0.0 | 5.43 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 7.88 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.12 Other | | 0.04566 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222006 -330.35633 -330.35633 221.95631 -170.74004 220.00046 616.6085 -330.35633 0 222100 -330.35924 -330.35924 -1.5655659 -0.47756567 -5.4362687 1.2171367 -330.35924 0 222200 -330.35928 -330.35928 -0.23930254 -0.16699078 -0.20030342 -0.35061341 -330.35928 0 222300 -330.35928 -330.35928 -0.31632214 -0.15120279 -0.65910122 -0.1386624 -330.35928 0 222400 -330.35928 -330.35928 -0.014977919 -0.11260122 0.12133122 -0.053663751 -330.35928 0 222500 -330.35928 -330.35928 -0.0065536551 -0.0057297895 -0.02745482 0.013523644 -330.35928 0 222600 -330.35928 -330.35928 -0.00075638512 0.00056446915 -0.00081806919 -0.0020155553 -330.35928 0 222700 -330.35928 -330.35928 -0.00024969633 -0.0004567876 -0.00020908183 -8.3219549e-05 -330.35928 0 222800 -330.35928 -330.35928 2.5687893e-06 1.8759848e-06 2.072261e-06 3.7581222e-06 -330.35928 0 222859 -330.35928 -330.35928 2.8607797e-10 -8.2885573e-10 3.4083544e-09 -1.7212647e-09 -330.35928 0 Loop time of 1.06148 on 1 procs for 853 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356326614 -330.359278218 -330.359278218 Force two-norm initial, final = 0.868441 9.198e-12 Force max component initial, final = 0.763834 4.22217e-12 Final line search alpha, max atom move = 1 4.22217e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90163 | 0.90163 | 0.90163 | 0.0 | 84.94 Neigh | 0.03552 | 0.03552 | 0.03552 | 0.0 | 3.35 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 2.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.09942 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222859 -330.30859 -330.30859 213.79953 -158.4558 196.86757 602.98683 -330.30859 0 222900 -330.31125 -330.31125 -1.2788481 -4.6475105 -3.9399643 4.7509306 -330.31125 0 223000 -330.31133 -330.31133 0.30676615 1.9190349 1.6688855 -2.667622 -330.31133 0 223100 -330.31133 -330.31133 0.035898139 -1.0111841 0.47869937 0.64017913 -330.31133 0 223200 -330.31133 -330.31133 0.48656627 0.6598746 0.52142234 0.27840188 -330.31133 0 223300 -330.31133 -330.31133 0.000210154 0.0058586094 0.0027479858 -0.0079761331 -330.31133 0 223400 -330.31133 -330.31133 0.0037480287 0.0043197767 0.0025979198 0.0043263898 -330.31133 0 223500 -330.31133 -330.31133 -3.1765691e-06 2.3511371e-05 -5.8412995e-05 2.5371917e-05 -330.31133 0 223527 -330.31133 -330.31133 -1.6842915e-05 -0.00023443911 -5.0266512e-05 0.00023417688 -330.31133 0 Loop time of 0.670817 on 1 procs for 668 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 = -330.308586731 -330.311328195 -330.311328195 Force two-norm initial, final = 0.839636 4.18973e-07 Force max component initial, final = 0.747068 2.90573e-07 Final line search alpha, max atom move = 1 2.90573e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57239 | 0.57239 | 0.57239 | 0.0 | 85.33 Neigh | 0.025941 | 0.025941 | 0.025941 | 0.0 | 3.87 Comm | 0.017759 | 0.017759 | 0.017759 | 0.0 | 2.65 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.05388 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223527 -330.26313 -330.26313 196.19855 -123.51438 167.62744 544.48258 -330.26313 0 223600 -330.26531 -330.26531 3.5086611 2.7581073 3.313262 4.4546141 -330.26531 0 223700 -330.26532 -330.26532 -1.1442644 -1.681731 -0.85107888 -0.89998333 -330.26532 0 223800 -330.26532 -330.26532 -0.83777026 -1.5821382 -0.60581643 -0.3253562 -330.26532 0 223900 -330.26532 -330.26532 0.76299719 0.87258389 0.64670716 0.76970052 -330.26532 0 224000 -330.26532 -330.26532 -0.0056505586 -0.0063983332 -0.0053565269 -0.0051968156 -330.26532 0 224100 -330.26532 -330.26532 3.5443468e-05 1.1810558e-05 1.0704751e-05 8.3815095e-05 -330.26532 0 224200 -330.26532 -330.26532 9.2729673e-07 9.6314133e-07 8.7414483e-07 9.4460404e-07 -330.26532 0 224270 -330.26532 -330.26532 -1.9640511e-07 -1.7406986e-07 -2.2096899e-07 -1.9417648e-07 -330.26532 0 Loop time of 0.843059 on 1 procs for 743 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263126553 -330.265322979 -330.265322979 Force two-norm initial, final = 0.749131 4.40161e-10 Force max component initial, final = 0.67468 2.73825e-10 Final line search alpha, max atom move = 1 2.73825e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73393 | 0.73393 | 0.73393 | 0.0 | 87.06 Neigh | 0.029979 | 0.029979 | 0.029979 | 0.0 | 3.56 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 2.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.05875 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224270 -330.22368 -330.22368 172.80537 -71.24077 134.82347 454.8334 -330.22368 0 224300 -330.22515 -330.22515 -13.998206 -19.961784 -11.539761 -10.493072 -330.22515 0 224400 -330.2252 -330.2252 0.17718247 -0.56077476 2.5709004 -1.4785783 -330.2252 0 224500 -330.2252 -330.2252 -0.24685737 -0.69582107 0.34754645 -0.39229751 -330.2252 0 224600 -330.2252 -330.2252 -0.11660319 -0.046537228 -0.10501554 -0.19825681 -330.2252 0 224700 -330.2252 -330.2252 0.075328181 -0.010136723 0.18872409 0.047397172 -330.2252 0 224800 -330.2252 -330.2252 0.0014870909 -0.0040302988 0.005546332 0.0029452396 -330.2252 0 224878 -330.2252 -330.2252 0.00072411702 0.0016390776 0.00043767172 9.5601752e-05 -330.2252 0 Loop time of 0.551367 on 1 procs for 608 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.223679546 -330.225204029 -330.225204029 Force two-norm initial, final = 0.617151 2.12052e-06 Force max component initial, final = 0.56367 2.03178e-06 Final line search alpha, max atom move = 1 2.03178e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4317 | 0.4317 | 0.4317 | 0.0 | 78.30 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 5.73 Comm | 0.013479 | 0.013479 | 0.013479 | 0.0 | 2.44 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.10 Other | | 0.07393 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 224878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224878 -330.19297 -330.19297 139.87609 -20.5652 98.171207 342.02227 -330.19297 0 224900 -330.19379 -330.19379 10.231976 20.145741 50.861724 -40.311537 -330.19379 0 225000 -330.19384 -330.19384 -4.2596872 -3.3822599 2.4595416 -11.856343 -330.19384 0 225100 -330.19385 -330.19385 -0.15541581 0.3102674 -0.39963265 -0.37688217 -330.19385 0 225200 -330.19385 -330.19385 -0.054619202 -0.14467307 0.022068429 -0.041252965 -330.19385 0 225299 -330.19385 -330.19385 0.0061651715 -0.037195207 0.011708222 0.043982499 -330.19385 0 Loop time of 0.414814 on 1 procs for 421 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 = -330.192974379 -330.19384504 -330.19384504 Force two-norm initial, final = 0.459125 7.33354e-05 Force max component initial, final = 0.423918 5.45119e-05 Final line search alpha, max atom move = 1 5.45119e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34025 | 0.34025 | 0.34025 | 0.0 | 82.02 Neigh | 0.017524 | 0.017524 | 0.017524 | 0.0 | 4.22 Comm | 0.026663 | 0.026663 | 0.026663 | 0.0 | 6.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.09 Other | | 0.02993 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225299 -330.17269 -330.17269 92.759475 8.4484047 58.218682 211.61134 -330.17269 0 225300 -330.1727 -330.1727 -60.503005 -103.56793 -74.990725 -2.9503611 -330.1727 0 225400 -330.17303 -330.17303 -1.4334684 1.7267979 -0.040357932 -5.9868453 -330.17303 0 225500 -330.17304 -330.17304 -0.23175208 -1.256175 -1.0193755 1.5802942 -330.17304 0 225600 -330.17304 -330.17304 -0.25037982 0.22173972 -0.40104963 -0.57182955 -330.17304 0 225700 -330.17304 -330.17304 0.037046235 0.1681522 0.091217654 -0.14823115 -330.17304 0 225800 -330.17304 -330.17304 0.0077119237 -0.02961139 -0.00059208824 0.05333925 -330.17304 0 225900 -330.17304 -330.17304 0.00067957651 0.0016858395 -0.00039536979 0.00074825984 -330.17304 0 226000 -330.17304 -330.17304 8.9435046e-05 0.00010314618 0.00010132284 6.3836126e-05 -330.17304 0 226100 -330.17304 -330.17304 -5.2103805e-08 -4.49002e-08 7.8949541e-08 -1.9036076e-07 -330.17304 0 226125 -330.17304 -330.17304 -6.1444557e-09 -7.1555213e-09 -1.7979719e-08 6.701873e-09 -330.17304 0 Loop time of 0.663202 on 1 procs for 826 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.172688462 -330.173035572 -330.173035572 Force two-norm initial, final = 0.283412 3.23146e-11 Force max component initial, final = 0.262308 2.2289e-11 Final line search alpha, max atom move = 1 2.2289e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55295 | 0.55295 | 0.55295 | 0.0 | 83.38 Neigh | 0.014186 | 0.014186 | 0.014186 | 0.0 | 2.14 Comm | 0.018948 | 0.018948 | 0.018948 | 0.0 | 2.86 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.11 Other | | 0.07624 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 226125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226125 -330.16362 -330.16362 30.612746 5.7484757 16.861782 69.227981 -330.16362 0 226200 -330.16367 -330.16367 0.60351739 1.886295 -0.31544462 0.23970177 -330.16367 0 226300 -330.16367 -330.16367 -0.029153401 -0.076925815 0.085668634 -0.096203022 -330.16367 0 226400 -330.16367 -330.16367 -0.033305588 -0.21098414 0.12626831 -0.015200931 -330.16367 0 226500 -330.16367 -330.16367 -0.13056266 -0.19916229 -0.082346697 -0.110179 -330.16367 0 226600 -330.16367 -330.16367 0.00075656084 0.0001684029 0.0021658336 -6.4553946e-05 -330.16367 0 226700 -330.16367 -330.16367 2.3337935e-06 2.1679907e-06 2.8381764e-06 1.9952134e-06 -330.16367 0 226800 -330.16367 -330.16367 5.7240955e-09 2.1371909e-09 -2.3410426e-09 1.7376138e-08 -330.16367 0 226852 -330.16367 -330.16367 -9.4650317e-09 -5.5954952e-08 3.1356998e-08 -3.7971409e-09 -330.16367 0 Loop time of 1.17444 on 1 procs for 727 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163619015 -330.163669581 -330.163669581 Force two-norm initial, final = 0.0936083 8.14709e-11 Force max component initial, final = 0.0858197 6.9367e-11 Final line search alpha, max atom move = 1 6.9367e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0329 | 1.0329 | 1.0329 | 0.0 | 87.95 Neigh | 0.017756 | 0.017756 | 0.017756 | 0.0 | 1.51 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 1.49 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.1053 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 226852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226852 -330.16598 -330.16598 -38.671037 -15.599168 -24.284307 -76.129637 -330.16598 0 226900 -330.16603 -330.16603 -1.8813903 -0.10066111 -1.965043 -3.5784668 -330.16603 0 227000 -330.16603 -330.16603 -0.94610198 -2.4073672 -0.18244102 -0.24849771 -330.16603 0 227100 -330.16603 -330.16603 -0.73815966 -0.10808013 -1.1651211 -0.9412778 -330.16603 0 227200 -330.16603 -330.16603 -0.61856209 -0.50614571 -0.40869759 -0.94084297 -330.16603 0 227300 -330.16603 -330.16603 -0.36883253 -0.45227909 -0.029473348 -0.62474514 -330.16603 0 227400 -330.16603 -330.16603 0.0066218295 -0.12612648 -0.0033547542 0.14934672 -330.16603 0 227500 -330.16603 -330.16603 0.010985166 0.024783683 0.00590599 0.002265826 -330.16603 0 227600 -330.16603 -330.16603 -2.284596e-06 -3.3060499e-05 -0.00014708236 0.00017328907 -330.16603 0 227700 -330.16603 -330.16603 -6.0004535e-08 1.9001467e-06 2.8571596e-06 -4.9373199e-06 -330.16603 0 227790 -330.16603 -330.16603 5.2292764e-09 2.4320643e-08 5.2836984e-09 -1.3916512e-08 -330.16603 0 Loop time of 0.751237 on 1 procs for 938 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165975712 -330.166027649 -330.166027649 Force two-norm initial, final = 0.10515 5.40401e-11 Force max component initial, final = 0.0943777 3.01495e-11 Final line search alpha, max atom move = 1 3.01495e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62938 | 0.62938 | 0.62938 | 0.0 | 83.78 Neigh | 0.031686 | 0.031686 | 0.031686 | 0.0 | 4.22 Comm | 0.021064 | 0.021064 | 0.021064 | 0.0 | 2.80 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.06806 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 227790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227790 -330.17962 -330.17962 -99.173076 -20.936033 -63.768453 -212.81474 -330.17962 0 227800 -330.17993 -330.17993 -16.516025 -32.396068 -34.598561 17.446555 -330.17993 0 227900 -330.17996 -330.17996 1.6126906 1.5338266 1.8912302 1.4130149 -330.17996 0 228000 -330.17996 -330.17996 0.28515892 -0.2048066 0.41958 0.64070335 -330.17996 0 228100 -330.17996 -330.17996 0.046357036 -0.084677791 0.017692308 0.20605659 -330.17996 0 228200 -330.17996 -330.17996 0.01796786 0.085471252 0.15565612 -0.18722379 -330.17996 0 228300 -330.17996 -330.17996 -0.0062799084 0.01348587 -0.02017196 -0.012153635 -330.17996 0 228400 -330.17996 -330.17996 -0.023947958 -0.017485598 -0.037467899 -0.016890376 -330.17996 0 228500 -330.17996 -330.17996 0.0009357345 0.0067165032 0.0063154105 -0.01022471 -330.17996 0 228577 -330.17996 -330.17996 5.3109126e-05 -0.0010610186 0.0014243485 -0.00020400253 -330.17996 0 Loop time of 0.982761 on 1 procs for 787 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.179616459 -330.179963901 -330.179963901 Force two-norm initial, final = 0.286874 2.45205e-06 Force max component initial, final = 0.263817 1.76555e-06 Final line search alpha, max atom move = 1 1.76555e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86872 | 0.86872 | 0.86872 | 0.0 | 88.40 Neigh | 0.013524 | 0.013524 | 0.013524 | 0.0 | 1.38 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 1.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.08148 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 228577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228577 -330.20393 -330.20393 -144.01013 3.4019187 -100.47443 -334.95786 -330.20393 0 228600 -330.20472 -330.20472 -2.4159678 1.2361428 -3.8782259 -4.6058202 -330.20472 0 228700 -330.20479 -330.20479 -0.83381915 -0.98560707 -0.90279316 -0.61305722 -330.20479 0 228800 -330.20479 -330.20479 0.062232709 -0.76025054 -0.49553257 1.4424812 -330.20479 0 228900 -330.20479 -330.20479 0.24578857 0.11608546 0.38732342 0.23395683 -330.20479 0 229000 -330.20479 -330.20479 -0.016170424 -0.021083218 0.0023754545 -0.02980351 -330.20479 0 229100 -330.20479 -330.20479 0.0005528883 0.0050316707 -0.011978806 0.0086058005 -330.20479 0 229200 -330.20479 -330.20479 2.8916043e-05 -1.798594e-05 0.00026882338 -0.00016408931 -330.20479 0 229300 -330.20479 -330.20479 2.735821e-06 2.6272553e-06 2.7168869e-06 2.8633207e-06 -330.20479 0 229336 -330.20479 -330.20479 6.0925706e-07 2.2143892e-06 4.1191224e-06 -4.5057404e-06 -330.20479 0 Loop time of 0.809382 on 1 procs for 759 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.203926688 -330.204792303 -330.204792303 Force two-norm initial, final = 0.449482 8.10867e-09 Force max component initial, final = 0.415199 5.58528e-09 Final line search alpha, max atom move = 1 5.58528e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70835 | 0.70835 | 0.70835 | 0.0 | 87.52 Neigh | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.39 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 2.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.06275 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 229336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229336 -330.23754 -330.23754 -175.38362 47.981572 -133.12688 -441.00554 -330.23754 0 229400 -330.23901 -330.23901 -18.28324 -30.295283 0.6046151 -25.159053 -330.23901 0 229500 -330.23906 -330.23906 -0.97769395 -3.0256586 0.028727436 0.063849291 -330.23906 0 229600 -330.23906 -330.23906 -0.1184447 -0.42156791 0.86940136 -0.80316755 -330.23906 0 229700 -330.23906 -330.23906 0.012618553 0.010690852 -0.12677036 0.15393517 -330.23906 0 229800 -330.23906 -330.23906 0.093662336 0.03432483 0.0030578105 0.24360437 -330.23906 0 229900 -330.23906 -330.23906 0.12328438 0.21147612 0.11537329 0.043003734 -330.23906 0 230000 -330.23906 -330.23906 0.048257895 0.0035447889 0.070728202 0.070500695 -330.23906 0 230100 -330.23906 -330.23906 0.00029368406 -0.0010664865 0.0020642098 -0.00011667111 -330.23906 0 230200 -330.23906 -330.23906 0.00020073909 0.00063507359 -0.00035971701 0.0003268607 -330.23906 0 230281 -330.23906 -330.23906 -3.6490685e-05 -2.2132201e-05 -3.5052715e-05 -5.228714e-05 -330.23906 0 Loop time of 1.05105 on 1 procs for 945 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.237540126 -330.239062747 -330.239062747 Force two-norm initial, final = 0.594667 8.30919e-08 Force max component initial, final = 0.546586 6.48098e-08 Final line search alpha, max atom move = 1 6.48098e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85872 | 0.85872 | 0.85872 | 0.0 | 81.70 Neigh | 0.028705 | 0.028705 | 0.028705 | 0.0 | 2.73 Comm | 0.036786 | 0.036786 | 0.036786 | 0.0 | 3.50 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.09 Other | | 0.1258 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230281 -330.27818 -330.27818 -198.45857 94.767783 -161.77392 -528.36958 -330.27818 0 230300 -330.2802 -330.2802 28.033333 24.997176 7.9003711 51.202452 -330.2802 0 230400 -330.2804 -330.2804 1.7748244 3.4131297 -6.421808 8.3331514 -330.2804 0 230500 -330.28041 -330.28041 -0.47785963 0.45860826 -0.75496215 -1.137225 -330.28041 0 230600 -330.28041 -330.28041 -0.56231104 -1.8279653 0.15242721 -0.011394988 -330.28041 0 230700 -330.28041 -330.28041 -0.001305295 -0.02198083 0.0057117212 0.012353224 -330.28041 0 230800 -330.28041 -330.28041 -0.00014262162 -0.0084984222 0.0055677384 0.002502819 -330.28041 0 230864 -330.28041 -330.28041 1.3751672e-06 0.00030151703 5.470102e-05 -0.00035209254 -330.28041 0 Loop time of 0.78452 on 1 procs for 583 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278181876 -330.280407024 -330.280407024 Force two-norm initial, final = 0.718787 6.53188e-07 Force max component initial, final = 0.654772 4.36377e-07 Final line search alpha, max atom move = 1 4.36377e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68531 | 0.68531 | 0.68531 | 0.0 | 87.35 Neigh | 0.021062 | 0.021062 | 0.021062 | 0.0 | 2.68 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 1.90 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.07 Other | | 0.06254 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 62 Dangerous builds = 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 : 230864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230864 -330.32266 -330.32266 -215.88566 127.72892 -187.44585 -587.94006 -330.32266 0 230900 -330.32532 -330.32532 -19.528927 -93.174638 4.4312724 30.156584 -330.32532 0 231000 -330.32548 -330.32548 -1.5591876 -3.0504409 -4.4673198 2.8401978 -330.32548 0 231100 -330.32548 -330.32548 -0.72306739 -0.52288083 -1.4536727 -0.19264863 -330.32548 0 231200 -330.32549 -330.32549 -1.6245324 -4.4029467 0.20047376 -0.67112422 -330.32549 0 231300 -330.32549 -330.32549 -0.13073368 -0.1237043 -0.29007128 0.021574535 -330.32549 0 231358 -330.32549 -330.32549 -0.013457459 -0.010608336 -0.015562518 -0.014201522 -330.32549 0 Loop time of 0.898714 on 1 procs for 494 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322660265 -330.325486582 -330.325486582 Force two-norm initial, final = 0.806905 3.13436e-05 Force max component initial, final = 0.728476 1.92807e-05 Final line search alpha, max atom move = 1 1.92807e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76063 | 0.76063 | 0.76063 | 0.0 | 84.64 Neigh | 0.053831 | 0.053831 | 0.053831 | 0.0 | 5.99 Comm | 0.01432 | 0.01432 | 0.01432 | 0.0 | 1.59 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.06 Other | | 0.06928 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231358 -330.3667 -330.3667 -221.49047 144.6616 -208.6381 -600.49491 -330.3667 0 231400 -330.36962 -330.36962 3.2811871 29.94822 -17.261339 -2.8433207 -330.36962 0 231500 -330.36977 -330.36977 -2.7595151 -7.05297 -2.2107509 0.98517572 -330.36977 0 231600 -330.36977 -330.36977 -0.18597809 -0.0055012916 -0.99707404 0.44464106 -330.36977 0 231700 -330.36977 -330.36977 -0.21612023 -0.077829469 -0.26134776 -0.30918346 -330.36977 0 231800 -330.36977 -330.36977 -0.022904174 0.002183755 0.024789335 -0.095685613 -330.36977 0 231900 -330.36977 -330.36977 -0.0050335444 0.00058437222 -0.011629782 -0.0040552231 -330.36977 0 232000 -330.36977 -330.36977 -0.037946074 -0.023426709 -0.048522962 -0.041888551 -330.36977 0 232066 -330.36977 -330.36977 0.0017581967 0.023912888 -0.010523615 -0.0081146825 -330.36977 0 Loop time of 0.670276 on 1 procs for 708 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 = -330.366696605 -330.369772754 -330.369772754 Force two-norm initial, final = 0.834086 4.01777e-05 Force max component initial, final = 0.7439 2.96093e-05 Final line search alpha, max atom move = 1 2.96093e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52736 | 0.52736 | 0.52736 | 0.0 | 78.68 Neigh | 0.071085 | 0.071085 | 0.071085 | 0.0 | 10.61 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 2.79 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.10 Other | | 0.05232 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232066 -330.4044 -330.4044 -203.57266 151.28207 -220.41205 -541.588 -330.4044 0 232100 -330.40691 -330.40691 -41.752115 -29.666246 -63.569493 -32.020606 -330.40691 0 232200 -330.40709 -330.40709 -8.1417128 -11.816532 -4.3855389 -8.2230674 -330.40709 0 232300 -330.40709 -330.40709 0.24361815 0.9578315 -0.42052981 0.19355274 -330.40709 0 232400 -330.40709 -330.40709 0.44510712 0.52046198 0.16653792 0.64832148 -330.40709 0 232500 -330.40709 -330.40709 0.44016361 0.23085452 0.68431318 0.40532313 -330.40709 0 232600 -330.40709 -330.40709 0.12152912 0.068266929 0.1176572 0.17866323 -330.40709 0 232700 -330.40709 -330.40709 0.043714259 0.024645402 0.073130533 0.033366841 -330.40709 0 232800 -330.40709 -330.40709 0.00047910577 0.024037579 -0.017013518 -0.005586743 -330.40709 0 232900 -330.40709 -330.40709 0.00080596092 0.0018860246 0.0011242525 -0.00059239432 -330.40709 0 233000 -330.40709 -330.40709 5.6970265e-08 -2.4246561e-07 -1.9454794e-07 6.0792435e-07 -330.40709 0 233032 -330.40709 -330.40709 1.1514341e-07 1.1516914e-07 1.0941782e-07 1.2084327e-07 -330.40709 0 Loop time of 1.37078 on 1 procs for 966 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.404398242 -330.407091746 -330.407091746 Force two-norm initial, final = 0.772039 3.26704e-10 Force max component initial, final = 0.670803 1.49701e-10 Final line search alpha, max atom move = 1 1.49701e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 83.05 Neigh | 0.05448 | 0.05448 | 0.05448 | 0.0 | 3.97 Comm | 0.054008 | 0.054008 | 0.054008 | 0.0 | 3.94 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.07 Other | | 0.1228 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233032 -330.42814 -330.42814 -149.21558 152.4691 -215.10117 -385.01466 -330.42814 0 233100 -330.42969 -330.42969 -29.219638 0.81827574 1.7559021 -90.233093 -330.42969 0 233200 -330.42972 -330.42972 0.51836283 0.96586816 -0.34647135 0.93569167 -330.42972 0 233300 -330.42972 -330.42972 0.92795029 1.9893813 0.19435949 0.60011013 -330.42972 0 233400 -330.42972 -330.42972 -0.043680185 -0.20831731 -0.14131172 0.21858847 -330.42972 0 233500 -330.42972 -330.42972 0.011486051 0.011139256 0.018518087 0.0048008105 -330.42972 0 233600 -330.42972 -330.42972 0.013691211 0.017303909 0.0095803979 0.014189326 -330.42972 0 233700 -330.42972 -330.42972 0.0010347288 0.00041527737 0.0012419091 0.0014469998 -330.42972 0 233800 -330.42972 -330.42972 4.1098558e-07 2.2065915e-07 6.3829549e-07 3.740021e-07 -330.42972 0 233900 -330.42972 -330.42972 -2.6274852e-09 -2.6963654e-09 -2.2766003e-09 -2.9094898e-09 -330.42972 0 233914 -330.42972 -330.42972 -1.1641307e-11 5.7835402e-09 4.9938684e-09 -1.0812333e-08 -330.42972 0 Loop time of 1.49582 on 1 procs for 882 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.42813899 -330.42972181 -330.42972181 Force two-norm initial, final = 0.594968 1.74617e-11 Force max component initial, final = 0.476792 1.33914e-11 Final line search alpha, max atom move = 1 1.33914e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 84.49 Neigh | 0.054068 | 0.054068 | 0.054068 | 0.0 | 3.61 Comm | 0.037805 | 0.037805 | 0.037805 | 0.0 | 2.53 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.06 Other | | 0.1391 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233914 -330.42997 -330.42997 -43.213381 156.09135 -183.51169 -102.2198 -330.42997 0 234000 -330.43027 -330.43027 0.13350245 1.0573271 -0.83764024 0.18082047 -330.43027 0 234100 -330.43027 -330.43027 0.826028 2.8921787 -3.9686113 3.5545167 -330.43027 0 234200 -330.43027 -330.43027 -0.18972185 0.24894872 -0.52468008 -0.29343419 -330.43027 0 234300 -330.43027 -330.43027 -0.064128229 -0.11503811 -0.016151457 -0.061195116 -330.43027 0 234400 -330.43027 -330.43027 -0.027716203 -0.0027599698 -0.050514009 -0.029874629 -330.43027 0 234402 -330.43027 -330.43027 -0.0046919602 -0.011105176 0.011949577 -0.014920282 -330.43027 0 Loop time of 0.492762 on 1 procs for 488 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429967055 -330.430273277 -330.430273277 Force two-norm initial, final = 0.328937 3.40043e-05 Force max component initial, final = 0.227226 1.8475e-05 Final line search alpha, max atom move = 1 1.8475e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38057 | 0.38057 | 0.38057 | 0.0 | 77.23 Neigh | 0.031763 | 0.031763 | 0.031763 | 0.0 | 6.45 Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 2.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.10 Other | | 0.06777 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 234402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234402 -330.40333 -330.40333 164.5853 212.98712 -129.92529 410.69408 -330.40333 0 234500 -330.40492 -330.40492 -0.66428557 -2.5936065 -0.48071559 1.0814654 -330.40492 0 234600 -330.40492 -330.40492 0.31352714 0.17796725 -1.4903994 2.2530136 -330.40492 0 234700 -330.40493 -330.40493 0.82799461 0.40764425 1.9213378 0.15500178 -330.40493 0 234800 -330.40493 -330.40493 0.50446861 -0.55719576 -0.083502772 2.1541043 -330.40493 0 234900 -330.40493 -330.40493 0.0029539257 -0.0087760195 -0.00086410548 0.018501902 -330.40493 0 235000 -330.40493 -330.40493 -0.00032661295 -0.0037100516 0.0012632694 0.0014669433 -330.40493 0 235100 -330.40493 -330.40493 3.0893621e-05 4.4936784e-05 3.5145775e-05 1.2598303e-05 -330.40493 0 235169 -330.40493 -330.40493 1.7222565e-07 -3.6551578e-09 -2.099517e-07 7.3028382e-07 -330.40493 0 Loop time of 1.02517 on 1 procs for 767 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40332733 -330.404927051 -330.404927051 Force two-norm initial, final = 0.614207 9.46126e-10 Force max component initial, final = 0.508504 9.04103e-10 Final line search alpha, max atom move = 1 9.04103e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87083 | 0.87083 | 0.87083 | 0.0 | 84.95 Neigh | 0.02163 | 0.02163 | 0.02163 | 0.0 | 2.11 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 1.76 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.016863 | 0.016863 | 0.016863 | 0.0 | 1.64 Other | | 0.09769 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235169 -330.34738 -330.34738 364.81615 249.60261 -78.484818 923.33066 -330.34738 0 235200 -330.3533 -330.3533 -7.4435498 8.3949552 -1.0679789 -29.657626 -330.3533 0 235300 -330.35362 -330.35362 5.402546 4.7569952 4.569785 6.8808579 -330.35362 0 235400 -330.35363 -330.35363 3.2290347 7.7871145 4.6016709 -2.7016814 -330.35363 0 235500 -330.35363 -330.35363 0.12865846 0.079710232 0.19812332 0.10814182 -330.35363 0 235562 -330.35363 -330.35363 -0.00016979991 0.0015717617 -0.00085686173 -0.0012242996 -330.35363 0 Loop time of 0.330128 on 1 procs for 393 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347380875 -330.353625543 -330.353625543 Force two-norm initial, final = 1.23187 4.23823e-06 Force max component initial, final = 1.14338 1.94689e-06 Final line search alpha, max atom move = 1 1.94689e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26543 | 0.26543 | 0.26543 | 0.0 | 80.40 Neigh | 0.026127 | 0.026127 | 0.026127 | 0.0 | 7.91 Comm | 0.010357 | 0.010357 | 0.010357 | 0.0 | 3.14 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.11 Other | | 0.02778 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235562 -330.27207 -330.27207 457.02455 204.53478 -30.810099 1197.349 -330.27207 0 235600 -330.28149 -330.28149 -8.7987152 -6.6091904 18.344576 -38.131531 -330.28149 0 235700 -330.28188 -330.28188 1.2634801 4.2658413 -3.1807969 2.7053961 -330.28188 0 235800 -330.28189 -330.28189 -1.0702588 0.28671529 -3.4147816 -0.08271006 -330.28189 0 235900 -330.28189 -330.28189 -0.096835101 -0.24145627 0.15240324 -0.20145226 -330.28189 0 236000 -330.28189 -330.28189 -0.00038923294 -0.0010890778 -0.001159159 0.001080538 -330.28189 0 236100 -330.28189 -330.28189 3.9218007e-05 -0.00085783437 0.001655044 -0.00067955557 -330.28189 0 236171 -330.28189 -330.28189 -5.6247773e-06 2.4166337e-06 -9.8619032e-05 7.9328067e-05 -330.28189 0 Loop time of 0.715331 on 1 procs for 609 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272068773 -330.281889261 -330.281889261 Force two-norm initial, final = 1.56269 1.81796e-07 Force max component initial, final = 1.48309 1.22207e-07 Final line search alpha, max atom move = 1 1.22207e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55838 | 0.55838 | 0.55838 | 0.0 | 78.06 Neigh | 0.079427 | 0.079427 | 0.079427 | 0.0 | 11.10 Comm | 0.031883 | 0.031883 | 0.031883 | 0.0 | 4.46 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.08 Other | | 0.04497 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236171 -330.18627 -330.18627 488.22993 134.062 6.3127249 1324.3151 -330.18627 0 236200 -330.19733 -330.19733 -24.635294 -41.329319 -29.270876 -3.3056867 -330.19733 0 236300 -330.19781 -330.19781 -19.391336 -18.434239 -22.737267 -17.002502 -330.19781 0 236400 -330.19781 -330.19781 -0.94999854 -2.15177 -0.61231332 -0.085912286 -330.19781 0 236500 -330.19781 -330.19781 0.14422875 0.0175429 -0.026661366 0.44180472 -330.19781 0 236600 -330.19781 -330.19781 0.043363307 -0.046976774 0.15409871 0.022967989 -330.19781 0 236638 -330.19781 -330.19781 -0.0013107816 -0.00047785275 -0.0010949231 -0.0023595689 -330.19781 0 Loop time of 0.401898 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.186266229 -330.197814636 -330.197814636 Force two-norm initial, final = 1.71311 5.91425e-06 Force max component initial, final = 1.64087 2.92284e-06 Final line search alpha, max atom move = 1 2.92284e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30812 | 0.30812 | 0.30812 | 0.0 | 76.67 Neigh | 0.045468 | 0.045468 | 0.045468 | 0.0 | 11.31 Comm | 0.013617 | 0.013617 | 0.013617 | 0.0 | 3.39 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.11 Other | | 0.03413 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236638 -330.09699 -330.09699 484.27693 63.964153 29.085159 1359.7815 -330.09699 0 236700 -330.1085 -330.1085 17.114528 15.088916 10.650689 25.60398 -330.1085 0 236800 -330.10876 -330.10876 -0.71782072 -6.3492002 2.4670859 1.7286522 -330.10876 0 236900 -330.10876 -330.10876 0.12370756 0.45840821 0.16864453 -0.25593006 -330.10876 0 237000 -330.10876 -330.10876 0.053557658 0.063692626 0.046136571 0.050843775 -330.10876 0 237100 -330.10876 -330.10876 -0.011426101 -0.027423301 -0.011563248 0.0047082453 -330.10876 0 237200 -330.10876 -330.10876 -0.009879654 -0.010389516 -0.0063753708 -0.012874075 -330.10876 0 237238 -330.10876 -330.10876 -0.00049047504 -0.0017483818 0.0014387523 -0.0011617957 -330.10876 0 Loop time of 0.841924 on 1 procs for 600 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.096986949 -330.108763168 -330.108763168 Force two-norm initial, final = 1.75208 3.74537e-06 Force max component initial, final = 1.6854 2.16834e-06 Final line search alpha, max atom move = 1 2.16834e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67773 | 0.67773 | 0.67773 | 0.0 | 80.50 Neigh | 0.040946 | 0.040946 | 0.040946 | 0.0 | 4.86 Comm | 0.01585 | 0.01585 | 0.01585 | 0.0 | 1.88 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.07 Other | | 0.1067 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237238 -330.00962 -330.00962 463.16755 12.448893 42.866425 1334.1873 -330.00962 0 237300 -330.0204 -330.0204 -15.90761 -61.154307 1.8588405 11.572637 -330.0204 0 237400 -330.0206 -330.0206 -6.1785339 -7.9793052 0.10605652 -10.662353 -330.0206 0 237500 -330.02061 -330.02061 -0.30665867 0.26973598 -0.39262177 -0.79709023 -330.02061 0 237600 -330.02061 -330.02061 -0.14497966 -0.13413849 -0.10501716 -0.19578334 -330.02061 0 237700 -330.02061 -330.02061 -0.015572669 -0.019925502 -0.048252142 0.021459636 -330.02061 0 237759 -330.02061 -330.02061 0.0017144658 0.0077031463 -0.0021279526 -0.00043179634 -330.02061 0 Loop time of 0.574456 on 1 procs for 521 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.009616906 -330.020606082 -330.020606082 Force two-norm initial, final = 1.71658 1.54408e-05 Force max component initial, final = 1.65426 9.55681e-06 Final line search alpha, max atom move = 1 9.55681e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46378 | 0.46378 | 0.46378 | 0.0 | 80.73 Neigh | 0.041617 | 0.041617 | 0.041617 | 0.0 | 7.24 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 2.55 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.05383 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237759 -329.92831 -329.92831 433.69262 -13.492583 51.97524 1262.5952 -329.92831 0 237800 -329.93758 -329.93758 -10.55936 6.4746766 -24.613349 -13.539409 -329.93758 0 237900 -329.93788 -329.93788 -0.20453097 -0.78465124 -0.10351928 0.27457762 -329.93788 0 238000 -329.93788 -329.93788 0.49678682 1.1313529 -0.90423134 1.2632389 -329.93788 0 238100 -329.93788 -329.93788 0.39934943 1.5401564 -0.1796475 -0.16246064 -329.93788 0 238200 -329.93788 -329.93788 0.34540995 0.08967306 0.64568031 0.30087647 -329.93788 0 238300 -329.93788 -329.93788 -0.0005286661 0.004117038 -0.035167006 0.02946397 -329.93788 0 238369 -329.93788 -329.93788 0.0016637661 0.0012115191 0.0037910509 -1.1271643e-05 -329.93788 0 Loop time of 0.666362 on 1 procs for 610 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.928312082 -329.937882538 -329.937882538 Force two-norm initial, final = 1.62367 7.10766e-06 Force max component initial, final = 1.56604 4.70361e-06 Final line search alpha, max atom move = 1 4.70361e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52512 | 0.52512 | 0.52512 | 0.0 | 78.80 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 3.84 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 2.18 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.08 Other | | 0.1005 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238369 -329.85593 -329.85593 391.66886 -27.868891 52.953975 1149.9215 -329.85593 0 238400 -329.86337 -329.86337 22.060526 15.789632 1.0614162 49.330531 -329.86337 0 238500 -329.86369 -329.86369 -1.2334152 0.16186022 -1.944391 -1.9177147 -329.86369 0 238600 -329.86369 -329.86369 1.5608524 1.2193112 1.3399386 2.1233073 -329.86369 0 238700 -329.86369 -329.86369 -0.0016933678 0.007088129 0.010162957 -0.022331189 -329.86369 0 238718 -329.86369 -329.86369 -0.00726155 -0.012984054 -0.019288717 0.010488121 -329.86369 0 Loop time of 0.607579 on 1 procs for 349 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.855932521 -329.863692803 -329.863692803 Force two-norm initial, final = 1.4784 4.67233e-05 Force max component initial, final = 1.42678 2.39396e-05 Final line search alpha, max atom move = 1 2.39396e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45091 | 0.45091 | 0.45091 | 0.0 | 74.21 Neigh | 0.091341 | 0.091341 | 0.091341 | 0.0 | 15.03 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 3.72 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.06 Other | | 0.04229 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238718 -329.79366 -329.79366 333.41561 -45.941246 42.929857 1003.2582 -329.79366 0 238800 -329.79942 -329.79942 -1.4375388 20.630139 -36.14814 11.205384 -329.79942 0 238900 -329.79947 -329.79947 0.070759747 0.081126532 0.00095020699 0.1302025 -329.79947 0 239000 -329.79947 -329.79947 -0.016160736 -0.010500068 0.063280939 -0.10126308 -329.79947 0 239100 -329.79947 -329.79947 -0.00088969236 0.00094009371 -0.0026959101 -0.00091326074 -329.79947 0 239165 -329.79947 -329.79947 0.0004979656 -0.0021332792 0.0094947915 -0.0058676155 -329.79947 0 Loop time of 0.713612 on 1 procs for 447 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.793660234 -329.799469632 -329.799469632 Force two-norm initial, final = 1.28995 1.42218e-05 Force max component initial, final = 1.24521 1.17875e-05 Final line search alpha, max atom move = 1 1.17875e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58295 | 0.58295 | 0.58295 | 0.0 | 81.69 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 3.39 Comm | 0.042615 | 0.042615 | 0.042615 | 0.0 | 5.97 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.06 Other | | 0.06336 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239165 -329.74141 -329.74141 267.42303 -62.309593 27.382406 837.19629 -329.74141 0 239200 -329.74527 -329.74527 -14.995242 -17.464963 -16.941276 -10.579487 -329.74527 0 239300 -329.74542 -329.74542 -1.8916022 -3.4692878 -1.2899445 -0.91557416 -329.74542 0 239400 -329.74542 -329.74542 0.33056838 0.34095547 1.1505106 -0.49976099 -329.74542 0 239500 -329.74542 -329.74542 0.34093377 0.40669155 0.14553651 0.47057326 -329.74542 0 239600 -329.74542 -329.74542 -0.0096746081 0.025452208 -0.030093993 -0.02438204 -329.74542 0 239700 -329.74542 -329.74542 -0.0063097232 0.011381066 -0.018366582 -0.011943653 -329.74542 0 239800 -329.74542 -329.74542 -1.8258473e-06 4.9405792e-07 -5.1401878e-05 4.5430278e-05 -329.74542 0 239900 -329.74542 -329.74542 -7.0566181e-06 -9.7821709e-06 -1.6609269e-05 5.2215852e-06 -329.74542 0 239998 -329.74542 -329.74542 4.3419476e-08 1.5981216e-08 6.87947e-08 4.5482511e-08 -329.74542 0 Loop time of 0.92478 on 1 procs for 833 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 = -329.741412995 -329.745419024 -329.745419024 Force two-norm initial, final = 1.07748 1.06554e-10 Force max component initial, final = 1.03939 8.54271e-11 Final line search alpha, max atom move = 1 8.54271e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75773 | 0.75773 | 0.75773 | 0.0 | 81.94 Neigh | 0.055983 | 0.055983 | 0.055983 | 0.0 | 6.05 Comm | 0.036365 | 0.036365 | 0.036365 | 0.0 | 3.93 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.07373 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239998 -329.69887 -329.69887 205.68081 -62.844487 13.594306 666.2926 -329.69887 0 240000 -329.69915 -329.69915 -12.478243 14.674172 23.088804 -75.197705 -329.69915 0 240100 -329.70138 -329.70138 -5.8276688 -15.20807 -11.783115 9.5081787 -329.70138 0 240200 -329.7014 -329.7014 0.064229902 0.44023441 -0.56494086 0.31739616 -329.7014 0 240300 -329.7014 -329.7014 -0.10327006 -0.093954813 -0.28643605 0.070580696 -329.7014 0 240400 -329.7014 -329.7014 0.04068944 0.029594051 0.051512929 0.040961339 -329.7014 0 240500 -329.7014 -329.7014 0.0018817983 0.0022566212 0.0017899152 0.0015988585 -329.7014 0 240600 -329.7014 -329.7014 8.0957918e-06 -4.8261329e-06 1.8056079e-05 1.105743e-05 -329.7014 0 240688 -329.7014 -329.7014 -4.3129312e-09 -2.8140779e-09 -2.8307489e-09 -7.2939666e-09 -329.7014 0 Loop time of 0.57041 on 1 procs for 690 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.698872742 -329.701404816 -329.701404816 Force two-norm initial, final = 0.85854 1.71495e-11 Force max component initial, final = 0.827401 9.05684e-12 Final line search alpha, max atom move = 1 9.05684e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44753 | 0.44753 | 0.44753 | 0.0 | 78.46 Neigh | 0.053698 | 0.053698 | 0.053698 | 0.0 | 9.41 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 3.28 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.11 Other | | 0.04969 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240688 -329.66611 -329.66611 154.08618 -40.965239 4.6055244 498.61826 -329.66611 0 240700 -329.66737 -329.66737 12.88769 35.441556 1.928796 1.2927165 -329.66737 0 240800 -329.66753 -329.66753 -6.8133838 -6.9875261 -10.122746 -3.3298794 -329.66753 0 240900 -329.66753 -329.66753 0.20767292 0.22837358 0.22276942 0.17187575 -329.66753 0 241000 -329.66754 -329.66754 0.084959532 0.096675343 0.073143279 0.085059973 -329.66754 0 241063 -329.66754 -329.66754 0.12214968 0.12512042 0.1208412 0.1204874 -329.66754 0 Loop time of 0.505391 on 1 procs for 375 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 = -329.666107493 -329.667535134 -329.667535134 Force two-norm initial, final = 0.641843 0.000278426 Force max component initial, final = 0.619293 0.000155432 Final line search alpha, max atom move = 1 0.000155432 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39911 | 0.39911 | 0.39911 | 0.0 | 78.97 Neigh | 0.03972 | 0.03972 | 0.03972 | 0.0 | 7.86 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 5.20 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.07 Other | | 0.0399 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 62 Dangerous builds = 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 : 241063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241063 -329.64368 -329.64368 109.32134 -6.8257533 0.1872875 334.60249 -329.64368 0 241100 -329.64432 -329.64432 2.5062717 2.619256 1.9411584 2.9584005 -329.64432 0 241200 -329.64434 -329.64434 -2.2930201 -3.8004984 -2.0543702 -1.0241918 -329.64434 0 241300 -329.64434 -329.64434 0.29870392 -0.58952529 -0.2173168 1.7029538 -329.64434 0 241400 -329.64434 -329.64434 0.060371294 0.063832778 0.070772958 0.046508146 -329.64434 0 241500 -329.64434 -329.64434 0.00069244581 -0.00041835673 0.00048752101 0.0020081732 -329.64434 0 241600 -329.64434 -329.64434 2.5375005e-09 8.7006017e-08 -4.6980564e-09 -7.4695459e-08 -329.64434 0 241684 -329.64434 -329.64434 -4.2340071e-08 1.7899618e-09 -1.2478442e-07 -4.0257553e-09 -329.64434 0 Loop time of 0.514044 on 1 procs for 621 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.643680604 -329.644337338 -329.644337338 Force two-norm initial, final = 0.429658 1.56516e-10 Force max component initial, final = 0.415638 1.55023e-10 Final line search alpha, max atom move = 1 1.55023e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44142 | 0.44142 | 0.44142 | 0.0 | 85.87 Neigh | 0.014076 | 0.014076 | 0.014076 | 0.0 | 2.74 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 2.78 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.11 Other | | 0.0436 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 241684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241684 -329.63234 -329.63234 59.323645 11.527542 -1.3864606 167.82985 -329.63234 0 241700 -329.6325 -329.6325 0.36522411 1.3486921 1.7545837 -2.0076035 -329.6325 0 241800 -329.63251 -329.63251 1.3221224 -0.089680742 1.9380475 2.1180004 -329.63251 0 241900 -329.63251 -329.63251 0.75350995 0.59781003 1.0844245 0.57829533 -329.63251 0 242000 -329.63251 -329.63251 0.93971883 0.1652038 0.97343476 1.6805179 -329.63251 0 242100 -329.63251 -329.63251 0.48703589 0.58035422 0.80371127 0.077042187 -329.63251 0 242200 -329.63251 -329.63251 -0.02212858 0.045125736 -0.1984832 0.086971724 -329.63251 0 242300 -329.63251 -329.63251 -0.060785415 -0.13400975 -0.10550061 0.057154111 -329.63251 0 242350 -329.63251 -329.63251 -0.10547642 -0.19247196 0.0018860912 -0.1258434 -329.63251 0 Loop time of 0.670101 on 1 procs for 666 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632335725 -329.632514576 -329.632514576 Force two-norm initial, final = 0.216466 0.000292983 Force max component initial, final = 0.208496 0.00023912 Final line search alpha, max atom move = 1 0.00023912 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58578 | 0.58578 | 0.58578 | 0.0 | 87.42 Neigh | 0.0077837 | 0.0077837 | 0.0077837 | 0.0 | 1.16 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.10 Other | | 0.06053 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 242350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242350 -329.63248 -329.63248 -1.2369095 0.58985281 -1.0208007 -3.2797806 -329.63248 0 242400 -329.6325 -329.6325 0.087368758 0.35592992 -1.0009879 0.90716425 -329.6325 0 242500 -329.6325 -329.6325 -0.11228616 -0.12043072 -0.021933751 -0.19449402 -329.6325 0 242600 -329.6325 -329.6325 -0.27320422 -0.17314371 -0.42260109 -0.22386786 -329.6325 0 242700 -329.6325 -329.6325 -0.011166874 -0.015968076 -0.0096889949 -0.0078435521 -329.6325 0 242800 -329.6325 -329.6325 -0.00010976217 -0.00033877691 0.0003753294 -0.000365839 -329.6325 0 242900 -329.6325 -329.6325 6.7884805e-05 -9.658163e-05 0.000237817 6.2419049e-05 -329.6325 0 243000 -329.6325 -329.6325 9.4872347e-09 1.0604534e-07 6.9073023e-08 -1.4665666e-07 -329.6325 0 243100 -329.6325 -329.6325 -2.418565e-08 5.4044064e-08 -1.1916968e-07 -7.4313355e-09 -329.6325 0 243180 -329.6325 -329.6325 3.6925101e-09 -3.3027078e-09 1.149055e-08 2.8896878e-09 -329.6325 0 Loop time of 1.31393 on 1 procs for 830 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632484035 -329.632497445 -329.632497445 Force two-norm initial, final = 0.0159407 1.55276e-11 Force max component initial, final = 0.00558978 1.42755e-11 Final line search alpha, max atom move = 1 1.42755e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 86.56 Neigh | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 0.15 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 2.70 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.07 Other | | 0.1381 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243180 -329.6441 -329.6441 -59.722434 -10.560561 -0.26261176 -168.34413 -329.6441 0 243200 -329.64427 -329.64427 -0.73844911 0.85548203 -0.65454378 -2.4162856 -329.64427 0 243300 -329.64428 -329.64428 -0.61756249 -0.55817018 -0.79585042 -0.49866686 -329.64428 0 243400 -329.64428 -329.64428 -0.7654088 -0.5583012 -0.75294769 -0.98497752 -329.64428 0 243500 -329.64428 -329.64428 -0.46922883 -0.59362329 -0.49744632 -0.31661687 -329.64428 0 243600 -329.64428 -329.64428 0.33095182 0.44040983 0.33672335 0.21572227 -329.64428 0 243700 -329.64428 -329.64428 -0.040028987 -0.054809212 0.23888538 -0.30416313 -329.64428 0 243800 -329.64428 -329.64428 -0.024097992 -0.028149205 -0.032907425 -0.011237347 -329.64428 0 243900 -329.64428 -329.64428 -5.2432715e-05 -6.8269469e-05 -0.00019414603 0.00010511735 -329.64428 0 244000 -329.64428 -329.64428 1.8653112e-06 4.049746e-06 1.0905733e-05 -9.3595456e-06 -329.64428 0 244100 -329.64428 -329.64428 -1.4194609e-08 -1.0813072e-08 -1.9159131e-08 -1.2611623e-08 -329.64428 0 244115 -329.64428 -329.64428 -3.6946994e-08 -8.8455835e-08 5.9371522e-08 -8.175667e-08 -329.64428 0 Loop time of 1.10009 on 1 procs for 935 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644100126 -329.64428165 -329.64428165 Force two-norm initial, final = 0.216799 1.67168e-10 Force max component initial, final = 0.209146 1.0989e-10 Final line search alpha, max atom move = 1 1.0989e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9777 | 0.9777 | 0.9777 | 0.0 | 88.87 Neigh | 0.01953 | 0.01953 | 0.01953 | 0.0 | 1.78 Comm | 0.023642 | 0.023642 | 0.023642 | 0.0 | 2.15 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.09 Other | | 0.07803 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 244115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244115 -329.66679 -329.66679 -104.5336 6.2097795 -0.65146776 -319.15911 -329.66679 0 244200 -329.66742 -329.66742 -0.25242634 -0.92502977 -0.078697008 0.24644775 -329.66742 0 244300 -329.66743 -329.66743 0.1987562 0.42074753 0.0041781438 0.17134293 -329.66743 0 244400 -329.66743 -329.66743 0.034958228 0.18814091 -0.017332482 -0.065933743 -329.66743 0 244500 -329.66743 -329.66743 -0.05862582 -0.04359125 -0.077453909 -0.054832302 -329.66743 0 244600 -329.66743 -329.66743 0.0056890734 0.031840367 0.052892029 -0.067665175 -329.66743 0 244700 -329.66743 -329.66743 0.00027852219 0.0021071777 -0.0025767612 0.00130515 -329.66743 0 244800 -329.66743 -329.66743 0.0001507969 0.00013562053 0.00016122263 0.00015554755 -329.66743 0 244900 -329.66743 -329.66743 2.0894835e-08 -2.6001549e-07 -7.3041802e-09 3.3000417e-07 -329.66743 0 245000 -329.66743 -329.66743 -4.2259834e-08 -4.1507769e-08 -5.1954667e-08 -3.3317066e-08 -329.66743 0 245004 -329.66743 -329.66743 7.3054734e-09 -1.7169453e-09 9.9877133e-09 1.3645652e-08 -329.66743 0 Loop time of 1.14848 on 1 procs for 889 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 = -329.666792007 -329.667429039 -329.667429039 Force two-norm initial, final = 0.409831 2.18394e-11 Force max component initial, final = 0.396492 1.69525e-11 Final line search alpha, max atom move = 1 1.69525e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97719 | 0.97719 | 0.97719 | 0.0 | 85.08 Neigh | 0.019632 | 0.019632 | 0.019632 | 0.0 | 1.71 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 3.43 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.09 Other | | 0.1111 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 245004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245004 -329.69991 -329.69991 -142.14182 37.855356 -3.6890775 -460.59174 -329.69991 0 245100 -329.70125 -329.70125 -4.2164244 -16.899889 7.3957633 -3.1451475 -329.70125 0 245200 -329.70126 -329.70126 -0.033057241 0.016282648 0.021837861 -0.13729223 -329.70126 0 245300 -329.70126 -329.70126 0.22063155 0.22913105 0.23401587 0.19874773 -329.70126 0 245400 -329.70126 -329.70126 0.00036258054 0.00020790699 0.00038120599 0.00049862865 -329.70126 0 245500 -329.70126 -329.70126 -5.5733043e-09 3.3910554e-07 1.1987313e-08 -3.6781276e-07 -329.70126 0 245600 -329.70126 -329.70126 6.1099677e-09 5.3418874e-09 1.0123839e-08 2.8641768e-09 -329.70126 0 245607 -329.70126 -329.70126 -1.306453e-08 -9.6783537e-09 -1.7627149e-08 -1.1888088e-08 -329.70126 0 Loop time of 0.506087 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.699908515 -329.701257649 -329.701257649 Force two-norm initial, final = 0.593082 2.96952e-11 Force max component initial, final = 0.572139 2.18932e-11 Final line search alpha, max atom move = 1 2.18932e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41886 | 0.41886 | 0.41886 | 0.0 | 82.76 Neigh | 0.020734 | 0.020734 | 0.020734 | 0.0 | 4.10 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 3.17 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04968 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245607 -329.74299 -329.74299 -185.59564 56.426493 -10.925667 -602.28775 -329.74299 0 245700 -329.74533 -329.74533 -7.7835948 -14.196712 -11.606386 2.4523142 -329.74533 0 245800 -329.74535 -329.74535 0.12395001 -0.067432888 0.70014354 -0.26086061 -329.74535 0 245900 -329.74535 -329.74535 0.14512174 -0.051119002 0.32148465 0.16499958 -329.74535 0 246000 -329.74535 -329.74535 -0.058732081 -0.13373132 0.016183 -0.058647925 -329.74535 0 246100 -329.74535 -329.74535 1.4666835e-05 2.0092819e-05 6.9957073e-05 -4.6049386e-05 -329.74535 0 246200 -329.74535 -329.74535 -2.290104e-06 -3.971672e-06 1.8051385e-06 -4.7037786e-06 -329.74535 0 246300 -329.74535 -329.74535 2.5215357e-08 9.3063923e-08 -1.4754838e-09 -1.5942368e-08 -329.74535 0 246322 -329.74535 -329.74535 3.7161455e-10 1.3832018e-09 5.9143178e-10 -8.5978996e-10 -329.74535 0 Loop time of 0.742984 on 1 procs for 715 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 = -329.742991608 -329.745349332 -329.745349332 Force two-norm initial, final = 0.776125 7.38227e-12 Force max component initial, final = 0.748052 1.895e-12 Final line search alpha, max atom move = 1 1.895e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62296 | 0.62296 | 0.62296 | 0.0 | 83.85 Neigh | 0.03104 | 0.03104 | 0.03104 | 0.0 | 4.18 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 2.55 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.10 Other | | 0.06913 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246322 -329.79614 -329.79614 -239.5034 51.631338 -22.895614 -747.24593 -329.79614 0 246400 -329.79978 -329.79978 -6.4703599 -15.82061 20.802929 -24.393398 -329.79978 0 246500 -329.79985 -329.79985 3.0590158 3.7773207 3.5675113 1.8322154 -329.79985 0 246600 -329.79986 -329.79986 -0.57601273 -0.69399261 0.036675129 -1.0707207 -329.79986 0 246700 -329.79986 -329.79986 0.068352203 0.088710537 0.045079709 0.071266363 -329.79986 0 246800 -329.79986 -329.79986 0.0004575344 0.00044310839 0.00047196213 0.00045753269 -329.79986 0 246900 -329.79986 -329.79986 6.6033952e-06 5.6769974e-06 7.3593196e-06 6.7738686e-06 -329.79986 0 247000 -329.79986 -329.79986 8.3334853e-09 7.2197847e-08 -2.3991104e-08 -2.3206287e-08 -329.79986 0 247080 -329.79986 -329.79986 -1.5211675e-09 -2.1707541e-09 6.3432604e-09 -8.7360088e-09 -329.79986 0 Loop time of 1.08138 on 1 procs for 758 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796142894 -329.799855482 -329.799855482 Force two-norm initial, final = 0.961027 1.91194e-11 Force max component initial, final = 0.92793 1.08495e-11 Final line search alpha, max atom move = 1 1.08495e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89026 | 0.89026 | 0.89026 | 0.0 | 82.33 Neigh | 0.059065 | 0.059065 | 0.059065 | 0.0 | 5.46 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 2.40 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.1052 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247080 -329.85995 -329.85995 -298.17645 31.187244 -37.180996 -888.5356 -329.85995 0 247100 -329.86492 -329.86492 19.354645 78.89117 39.228617 -60.055851 -329.86492 0 247200 -329.86532 -329.86532 -2.9165675 -2.6884939 -7.4247911 1.3635823 -329.86532 0 247300 -329.86533 -329.86533 -1.523624 -1.4838671 -2.4178699 -0.66913502 -329.86533 0 247400 -329.86533 -329.86533 -0.094762579 -0.047338817 -0.17764869 -0.059300229 -329.86533 0 247500 -329.86533 -329.86533 -0.00016993582 -0.32638482 0.0290657 0.29680931 -329.86533 0 247600 -329.86533 -329.86533 0.038843646 0.042715947 0.036057539 0.037757453 -329.86533 0 247681 -329.86533 -329.86533 -6.1560369e-05 -0.0003715546 -0.0010123453 0.0011992188 -329.86533 0 Loop time of 0.834795 on 1 procs for 601 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85994613 -329.865326603 -329.865326603 Force two-norm initial, final = 1.14099 2.0098e-06 Force max component initial, final = 1.10313 1.48903e-06 Final line search alpha, max atom move = 1 1.48903e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65689 | 0.65689 | 0.65689 | 0.0 | 78.69 Neigh | 0.089106 | 0.089106 | 0.089106 | 0.0 | 10.67 Comm | 0.04315 | 0.04315 | 0.04315 | 0.0 | 5.17 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.04492 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247681 -329.9348 -329.9348 -347.77362 11.78761 -47.197202 -1007.9113 -329.9348 0 247700 -329.94135 -329.94135 -155.93934 -119.78735 -1.6529902 -346.37769 -329.94135 0 247800 -329.94193 -329.94193 15.386955 3.5718592 34.323632 8.2653735 -329.94193 0 247900 -329.94194 -329.94194 -0.48427749 -1.1033387 1.8051482 -2.154642 -329.94194 0 248000 -329.94194 -329.94194 -0.056578168 -0.054876189 -0.064530618 -0.050327697 -329.94194 0 248100 -329.94194 -329.94194 -0.0092171239 -0.011957862 -0.007519923 -0.0081735866 -329.94194 0 248163 -329.94194 -329.94194 3.2337184e-07 -4.7753571e-07 6.5553516e-07 7.9211607e-07 -329.94194 0 Loop time of 0.389375 on 1 procs for 482 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 = -329.934803272 -329.941941109 -329.941941109 Force two-norm initial, final = 1.29419 1.57075e-08 Force max component initial, final = 1.25098 3.9621e-09 Final line search alpha, max atom move = 1 3.9621e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3003 | 0.3003 | 0.3003 | 0.0 | 77.12 Neigh | 0.041037 | 0.041037 | 0.041037 | 0.0 | 10.54 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 3.34 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.13 Other | | 0.03443 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248163 -330.01967 -330.01967 -376.10977 3.2798759 -47.180904 -1084.4283 -330.01967 0 248200 -330.02797 -330.02797 -3.1661015 1.4061406 0.15126635 -11.055712 -330.02797 0 248300 -330.02828 -330.02828 -1.4786337 2.0750337 -4.6348773 -1.8760574 -330.02828 0 248400 -330.02828 -330.02828 -0.19192556 -0.65777248 0.33034104 -0.24834524 -330.02828 0 248500 -330.02828 -330.02828 -0.43545378 -1.1585878 -0.015007803 -0.13276576 -330.02828 0 248600 -330.02828 -330.02828 -0.055817448 -0.071317004 -0.017499289 -0.078636052 -330.02828 0 248700 -330.02828 -330.02828 -0.0024272915 -0.0030335844 -0.0020131673 -0.0022351228 -330.02828 0 248800 -330.02828 -330.02828 -0.00045138816 -0.00062926532 -0.00045901246 -0.00026588669 -330.02828 0 248900 -330.02828 -330.02828 2.894386e-05 -1.3027954e-05 -6.6105345e-05 0.00016596488 -330.02828 0 249000 -330.02828 -330.02828 -1.277082e-08 -2.7014306e-08 -1.1912533e-08 6.1437866e-10 -330.02828 0 249013 -330.02828 -330.02828 -3.9962991e-09 -3.0997788e-09 -5.5200289e-09 -3.3690896e-09 -330.02828 0 Loop time of 0.762818 on 1 procs for 850 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.019665121 -330.028284582 -330.028284582 Force two-norm initial, final = 1.39355 1.01715e-11 Force max component initial, final = 1.3455 6.84676e-12 Final line search alpha, max atom move = 1 6.84676e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64282 | 0.64282 | 0.64282 | 0.0 | 84.27 Neigh | 0.040792 | 0.040792 | 0.040792 | 0.0 | 5.35 Comm | 0.020601 | 0.020601 | 0.020601 | 0.0 | 2.70 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.05768 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249013 -330.11122 -330.11122 -385.97403 -7.7413631 -39.002162 -1111.1786 -330.11122 0 249100 -330.12074 -330.12074 -7.4672392 -7.2056525 -19.425925 4.2298595 -330.12074 0 249200 -330.1208 -330.1208 -0.1551854 -0.95007462 -0.27303881 0.75755722 -330.1208 0 249300 -330.1208 -330.1208 0.86863501 2.4044519 0.93185902 -0.73040586 -330.1208 0 249400 -330.1208 -330.1208 -0.91068429 -0.48674126 -0.96161512 -1.2836965 -330.1208 0 249500 -330.1208 -330.1208 -0.083368588 -0.11543216 -0.030696956 -0.10397665 -330.1208 0 249600 -330.1208 -330.1208 0.010690359 0.030099205 0.0058796288 -0.0039077579 -330.1208 0 249700 -330.1208 -330.1208 -0.036934317 -0.017301683 -0.029001972 -0.064499296 -330.1208 0 249800 -330.1208 -330.1208 -5.5024045e-06 -1.8708727e-05 -1.4995783e-05 1.7197296e-05 -330.1208 0 249847 -330.1208 -330.1208 3.0272101e-05 -7.9337827e-05 -3.3365802e-05 0.00020351993 -330.1208 0 Loop time of 0.787194 on 1 procs for 834 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.111222458 -330.120804172 -330.120804172 Force two-norm initial, final = 1.42985 2.7448e-07 Force max component initial, final = 1.37822 2.52484e-07 Final line search alpha, max atom move = 1 2.52484e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65561 | 0.65561 | 0.65561 | 0.0 | 83.28 Neigh | 0.032297 | 0.032297 | 0.032297 | 0.0 | 4.10 Comm | 0.020785 | 0.020785 | 0.020785 | 0.0 | 2.64 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.11 Other | | 0.07753 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249847 -330.20441 -330.20441 -385.04787 -37.974244 -26.672194 -1090.4972 -330.20441 0 249900 -330.21405 -330.21405 69.015393 92.905976 37.073983 77.066221 -330.21405 0 250000 -330.2143 -330.2143 0.19236339 -1.8291936 -0.92944827 3.335732 -330.2143 0 250100 -330.2143 -330.2143 -1.1500787 -1.360956 -0.69868921 -1.3905909 -330.2143 0 250200 -330.2143 -330.2143 3.5915283 1.9865038 2.8297675 5.9583135 -330.2143 0 250300 -330.2143 -330.2143 -0.21031931 -0.37007916 0.081518142 -0.34239693 -330.2143 0 250400 -330.2143 -330.2143 -0.059945295 -0.16194273 -0.0035478567 -0.014345295 -330.2143 0 250460 -330.2143 -330.2143 -0.040762788 -0.088290986 -0.024132015 -0.0098653613 -330.2143 0 Loop time of 0.515566 on 1 procs for 613 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 = -330.204409336 -330.214299868 -330.214299868 Force two-norm initial, final = 1.40613 0.000142045 Force max component initial, final = 1.35211 0.00010941 Final line search alpha, max atom move = 1 0.00010941 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40529 | 0.40529 | 0.40529 | 0.0 | 78.61 Neigh | 0.043875 | 0.043875 | 0.043875 | 0.0 | 8.51 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 3.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.11 Other | | 0.04655 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250460 -330.29302 -330.29302 -367.89512 -82.48338 -7.2848935 -1013.9171 -330.29302 0 250500 -330.30196 -330.30196 -2.4634639 -28.322506 40.646478 -19.714364 -330.30196 0 250600 -330.30228 -330.30228 -2.8294262 -2.9875314 -2.4789271 -3.0218199 -330.30228 0 250700 -330.30229 -330.30229 0.29117228 -0.057867517 0.068918937 0.86246541 -330.30229 0 250800 -330.30229 -330.30229 -0.0037786443 -0.09490978 -0.19068599 0.27425984 -330.30229 0 250900 -330.30229 -330.30229 0.0032689455 0.0084642635 -0.018316342 0.019658915 -330.30229 0 251000 -330.30229 -330.30229 1.7400342e-05 -0.0014334365 0.00027427462 0.0012113629 -330.30229 0 251008 -330.30229 -330.30229 1.5627469e-05 -0.00044302058 9.3736152e-05 0.00039616684 -330.30229 0 Loop time of 0.697914 on 1 procs for 548 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 = -330.293021374 -330.302288843 -330.302288843 Force two-norm initial, final = 1.31244 7.59134e-07 Force max component initial, final = 1.25674 5.48836e-07 Final line search alpha, max atom move = 1 5.48836e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57143 | 0.57143 | 0.57143 | 0.0 | 81.88 Neigh | 0.03 | 0.03 | 0.03 | 0.0 | 4.30 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 4.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.07 Other | | 0.0651 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 88 Dangerous builds = 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 : 251008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251008 -330.36961 -330.36961 -317.85544 -122.28666 25.226731 -856.5064 -330.36961 0 251100 -330.37694 -330.37694 0.93417652 3.3345397 -0.52957156 -0.0024385524 -330.37694 0 251200 -330.37695 -330.37695 0.05483874 0.93743171 -1.2688962 0.49598074 -330.37695 0 251300 -330.37695 -330.37695 -0.92709625 -0.43340348 -1.121282 -1.2266033 -330.37695 0 251400 -330.37695 -330.37695 -0.13655003 -0.050781979 -0.21711703 -0.14175109 -330.37695 0 251500 -330.37695 -330.37695 -0.056173007 -0.060740422 -0.029204794 -0.078573806 -330.37695 0 251600 -330.37695 -330.37695 -0.060306208 -0.23909591 0.062229966 -0.0040526781 -330.37695 0 251700 -330.37695 -330.37695 -0.024920929 -0.043829117 -0.0041070744 -0.026826594 -330.37695 0 251800 -330.37695 -330.37695 0.00012089251 0.0013312078 0.002564453 -0.0035329833 -330.37695 0 251900 -330.37695 -330.37695 6.925194e-06 6.7495869e-06 7.4070678e-06 6.6189272e-06 -330.37695 0 252000 -330.37695 -330.37695 3.7379166e-07 4.1459869e-07 3.4061004e-07 3.6616625e-07 -330.37695 0 252086 -330.37695 -330.37695 -4.3971504e-09 -5.385538e-09 -4.4361954e-09 -3.3697177e-09 -330.37695 0 Loop time of 0.810348 on 1 procs for 1078 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 = -330.36961182 -330.376946671 -330.376946671 Force two-norm initial, final = 1.11771 1.2014e-11 Force max component initial, final = 1.0613 6.67049e-12 Final line search alpha, max atom move = 1 6.67049e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 84.36 Neigh | 0.023061 | 0.023061 | 0.023061 | 0.0 | 2.85 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 2.98 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.12 Other | | 0.07837 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 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 : 252086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252086 -330.42609 -330.42609 -219.78544 -140.22728 69.008187 -588.13722 -330.42609 0 252100 -330.42956 -330.42956 22.049792 -20.704477 40.516725 46.337129 -330.42956 0 252200 -330.43007 -330.43007 -4.3409911 -0.49155442 -2.0766869 -10.454732 -330.43007 0 252300 -330.43012 -330.43012 2.0909419 0.47159528 3.385311 2.4159194 -330.43012 0 252400 -330.43013 -330.43013 0.92370116 0.87909196 0.70188062 1.1901309 -330.43013 0 252500 -330.43013 -330.43013 0.10879397 0.11255677 0.12324099 0.090584152 -330.43013 0 252600 -330.43013 -330.43013 0.020572993 0.021490182 0.017267886 0.022960912 -330.43013 0 252700 -330.43013 -330.43013 -4.1109353e-05 -1.1322185e-05 0.00025001031 -0.00036201618 -330.43013 0 252800 -330.43013 -330.43013 4.5241281e-05 4.2177151e-05 4.5956079e-05 4.7590612e-05 -330.43013 0 252849 -330.43013 -330.43013 1.6513317e-06 1.0171734e-06 1.438308e-06 2.4985137e-06 -330.43013 0 Loop time of 0.842647 on 1 procs for 763 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426086005 -330.43013095 -330.43013095 Force two-norm initial, final = 0.785974 3.89803e-09 Force max component initial, final = 0.728563 3.09567e-09 Final line search alpha, max atom move = 1 3.09567e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64173 | 0.64173 | 0.64173 | 0.0 | 76.16 Neigh | 0.066373 | 0.066373 | 0.066373 | 0.0 | 7.88 Comm | 0.04895 | 0.04895 | 0.04895 | 0.0 | 5.81 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.08473 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252849 -330.45642 -330.45642 -84.600076 -132.56064 115.66984 -236.90943 -330.45642 0 252900 -330.45724 -330.45724 -8.2017226 -23.261228 -0.51437095 -0.82956941 -330.45724 0 253000 -330.45728 -330.45728 3.1220374 2.6641553 3.2880695 3.4138874 -330.45728 0 253100 -330.45728 -330.45728 0.071494498 1.0706878 -0.88385495 0.027650689 -330.45728 0 253200 -330.45728 -330.45728 0.14955629 0.18310358 0.095902735 0.16966255 -330.45728 0 253300 -330.45728 -330.45728 0.0056054962 -0.0026545916 -0.0014504069 0.020921487 -330.45728 0 253400 -330.45728 -330.45728 -6.6049532e-06 -0.00053099573 -0.00015778504 0.0006689659 -330.45728 0 253500 -330.45728 -330.45728 2.63055e-06 1.5646837e-05 -1.4331207e-05 6.5760199e-06 -330.45728 0 253600 -330.45728 -330.45728 -2.9316355e-07 -2.5012059e-07 -2.6340122e-07 -3.6596884e-07 -330.45728 0 253611 -330.45728 -330.45728 7.0185029e-08 7.0589963e-08 1.2747065e-07 1.249447e-08 -330.45728 0 Loop time of 0.786802 on 1 procs for 762 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456423664 -330.457278787 -330.457278787 Force two-norm initial, final = 0.37861 1.8134e-10 Force max component initial, final = 0.293413 1.57828e-10 Final line search alpha, max atom move = 1 1.57828e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66522 | 0.66522 | 0.66522 | 0.0 | 84.55 Neigh | 0.028282 | 0.028282 | 0.028282 | 0.0 | 3.59 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 2.47 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.07296 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253611 -330.45903 -330.45903 59.283919 -128.31663 174.26247 131.90592 -330.45903 0 253700 -330.45931 -330.45931 2.9909334 0.45518019 4.8973864 3.6202337 -330.45931 0 253800 -330.45931 -330.45931 -1.0122711 -0.91590802 -0.14637254 -1.9745326 -330.45931 0 253900 -330.45931 -330.45931 -0.48846514 -0.92151166 0.12315056 -0.6670343 -330.45931 0 254000 -330.45931 -330.45931 0.055505048 1.3271437 -1.0593802 -0.10124836 -330.45931 0 254008 -330.45931 -330.45931 -0.055007728 -0.043296678 -0.064773149 -0.056953357 -330.45931 0 Loop time of 0.589397 on 1 procs for 397 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45903319 -330.459309457 -330.459309457 Force two-norm initial, final = 0.319471 0.000199823 Force max component initial, final = 0.215806 8.02027e-05 Final line search alpha, max atom move = 1 8.02027e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47381 | 0.47381 | 0.47381 | 0.0 | 80.39 Neigh | 0.017274 | 0.017274 | 0.017274 | 0.0 | 2.93 Comm | 0.020899 | 0.020899 | 0.020899 | 0.0 | 3.55 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.07688 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 254008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254008 -330.43765 -330.43765 165.63725 -144.7469 220.30294 421.35571 -330.43765 0 254100 -330.4392 -330.4392 -0.65584129 -2.4254982 -0.038746976 0.49672132 -330.4392 0 254200 -330.4392 -330.4392 -0.38920479 -0.96722014 0.71834808 -0.9187423 -330.4392 0 254300 -330.4392 -330.4392 -0.040980118 -0.0077836573 -0.037848542 -0.077308156 -330.4392 0 254400 -330.43921 -330.43921 -0.53110947 -0.497404 -0.83577431 -0.26015009 -330.43921 0 254442 -330.43921 -330.43921 -0.00071319042 0.0035079705 -0.0031913938 -0.002456148 -330.43921 0 Loop time of 0.37967 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437650722 -330.439205011 -330.439205011 Force two-norm initial, final = 0.6352 1.37305e-05 Force max component initial, final = 0.52183 4.34628e-06 Final line search alpha, max atom move = 1 4.34628e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31051 | 0.31051 | 0.31051 | 0.0 | 81.79 Neigh | 0.01975 | 0.01975 | 0.01975 | 0.0 | 5.20 Comm | 0.012171 | 0.012171 | 0.012171 | 0.0 | 3.21 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.12 Other | | 0.03671 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 254442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254442 -330.39804 -330.39804 181.46817 44.07291 2.5355845 497.79602 -330.39804 0 254500 -330.40003 -330.40003 5.9025257 17.060556 -8.0140574 8.6610788 -330.40003 0 254600 -330.40007 -330.40007 2.5574577 1.8085607 3.0603986 2.8034137 -330.40007 0 254700 -330.40007 -330.40007 0.21784469 -0.17588443 1.0254085 -0.19599004 -330.40007 0 254800 -330.40007 -330.40007 -0.040190234 -0.31925864 -0.065770779 0.26445872 -330.40007 0 254900 -330.40007 -330.40007 0.0033092536 0.003027055 0.0040990218 0.0028016841 -330.40007 0 254968 -330.40007 -330.40007 0.010241394 0.0097887551 0.012807435 0.0081279929 -330.40007 0 Loop time of 0.962598 on 1 procs for 526 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 = -330.398037338 -330.400071315 -330.400071315 Force two-norm initial, final = 0.646523 2.24614e-05 Force max component initial, final = 0.616569 1.58668e-05 Final line search alpha, max atom move = 1 1.58668e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75559 | 0.75559 | 0.75559 | 0.0 | 78.49 Neigh | 0.09412 | 0.09412 | 0.09412 | 0.0 | 9.78 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 4.53 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.06858 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254968 -330.3547 -330.3547 237.27025 -150.26149 211.89831 650.17393 -330.3547 0 255000 -330.35783 -330.35783 54.889443 69.510626 -6.0976175 101.25532 -330.35783 0 255100 -330.35796 -330.35796 -0.28773422 -0.28758249 -0.32273659 -0.25288358 -330.35796 0 255200 -330.35796 -330.35796 0.13526902 -0.30909463 0.69450961 0.020392089 -330.35796 0 255300 -330.35796 -330.35796 0.042271204 0.088536888 0.17268781 -0.13441109 -330.35796 0 255400 -330.35796 -330.35796 -0.004617603 0.033569482 0.023885852 -0.071308144 -330.35796 0 255500 -330.35796 -330.35796 0.0024810444 0.0027429409 0.002552264 0.0021479282 -330.35796 0 255600 -330.35796 -330.35796 7.1732124e-08 -1.0084982e-06 -3.9587451e-07 1.6195691e-06 -330.35796 0 255700 -330.35796 -330.35796 3.5056775e-10 -1.8857256e-09 2.6848895e-09 2.5253938e-10 -330.35796 0 255750 -330.35796 -330.35796 5.864573e-10 -2.4610031e-09 -2.0840058e-10 4.4287755e-09 -330.35796 0 Loop time of 1.42824 on 1 procs for 782 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354702103 -330.357958492 -330.357958492 Force two-norm initial, final = 0.899592 7.53852e-12 Force max component initial, final = 0.805402 5.48524e-12 Final line search alpha, max atom move = 1 5.48524e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 84.91 Neigh | 0.063958 | 0.063958 | 0.063958 | 0.0 | 4.48 Comm | 0.035322 | 0.035322 | 0.035322 | 0.0 | 2.47 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.1152 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255750 -330.3053 -330.3053 240.22628 -156.49784 199.7219 677.45478 -330.3053 0 255800 -330.30863 -330.30863 -11.357313 10.502049 -3.9854331 -40.588556 -330.30863 0 255900 -330.30871 -330.30871 0.59941418 0.26830675 1.1181157 0.41182003 -330.30871 0 256000 -330.30871 -330.30871 0.95430195 1.3788656 1.5290058 -0.04496556 -330.30871 0 256100 -330.30871 -330.30871 0.03237336 0.091821165 -0.025218017 0.030516932 -330.30871 0 256200 -330.30871 -330.30871 7.5079123e-06 -3.2899791e-05 4.5862106e-05 9.5614219e-06 -330.30871 0 256300 -330.30871 -330.30871 -1.0766179e-06 -1.2834383e-06 -9.4201963e-07 -1.0043957e-06 -330.30871 0 256345 -330.30871 -330.30871 3.1374274e-08 3.2601758e-08 3.1786728e-08 2.9734336e-08 -330.30871 0 Loop time of 1.16722 on 1 procs for 595 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.305302415 -330.308714627 -330.308714627 Force two-norm initial, final = 0.92977 9.05908e-11 Force max component initial, final = 0.839327 4.04095e-11 Final line search alpha, max atom move = 1 4.04095e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92296 | 0.92296 | 0.92296 | 0.0 | 79.07 Neigh | 0.050624 | 0.050624 | 0.050624 | 0.0 | 4.34 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 3.05 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.07 Other | | 0.1572 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256345 -330.2551 -330.2551 227.72592 -142.09006 178.25167 647.01616 -330.2551 0 256400 -330.25807 -330.25807 -46.349453 -55.242771 -33.299461 -50.506128 -330.25807 0 256500 -330.25813 -330.25813 -3.2102099 -0.41888789 -4.4462191 -4.7655227 -330.25813 0 256600 -330.25813 -330.25813 0.14447321 0.008323107 0.33672226 0.088374266 -330.25813 0 256700 -330.25813 -330.25813 0.0035246648 -0.0025423283 0.011078492 0.0020378307 -330.25813 0 256800 -330.25813 -330.25813 -0.016134894 -0.023430973 -0.010785835 -0.014187874 -330.25813 0 256900 -330.25813 -330.25813 -0.0045552948 -0.005246378 -0.0050947895 -0.0033247169 -330.25813 0 256948 -330.25813 -330.25813 0.0067893627 0.0019432256 0.0052705126 0.01315435 -330.25813 0 Loop time of 1.12423 on 1 procs for 603 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255096412 -330.258130341 -330.258130341 Force two-norm initial, final = 0.881785 1.79567e-05 Force max component initial, final = 0.801743 1.62977e-05 Final line search alpha, max atom move = 1 1.62977e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90381 | 0.90381 | 0.90381 | 0.0 | 80.39 Neigh | 0.060988 | 0.060988 | 0.060988 | 0.0 | 5.42 Comm | 0.034327 | 0.034327 | 0.034327 | 0.0 | 3.05 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.06 Other | | 0.1242 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256948 -330.20847 -330.20847 207.33231 -106.33201 152.1147 576.21424 -330.20847 0 257000 -330.2108 -330.2108 -2.5904082 33.117644 5.5356287 -46.424498 -330.2108 0 257100 -330.21084 -330.21084 2.8925422 1.4314125 3.8179485 3.4282655 -330.21084 0 257200 -330.21084 -330.21084 0.18085095 -0.52357228 -0.49019126 1.5563164 -330.21084 0 257300 -330.21084 -330.21084 -0.01783035 -0.011479521 -0.028158065 -0.013853464 -330.21084 0 257400 -330.21084 -330.21084 -2.1055296e-06 8.8404389e-05 -9.8392243e-05 3.671266e-06 -330.21084 0 257500 -330.21084 -330.21084 -3.1458725e-06 -2.7716119e-06 -3.3826842e-06 -3.2833213e-06 -330.21084 0 257600 -330.21084 -330.21084 -7.4473766e-09 5.1223397e-08 -6.3511032e-09 -6.7214424e-08 -330.21084 0 257642 -330.21084 -330.21084 -3.3898118e-09 -4.0585295e-09 -2.9404067e-09 -3.1704993e-09 -330.21084 0 Loop time of 1.11489 on 1 procs for 694 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208474503 -330.21084298 -330.21084298 Force two-norm initial, final = 0.778415 9.61224e-12 Force max component initial, final = 0.714119 5.03144e-12 Final line search alpha, max atom move = 1 5.03144e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93792 | 0.93792 | 0.93792 | 0.0 | 84.13 Neigh | 0.077309 | 0.077309 | 0.077309 | 0.0 | 6.93 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 1.86 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.08 Other | | 0.07788 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 257642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257642 -330.16879 -330.16879 179.79882 -59.369302 122.28906 476.47668 -330.16879 0 257700 -330.17036 -330.17036 -1.5803021 0.27668379 -1.6145258 -3.4030642 -330.17036 0 257800 -330.1704 -330.1704 -0.74302765 -0.92196185 -0.83554054 -0.47158055 -330.1704 0 257900 -330.1704 -330.1704 -0.024213212 -0.014314233 -0.037013942 -0.021311462 -330.1704 0 258000 -330.1704 -330.1704 -0.046522127 -0.049984125 -0.067101514 -0.02248074 -330.1704 0 258100 -330.1704 -330.1704 -1.3419739e-05 -0.0001639702 -0.00010432282 0.0002280338 -330.1704 0 258131 -330.1704 -330.1704 -6.4280115e-08 -1.6343416e-06 2.6644009e-06 -1.2228997e-06 -330.1704 0 Loop time of 0.938205 on 1 procs for 489 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.168792482 -330.170402783 -330.170402783 Force two-norm initial, final = 0.637509 9.83541e-09 Force max component initial, final = 0.590598 3.3029e-09 Final line search alpha, max atom move = 1 3.3029e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72498 | 0.72498 | 0.72498 | 0.0 | 77.27 Neigh | 0.03873 | 0.03873 | 0.03873 | 0.0 | 4.13 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 1.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.1587 | | | 16.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258131 -330.13833 -330.13833 141.89243 -18.136879 88.341446 355.47273 -330.13833 0 258200 -330.13922 -330.13922 0.10616714 1.8643211 -1.6567222 0.11090253 -330.13922 0 258300 -330.13923 -330.13923 0.10567098 1.7635307 -1.9711839 0.52466609 -330.13923 0 258400 -330.13923 -330.13923 0.63324983 0.26835004 0.34630736 1.2850921 -330.13923 0 258500 -330.13923 -330.13923 0.37149529 0.20081671 0.40654107 0.50712811 -330.13923 0 258600 -330.13923 -330.13923 -0.00015083507 0.0074713972 -0.0097365685 0.0018126661 -330.13923 0 258630 -330.13923 -330.13923 -0.00036019786 -0.00040151643 -0.00019757561 -0.00048150154 -330.13923 0 Loop time of 0.970581 on 1 procs for 499 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 = -330.138326562 -330.139227741 -330.139227741 Force two-norm initial, final = 0.472146 2.39484e-06 Force max component initial, final = 0.440671 8.75175e-07 Final line search alpha, max atom move = 1 8.75175e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81551 | 0.81551 | 0.81551 | 0.0 | 84.02 Neigh | 0.020692 | 0.020692 | 0.020692 | 0.0 | 2.13 Comm | 0.040278 | 0.040278 | 0.040278 | 0.0 | 4.15 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.06 Other | | 0.09337 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 258630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258630 -330.11844 -330.11844 92.635739 5.9481056 51.956606 220.0025 -330.11844 0 258700 -330.11878 -330.11878 14.334412 18.628611 8.9428738 15.431751 -330.11878 0 258800 -330.11879 -330.11879 -0.53694226 -0.31450249 -1.2183143 -0.078009955 -330.11879 0 258900 -330.11879 -330.11879 -0.36195274 -0.78380897 -0.00058026886 -0.30146898 -330.11879 0 259000 -330.11879 -330.11879 0.56087301 0.58618124 0.59040636 0.50603144 -330.11879 0 259100 -330.11879 -330.11879 -0.00056350627 -0.0012440309 0.0015794037 -0.0020258917 -330.11879 0 259126 -330.11879 -330.11879 0.0009901188 0.0014729612 0.0010028556 0.00049453961 -330.11879 0 Loop time of 0.747225 on 1 procs for 496 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.118438134 -330.118792026 -330.118792026 Force two-norm initial, final = 0.291366 3.30943e-06 Force max component initial, final = 0.272762 1.82634e-06 Final line search alpha, max atom move = 1 1.82634e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59411 | 0.59411 | 0.59411 | 0.0 | 79.51 Neigh | 0.048422 | 0.048422 | 0.048422 | 0.0 | 6.48 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 3.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.07984 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 259126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259126 -330.10985 -330.10985 31.642633 4.5758846 15.287024 75.06499 -330.10985 0 259200 -330.1099 -330.1099 -0.58088663 -1.4175833 -0.010202737 -0.31487391 -330.1099 0 259300 -330.10991 -330.10991 -0.2664238 -0.37210792 -0.36883068 -0.058332796 -330.10991 0 259400 -330.10991 -330.10991 -0.11330395 -0.10121439 -0.028207518 -0.21048993 -330.10991 0 259500 -330.10991 -330.10991 -0.0031968079 0.0090015124 0.0095327776 -0.028124714 -330.10991 0 259535 -330.10991 -330.10991 0.0004250131 0.0013230123 0.0011622878 -0.0012102608 -330.10991 0 Loop time of 0.665308 on 1 procs for 409 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109854338 -330.10990562 -330.10990562 Force two-norm initial, final = 0.0997566 5.23001e-06 Force max component initial, final = 0.0930735 1.64045e-06 Final line search alpha, max atom move = 1 1.64045e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56826 | 0.56826 | 0.56826 | 0.0 | 85.41 Neigh | 0.0051579 | 0.0051579 | 0.0051579 | 0.0 | 0.78 Comm | 0.010057 | 0.010057 | 0.010057 | 0.0 | 1.51 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.06 Other | | 0.08129 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 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 : 259535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259535 -330.11279 -330.11279 -35.20324 -12.537146 -20.85095 -72.221624 -330.11279 0 259600 -330.11284 -330.11284 -1.0524534 -2.7090472 0.4149332 -0.8632462 -330.11284 0 259700 -330.11284 -330.11284 -0.10659683 0.23204411 -1.1094552 0.55762066 -330.11284 0 259800 -330.11284 -330.11284 -0.46976266 -1.2323419 0.46477924 -0.64172536 -330.11284 0 259900 -330.11284 -330.11284 -0.91041594 -1.2864696 -0.54873328 -0.89604498 -330.11284 0 260000 -330.11284 -330.11284 -0.19126153 -0.043326009 -0.21987408 -0.3105845 -330.11284 0 260100 -330.11284 -330.11284 0.0012032037 0.0012893309 0.0011203571 0.0011999231 -330.11284 0 260166 -330.11284 -330.11284 1.1981467e-05 2.1710237e-05 2.502793e-05 -1.0793766e-05 -330.11284 0 Loop time of 1.09451 on 1 procs for 631 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 = -330.112785517 -330.112837363 -330.112837363 Force two-norm initial, final = 0.0992181 9.13516e-08 Force max component initial, final = 0.0895503 3.1032e-08 Final line search alpha, max atom move = 1 3.1032e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9119 | 0.9119 | 0.9119 | 0.0 | 83.32 Neigh | 0.0077641 | 0.0077641 | 0.0077641 | 0.0 | 0.71 Comm | 0.061208 | 0.061208 | 0.061208 | 0.0 | 5.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.07 Other | | 0.1128 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 260166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260166 -330.12705 -330.12705 -94.255175 -15.167878 -55.886625 -211.71102 -330.12705 0 260200 -330.12739 -330.12739 -2.2264022 -1.6924506 -0.08726764 -4.8994883 -330.12739 0 260300 -330.12741 -330.12741 -0.81848099 -1.367082 -0.40834314 -0.68001787 -330.12741 0 260400 -330.12741 -330.12741 0.013390119 -0.12120826 0.076582407 0.084796208 -330.12741 0 260500 -330.12741 -330.12741 -0.041127086 0.068024919 -0.22511127 0.033705098 -330.12741 0 260600 -330.12741 -330.12741 -0.10504093 -0.18458217 0.050405083 -0.18094571 -330.12741 0 260700 -330.12741 -330.12741 0.0020641074 0.0017297928 -0.00028715658 0.0047496862 -330.12741 0 260800 -330.12741 -330.12741 -1.0978386e-05 -3.2794868e-05 3.4610831e-05 -3.475112e-05 -330.12741 0 260900 -330.12741 -330.12741 5.8762487e-08 3.3397095e-08 7.5686027e-08 6.7204338e-08 -330.12741 0 260981 -330.12741 -330.12741 -3.3773741e-11 -2.998853e-09 -3.7414443e-11 2.9349462e-09 -330.12741 0 Loop time of 1.16643 on 1 procs for 815 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.127053915 -330.127405208 -330.127405208 Force two-norm initial, final = 0.282955 6.3307e-12 Force max component initial, final = 0.262501 3.71798e-12 Final line search alpha, max atom move = 1 3.71798e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96072 | 0.96072 | 0.96072 | 0.0 | 82.36 Neigh | 0.02902 | 0.02902 | 0.02902 | 0.0 | 2.49 Comm | 0.068832 | 0.068832 | 0.068832 | 0.0 | 5.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.07 Other | | 0.1069 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 260981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260981 -330.15206 -330.15206 -141.04394 5.5374742 -89.337511 -339.33177 -330.15206 0 261000 -330.15288 -330.15288 -42.971097 -65.655361 -51.896308 -11.361621 -330.15288 0 261100 -330.15295 -330.15295 1.1212641 1.565287 0.010512527 1.7879929 -330.15295 0 261200 -330.15295 -330.15295 0.84449932 1.0553328 0.43230979 1.0458554 -330.15295 0 261300 -330.15295 -330.15295 -0.025995839 -0.22476445 0.15497477 -0.00819784 -330.15295 0 261400 -330.15295 -330.15295 -0.009492288 -0.022391223 -0.018284633 0.012198992 -330.15295 0 261447 -330.15295 -330.15295 -0.0016114 0.0025826046 -0.0036266254 -0.0037901791 -330.15295 0 Loop time of 0.367088 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152063787 -330.152954043 -330.152954043 Force two-norm initial, final = 0.451795 8.22694e-06 Force max component initial, final = 0.420704 4.69921e-06 Final line search alpha, max atom move = 1 4.69921e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30229 | 0.30229 | 0.30229 | 0.0 | 82.35 Neigh | 0.018827 | 0.018827 | 0.018827 | 0.0 | 5.13 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 3.15 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03384 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 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 : 261447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261447 -330.18669 -330.18669 -177.29971 41.260048 -119.55814 -453.60102 -330.18669 0 261500 -330.18823 -330.18823 12.305088 3.7744414 19.428155 13.712668 -330.18823 0 261600 -330.18828 -330.18828 -13.655853 -8.6452165 -7.9471552 -24.375186 -330.18828 0 261700 -330.18829 -330.18829 0.18275848 -0.22224174 0.13504409 0.63547309 -330.18829 0 261800 -330.18829 -330.18829 0.0049154541 -0.20654213 -0.056380959 0.27766945 -330.18829 0 261900 -330.18829 -330.18829 8.7928058e-06 4.9777955e-05 -0.00011550143 9.2101894e-05 -330.18829 0 262000 -330.18829 -330.18829 1.5271358e-06 -1.2313265e-06 5.5497022e-06 2.6303166e-07 -330.18829 0 262100 -330.18829 -330.18829 -3.0682986e-08 1.4280943e-07 -2.2042796e-07 -1.4430423e-08 -330.18829 0 262120 -330.18829 -330.18829 -5.6804632e-08 -6.2855423e-08 -1.6830256e-08 -9.0728216e-08 -330.18829 0 Loop time of 0.705064 on 1 procs for 673 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.18668894 -330.18828577 -330.18828577 Force two-norm initial, final = 0.60542 1.97027e-10 Force max component initial, final = 0.562309 1.12479e-10 Final line search alpha, max atom move = 1 1.12479e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58312 | 0.58312 | 0.58312 | 0.0 | 82.70 Neigh | 0.034005 | 0.034005 | 0.034005 | 0.0 | 4.82 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 2.36 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.0706 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262120 -330.22903 -330.22903 -204.52033 81.968702 -145.43106 -550.09862 -330.22903 0 262200 -330.23138 -330.23138 -4.7715296 -7.9701386 4.0575148 -10.401965 -330.23138 0 262300 -330.2314 -330.2314 -1.6878437 -1.6367761 -1.5079137 -1.9188413 -330.2314 0 262400 -330.2314 -330.2314 0.044178974 0.037666336 0.048600129 0.046270456 -330.2314 0 262500 -330.2314 -330.2314 0.0026083079 0.0032238564 0.002326846 0.0022742211 -330.2314 0 262600 -330.2314 -330.2314 6.4352787e-07 -5.2937567e-07 1.246637e-06 1.2133223e-06 -330.2314 0 262700 -330.2314 -330.2314 2.3960602e-08 5.0113123e-08 -2.3348067e-08 4.5116749e-08 -330.2314 0 262771 -330.2314 -330.2314 1.689741e-08 9.1540726e-09 2.6267394e-08 1.5270765e-08 -330.2314 0 Loop time of 0.542065 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22902965 -330.231402851 -330.231402851 Force two-norm initial, final = 0.738013 4.02574e-11 Force max component initial, final = 0.681833 3.25538e-11 Final line search alpha, max atom move = 1 3.25538e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44063 | 0.44063 | 0.44063 | 0.0 | 81.29 Neigh | 0.033405 | 0.033405 | 0.033405 | 0.0 | 6.16 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.19 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.04999 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262771 -330.2762 -330.2762 -224.55342 114.17036 -167.98354 -619.84708 -330.2762 0 262800 -330.27902 -330.27902 -13.79995 -40.380974 7.6059174 -8.6247924 -330.27902 0 262900 -330.27926 -330.27926 4.6721187 0.50347198 5.0436399 8.4692443 -330.27926 0 263000 -330.27927 -330.27927 0.96402609 1.2892536 -0.5834681 2.1862928 -330.27927 0 263100 -330.27927 -330.27927 0.086582672 0.15931266 -0.047344949 0.1477803 -330.27927 0 263117 -330.27927 -330.27927 -0.02150474 -0.043037135 -0.0033230948 -0.018153991 -330.27927 0 Loop time of 0.570032 on 1 procs for 346 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276197932 -330.279270767 -330.279270767 Force two-norm initial, final = 0.836389 7.77984e-05 Force max component initial, final = 0.768155 5.33125e-05 Final line search alpha, max atom move = 1 5.33125e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45372 | 0.45372 | 0.45372 | 0.0 | 79.59 Neigh | 0.080766 | 0.080766 | 0.080766 | 0.0 | 14.17 Comm | 0.010219 | 0.010219 | 0.010219 | 0.0 | 1.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.02494 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263117 -330.32419 -330.32419 -234.02856 131.05825 -186.95018 -646.19375 -330.32419 0 263200 -330.32757 -330.32757 12.658775 18.978915 -1.332272 20.329683 -330.32757 0 263300 -330.32765 -330.32765 -0.6712936 -1.1215175 -1.5281368 0.63577343 -330.32765 0 263400 -330.32765 -330.32765 -0.3087403 -1.7611788 -0.3985985 1.2335564 -330.32765 0 263500 -330.32765 -330.32765 -0.056273414 -0.062096879 -0.070553559 -0.036169804 -330.32765 0 263600 -330.32765 -330.32765 0.00047120324 0.00044173422 0.0005288583 0.00044301721 -330.32765 0 263700 -330.32765 -330.32765 1.5280564e-08 9.2241361e-08 -5.1705263e-07 4.7065296e-07 -330.32765 0 263749 -330.32765 -330.32765 -2.2425015e-09 3.4589357e-08 -2.2421258e-08 -1.8895603e-08 -330.32765 0 Loop time of 0.594686 on 1 procs for 632 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324189313 -330.327650455 -330.327650455 Force two-norm initial, final = 0.878238 8.39188e-11 Force max component initial, final = 0.800658 4.28372e-11 Final line search alpha, max atom move = 1 4.28372e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46545 | 0.46545 | 0.46545 | 0.0 | 78.27 Neigh | 0.070637 | 0.070637 | 0.070637 | 0.0 | 11.88 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 2.58 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.04258 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 73 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 : 263749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263749 -330.36748 -330.36748 -223.53767 135.74479 -198.61262 -607.74517 -330.36748 0 263800 -330.3706 -330.3706 -3.9395291 -2.3430991 -1.7137165 -7.7617718 -330.3706 0 263900 -330.37072 -330.37072 2.3217499 -0.591741 4.6803006 2.87669 -330.37072 0 264000 -330.37073 -330.37073 1.2914421 2.0486259 2.3058557 -0.48015529 -330.37073 0 264100 -330.37073 -330.37073 1.4529214 0.80638583 1.4783338 2.0740448 -330.37073 0 264200 -330.37073 -330.37073 0.040726786 0.0033706388 0.15131401 -0.032504292 -330.37073 0 264300 -330.37073 -330.37073 0.025862802 0.068382162 0.020085457 -0.010879212 -330.37073 0 264400 -330.37073 -330.37073 0.062854946 -0.060677677 0.099664954 0.14957756 -330.37073 0 264500 -330.37073 -330.37073 -0.0037785894 -0.0033040423 -0.0035152486 -0.0045164774 -330.37073 0 264600 -330.37073 -330.37073 -0.00023548624 -0.00032920002 -0.0003303892 -4.6869506e-05 -330.37073 0 264643 -330.37073 -330.37073 3.361604e-08 -3.2908176e-07 2.7114136e-07 1.5878852e-07 -330.37073 0 Loop time of 0.91178 on 1 procs for 894 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 = -330.367478295 -330.370731158 -330.370731158 Force two-norm initial, final = 0.83736 1.33758e-09 Force max component initial, final = 0.752875 4.07462e-10 Final line search alpha, max atom move = 1 4.07462e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78279 | 0.78279 | 0.78279 | 0.0 | 85.85 Neigh | 0.030057 | 0.030057 | 0.030057 | 0.0 | 3.30 Comm | 0.021587 | 0.021587 | 0.021587 | 0.0 | 2.37 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07633 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264643 -330.3988 -330.3988 -181.62523 133.06349 -196.41935 -481.51982 -330.3988 0 264700 -330.401 -330.401 -12.006026 -3.1532545 -3.5908723 -29.273952 -330.401 0 264800 -330.40107 -330.40107 -0.25227491 1.5103026 -1.3420582 -0.92506922 -330.40107 0 264900 -330.40107 -330.40107 -0.51247788 -0.50414546 -0.68708033 -0.34620785 -330.40107 0 265000 -330.40107 -330.40107 -0.19621466 0.25097098 -1.436106 0.59649108 -330.40107 0 265100 -330.40107 -330.40107 -0.083095813 -0.22870804 -0.15382028 0.13324088 -330.40107 0 265200 -330.40107 -330.40107 -0.097768275 -0.13261411 -0.11864295 -0.042047765 -330.40107 0 265300 -330.40107 -330.40107 -0.034823429 0.02032704 -0.092864657 -0.031932671 -330.40107 0 265400 -330.40107 -330.40107 0.22451603 0.23665486 0.18773098 0.24916225 -330.40107 0 265500 -330.40107 -330.40107 -0.00043473351 -0.00042744453 -0.00024932658 -0.00062742943 -330.40107 0 265558 -330.40107 -330.40107 -0.00030087269 -0.00074608272 -0.00044668448 0.00029014915 -330.40107 0 Loop time of 1.01868 on 1 procs for 915 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 = -330.398797127 -330.401067804 -330.401067804 Force two-norm initial, final = 0.687177 1.13934e-06 Force max component initial, final = 0.596397 9.23637e-07 Final line search alpha, max atom move = 1 9.23637e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84791 | 0.84791 | 0.84791 | 0.0 | 83.24 Neigh | 0.046935 | 0.046935 | 0.046935 | 0.0 | 4.61 Comm | 0.04677 | 0.04677 | 0.04677 | 0.0 | 4.59 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.08 Other | | 0.07604 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 81 Dangerous builds = 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 : 265558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265558 -330.41005 -330.41005 -93.257891 130.30132 -171.28133 -238.79366 -330.41005 0 265600 -330.41077 -330.41077 24.653347 46.198505 -7.4850643 35.246601 -330.41077 0 265700 -330.41081 -330.41081 -1.4169614 -4.4387655 0.84975773 -0.66187635 -330.41081 0 265800 -330.41081 -330.41081 -1.5067928 -2.203237 -0.63802557 -1.6791158 -330.41081 0 265900 -330.41081 -330.41081 0.074228596 0.30449082 -0.70803083 0.6262258 -330.41081 0 266000 -330.41081 -330.41081 0.0009473446 -0.0036592673 0.0066372753 -0.00013597425 -330.41081 0 266100 -330.41081 -330.41081 -2.3117155e-05 -2.6064721e-05 -2.0480171e-05 -2.2806573e-05 -330.41081 0 266139 -330.41081 -330.41081 3.4416107e-06 3.8002824e-06 3.7558415e-06 2.7687081e-06 -330.41081 0 Loop time of 0.445738 on 1 procs for 581 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.410053581 -330.410812567 -330.410812567 Force two-norm initial, final = 0.409438 7.58528e-09 Force max component initial, final = 0.295717 4.70452e-09 Final line search alpha, max atom move = 1 4.70452e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36191 | 0.36191 | 0.36191 | 0.0 | 81.19 Neigh | 0.029328 | 0.029328 | 0.029328 | 0.0 | 6.58 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 3.18 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.12 Other | | 0.03965 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 86 Dangerous builds = 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 : 266139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266139 -330.39441 -330.39441 85.146557 166.23156 -118.59209 207.8002 -330.39441 0 266200 -330.39502 -330.39502 -1.0322544 0.19916978 -0.52817992 -2.7677529 -330.39502 0 266300 -330.39503 -330.39503 1.1392116 3.3718643 1.5243884 -1.4786178 -330.39503 0 266400 -330.39504 -330.39504 0.58090457 0.65916811 1.0995329 -0.015987338 -330.39504 0 266500 -330.39504 -330.39504 0.15421947 0.048162641 0.46516488 -0.050669111 -330.39504 0 266600 -330.39504 -330.39504 0.0044031611 0.0044584503 -0.019658806 0.028409839 -330.39504 0 266700 -330.39504 -330.39504 0.0014615691 0.0017730399 0.001284479 0.0013271882 -330.39504 0 266800 -330.39504 -330.39504 1.3692776e-06 4.1353035e-06 1.0865961e-06 -1.1140667e-06 -330.39504 0 266900 -330.39504 -330.39504 -4.92716e-08 -1.1580204e-06 1.319209e-06 -3.090034e-07 -330.39504 0 266969 -330.39504 -330.39504 4.9010771e-09 5.2773665e-10 1.1693673e-08 2.4818214e-09 -330.39504 0 Loop time of 0.755643 on 1 procs for 830 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.394412691 -330.395037401 -330.395037401 Force two-norm initial, final = 0.372361 1.49839e-11 Force max component initial, final = 0.257313 1.44838e-11 Final line search alpha, max atom move = 1 1.44838e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65466 | 0.65466 | 0.65466 | 0.0 | 86.64 Neigh | 0.022018 | 0.022018 | 0.022018 | 0.0 | 2.91 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 2.55 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.05878 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266969 -330.34844 -330.34844 313.48776 224.05909 -60.431 776.83519 -330.34844 0 267000 -330.35283 -330.35283 2.1166518 5.5864145 -3.3805513 4.144092 -330.35283 0 267100 -330.35302 -330.35302 -9.1202702 -13.752237 -7.6766077 -5.9319654 -330.35302 0 267200 -330.35303 -330.35303 -1.5054801 0.21568002 -2.2612986 -2.4708216 -330.35303 0 267300 -330.35303 -330.35303 -1.1170679 -2.2578815 -0.46037181 -0.63295042 -330.35303 0 267400 -330.35303 -330.35303 0.20260263 0.31264852 0.016125554 0.27903383 -330.35303 0 267500 -330.35303 -330.35303 0.17873243 0.22325427 0.1077606 0.20518241 -330.35303 0 267600 -330.35303 -330.35303 0.15586505 0.26814992 0.097482918 0.1019623 -330.35303 0 267700 -330.35303 -330.35303 0.03944575 0.080367705 0.042607502 -0.004637957 -330.35303 0 267800 -330.35303 -330.35303 -0.00022461625 -0.00038224597 -0.0010534264 0.00076182367 -330.35303 0 267900 -330.35303 -330.35303 -1.8862272e-05 -7.1261775e-05 0.00021489337 -0.00020021841 -330.35303 0 268000 -330.35303 -330.35303 -7.3268893e-07 -3.8007155e-06 2.4222379e-07 1.3604249e-06 -330.35303 0 268100 -330.35303 -330.35303 3.1696477e-09 -2.6900465e-08 -1.4249083e-08 5.0658491e-08 -330.35303 0 268200 -330.35303 -330.35303 -2.2517586e-08 -1.1145228e-08 -3.9466287e-08 -1.6941243e-08 -330.35303 0 268229 -330.35303 -330.35303 3.0268946e-08 4.1206213e-08 1.8436021e-08 3.1164604e-08 -330.35303 0 Loop time of 1.28275 on 1 procs for 1260 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348442583 -330.353029486 -330.353029486 Force two-norm initial, final = 1.04096 6.85012e-11 Force max component initial, final = 0.961999 5.10399e-11 Final line search alpha, max atom move = 1 5.10399e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 84.65 Neigh | 0.02254 | 0.02254 | 0.02254 | 0.0 | 1.76 Comm | 0.045674 | 0.045674 | 0.045674 | 0.0 | 3.56 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.09 Other | | 0.1272 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268229 -330.28072 -330.28072 426.28012 192.97821 -13.407264 1099.2694 -330.28072 0 268300 -330.289 -330.289 -2.645771 -3.0432306 2.1037684 -6.9978509 -330.289 0 268400 -330.28914 -330.28914 2.5073572 1.7663316 7.0045686 -1.2488287 -330.28914 0 268500 -330.28914 -330.28914 0.70349784 -0.19251314 1.1389509 1.1640558 -330.28914 0 268600 -330.28914 -330.28914 0.32110134 0.034258938 0.9423388 -0.013293701 -330.28914 0 268700 -330.28914 -330.28914 -0.011859715 -0.0083598473 -0.023230189 -0.003989108 -330.28914 0 268745 -330.28914 -330.28914 -0.0015971492 0.00032245634 -0.0099374869 0.0048235828 -330.28914 0 Loop time of 0.430804 on 1 procs for 516 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.280717993 -330.289138983 -330.289138983 Force two-norm initial, final = 1.43571 3.47576e-05 Force max component initial, final = 1.3616 1.2314e-05 Final line search alpha, max atom move = 1 1.2314e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34153 | 0.34153 | 0.34153 | 0.0 | 79.28 Neigh | 0.035943 | 0.035943 | 0.035943 | 0.0 | 8.34 Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 3.26 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.03872 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268745 -330.20061 -330.20061 464.95353 123.12063 19.381313 1252.3586 -330.20061 0 268800 -330.21085 -330.21085 -8.0183642 -50.832381 8.8160404 17.961248 -330.21085 0 268900 -330.21107 -330.21107 -1.0832973 -1.1599999 -0.37916919 -1.7107228 -330.21107 0 269000 -330.21107 -330.21107 1.6911699 1.1297221 1.3003602 2.6434273 -330.21107 0 269100 -330.21107 -330.21107 0.012027902 0.010090833 0.076691322 -0.050698448 -330.21107 0 269187 -330.21107 -330.21107 0.0065087987 -0.013552662 0.020179779 0.012899279 -330.21107 0 Loop time of 0.568865 on 1 procs for 442 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 = -330.200614927 -330.211073615 -330.211073615 Force two-norm initial, final = 1.62011 3.44354e-05 Force max component initial, final = 1.55169 2.50121e-05 Final line search alpha, max atom move = 1 2.50121e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46571 | 0.46571 | 0.46571 | 0.0 | 81.87 Neigh | 0.045879 | 0.045879 | 0.045879 | 0.0 | 8.06 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 2.28 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.07 Other | | 0.04385 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269187 -330.11527 -330.11527 463.48253 49.840751 37.127747 1303.4791 -330.11527 0 269200 -330.12498 -330.12498 17.802698 -59.957084 91.442237 21.922941 -330.12498 0 269300 -330.1262 -330.1262 0.021111362 1.1806065 -3.140267 2.0229946 -330.1262 0 269400 -330.12622 -330.12622 1.5077662 1.4943687 1.9715847 1.0573451 -330.12622 0 269500 -330.12622 -330.12622 1.4594073 2.0039364 1.3416396 1.0326459 -330.12622 0 269600 -330.12622 -330.12622 0.041490021 0.032325131 0.037102156 0.055042775 -330.12622 0 269700 -330.12622 -330.12622 0.021379039 0.023815736 0.034630168 0.0056912118 -330.12622 0 269800 -330.12622 -330.12622 0.00012680507 0.00019311958 -7.1292236e-05 0.00025858787 -330.12622 0 269842 -330.12622 -330.12622 1.5489898e-05 4.2281377e-05 -3.0033837e-05 3.4222155e-05 -330.12622 0 Loop time of 0.900311 on 1 procs for 655 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.115268825 -330.126218391 -330.126218391 Force two-norm initial, final = 1.6797 7.73108e-08 Force max component initial, final = 1.61556 5.24348e-08 Final line search alpha, max atom move = 1 5.24348e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74722 | 0.74722 | 0.74722 | 0.0 | 83.00 Neigh | 0.043894 | 0.043894 | 0.043894 | 0.0 | 4.88 Comm | 0.046744 | 0.046744 | 0.046744 | 0.0 | 5.19 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.06159 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269842 -330.03029 -330.03029 444.22592 -3.6664791 46.661745 1289.6825 -330.03029 0 269900 -330.04048 -330.04048 -22.489654 -15.442538 -33.87125 -18.155175 -330.04048 0 270000 -330.04068 -330.04068 0.032047583 -0.4804852 -0.11421186 0.69083981 -330.04068 0 270100 -330.04068 -330.04068 1.6063502 2.1387107 0.8365427 1.8437972 -330.04068 0 270200 -330.04068 -330.04068 2.969225 -0.14792375 6.3937307 2.661868 -330.04068 0 270300 -330.04068 -330.04068 0.011442564 0.073062438 -0.0064187642 -0.032315982 -330.04068 0 270400 -330.04068 -330.04068 0.029595689 0.034471296 0.0031494529 0.051166319 -330.04068 0 270412 -330.04068 -330.04068 -0.0013249753 0.006214124 -0.025929229 0.015740179 -330.04068 0 Loop time of 0.609162 on 1 procs for 570 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.030291616 -330.040681093 -330.040681093 Force two-norm initial, final = 1.65999 3.90796e-05 Force max component initial, final = 1.59899 3.21576e-05 Final line search alpha, max atom move = 1 3.21576e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50122 | 0.50122 | 0.50122 | 0.0 | 82.28 Neigh | 0.040219 | 0.040219 | 0.040219 | 0.0 | 6.60 Comm | 0.017317 | 0.017317 | 0.017317 | 0.0 | 2.84 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.10 Other | | 0.04966 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270412 -329.95021 -329.95021 417.78989 -28.480986 52.68897 1229.1617 -329.95021 0 270500 -329.95929 -329.95929 -35.50216 -34.572021 -54.379776 -17.554684 -329.95929 0 270600 -329.95938 -329.95938 -0.89047991 -0.87995209 -0.29569337 -1.4957943 -329.95938 0 270700 -329.95938 -329.95938 -0.78774215 -1.4712419 -0.8811349 -0.010849675 -329.95938 0 270800 -329.95938 -329.95938 -0.054925058 -0.76494106 -0.75125816 1.351424 -329.95938 0 270900 -329.95938 -329.95938 0.0070357533 0.015690668 0.00342934 0.0019872523 -329.95938 0 271000 -329.95938 -329.95938 0.01052543 0.0089033324 0.00976524 0.012907717 -329.95938 0 271100 -329.95938 -329.95938 0.00048730153 0.00019447001 1.8989231e-05 0.0012484453 -329.95938 0 271109 -329.95938 -329.95938 -0.0019256044 0.00051389623 -0.0055505168 -0.00074019272 -329.95938 0 Loop time of 0.634355 on 1 procs for 697 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9502106 -329.959381861 -329.959381861 Force two-norm initial, final = 1.58151 7.17596e-06 Force max component initial, final = 1.52446 6.88602e-06 Final line search alpha, max atom move = 1 6.88602e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52429 | 0.52429 | 0.52429 | 0.0 | 82.65 Neigh | 0.029919 | 0.029919 | 0.029919 | 0.0 | 4.72 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.07 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05978 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271109 -329.87838 -329.87838 381.34834 -36.691667 53.08062 1127.6561 -329.87838 0 271200 -329.8858 -329.8858 -27.619974 -45.324485 -31.192706 -6.3427308 -329.8858 0 271300 -329.88591 -329.88591 -0.6919102 -2.531601 -0.18985578 0.64572615 -329.88591 0 271400 -329.88591 -329.88591 -0.57849986 -1.2022257 0.22646061 -0.75973445 -329.88591 0 271500 -329.88592 -329.88592 0.064373159 -0.014490564 0.30352826 -0.095918222 -329.88592 0 271600 -329.88592 -329.88592 -0.090547955 -0.057486702 -0.09755993 -0.11659723 -329.88592 0 271637 -329.88592 -329.88592 0.027776347 0.024258651 0.02314065 0.03592974 -329.88592 0 Loop time of 0.533911 on 1 procs for 528 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 = -329.878380778 -329.885915895 -329.885915895 Force two-norm initial, final = 1.45039 6.15878e-05 Force max component initial, final = 1.39903 4.457e-05 Final line search alpha, max atom move = 1 4.457e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43403 | 0.43403 | 0.43403 | 0.0 | 81.29 Neigh | 0.042772 | 0.042772 | 0.042772 | 0.0 | 8.01 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 2.80 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.10 Other | | 0.04154 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271637 -329.81648 -329.81648 328.98567 -47.742733 44.377276 990.32248 -329.81648 0 271700 -329.82213 -329.82213 -86.472043 -56.825783 -97.761021 -104.82932 -329.82213 0 271800 -329.82219 -329.82219 -2.7879746 5.5040361 -12.748199 -1.1197605 -329.82219 0 271900 -329.82219 -329.82219 -0.45309793 -0.53437307 -0.85877294 0.033852223 -329.82219 0 272000 -329.82219 -329.82219 -0.30022273 -0.51524831 -0.17956425 -0.20585563 -329.82219 0 272100 -329.82219 -329.82219 -0.10185862 -0.25999699 0.097572068 -0.14315093 -329.82219 0 272186 -329.82219 -329.82219 -0.0014143348 -0.0020592349 0.00010136622 -0.0022851356 -329.82219 0 Loop time of 0.633624 on 1 procs for 549 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 = -329.81648414 -329.822188554 -329.822188554 Force two-norm initial, final = 1.27363 1.33608e-05 Force max component initial, final = 1.22904 3.48031e-06 Final line search alpha, max atom move = 1 3.48031e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5096 | 0.5096 | 0.5096 | 0.0 | 80.43 Neigh | 0.035732 | 0.035732 | 0.035732 | 0.0 | 5.64 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 4.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.05941 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272186 -329.76468 -329.76468 266.52066 -61.095555 30.532065 830.12548 -329.76468 0 272200 -329.76817 -329.76817 43.419318 43.498589 29.008792 57.750572 -329.76817 0 272300 -329.76864 -329.76864 -0.19205062 12.032869 -12.72368 0.11465901 -329.76864 0 272400 -329.76864 -329.76864 0.54960556 0.874574 0.31996353 0.45427915 -329.76864 0 272500 -329.76864 -329.76864 0.049695939 0.2567187 -0.10040349 -0.0072273947 -329.76864 0 272600 -329.76864 -329.76864 0.00027939645 0.00053131548 0.0021895459 -0.001882672 -329.76864 0 272693 -329.76864 -329.76864 -2.4892394e-07 -1.1510715e-05 1.7813741e-05 -7.0497979e-06 -329.76864 0 Loop time of 0.619666 on 1 procs for 507 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.764680055 -329.768641303 -329.768641303 Force two-norm initial, final = 1.06841 3.61827e-08 Force max component initial, final = 1.03051 2.21184e-08 Final line search alpha, max atom move = 1 2.21184e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50105 | 0.50105 | 0.50105 | 0.0 | 80.86 Neigh | 0.029556 | 0.029556 | 0.029556 | 0.0 | 4.77 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 6.12 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.05049 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272693 -329.72264 -329.72264 206.54638 -61.24779 18.434234 662.45271 -329.72264 0 272700 -329.72433 -329.72433 -23.904286 -7.4657738 1.2609484 -65.508032 -329.72433 0 272800 -329.72513 -329.72513 -2.5993424 3.9289379 -8.86578 -2.8611852 -329.72513 0 272900 -329.72515 -329.72515 0.1708468 0.079897313 0.48184804 -0.049204964 -329.72515 0 273000 -329.72515 -329.72515 0.19359501 0.36507751 0.12375094 0.091956568 -329.72515 0 273100 -329.72515 -329.72515 -0.00076548319 0.021200478 0.068056181 -0.091553108 -329.72515 0 273200 -329.72515 -329.72515 -0.0001088878 -0.00049174239 -0.00074240678 0.00090748578 -329.72515 0 273300 -329.72515 -329.72515 1.5172246e-06 3.2447759e-05 9.0696905e-06 -3.6965776e-05 -329.72515 0 273400 -329.72515 -329.72515 -7.7790894e-08 4.6615425e-08 -1.8837515e-07 -9.1612961e-08 -329.72515 0 273500 -329.72515 -329.72515 -1.0341395e-09 -2.8954031e-08 -4.4394121e-09 3.0291024e-08 -329.72515 0 273532 -329.72515 -329.72515 -1.9939339e-08 -1.9296785e-08 -2.2678005e-08 -1.7843228e-08 -329.72515 0 Loop time of 1.21919 on 1 procs for 839 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722637749 -329.725149864 -329.725149864 Force two-norm initial, final = 0.853487 4.32249e-11 Force max component initial, final = 0.822547 2.81633e-11 Final line search alpha, max atom move = 1 2.81633e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99881 | 0.99881 | 0.99881 | 0.0 | 81.92 Neigh | 0.061528 | 0.061528 | 0.061528 | 0.0 | 5.05 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 1.61 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.1383 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273532 -329.69035 -329.69035 155.82277 -39.381394 10.448181 496.40151 -329.69035 0 273600 -329.69175 -329.69175 16.535355 4.0545931 28.335366 17.216106 -329.69175 0 273700 -329.69177 -329.69177 0.19510141 -0.068345595 -0.52463809 1.1782879 -329.69177 0 273800 -329.69177 -329.69177 0.18600129 1.2562129 -0.73184854 0.033639553 -329.69177 0 273900 -329.69177 -329.69177 -0.057712553 0.095962212 -0.61659754 0.34749767 -329.69177 0 274000 -329.69177 -329.69177 0.00096116132 0.0021676948 0.0018111367 -0.0010953475 -329.69177 0 274100 -329.69177 -329.69177 3.14933e-05 -6.3585082e-05 0.0001892704 -3.1205415e-05 -329.69177 0 274200 -329.69177 -329.69177 4.0186044e-06 3.3212824e-06 3.9076728e-06 4.8268579e-06 -329.69177 0 274291 -329.69177 -329.69177 1.0888297e-08 2.8857704e-08 2.2750674e-08 -1.8943488e-08 -329.69177 0 Loop time of 0.943826 on 1 procs for 759 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 = -329.6903483 -329.691766222 -329.691766222 Force two-norm initial, final = 0.638844 9.20679e-11 Force max component initial, final = 0.616476 3.5845e-11 Final line search alpha, max atom move = 1 3.5845e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77075 | 0.77075 | 0.77075 | 0.0 | 81.66 Neigh | 0.035049 | 0.035049 | 0.035049 | 0.0 | 3.71 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.02 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.118 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274291 -329.66833 -329.66833 110.94649 -5.3846807 5.5584523 332.66571 -329.66833 0 274300 -329.66883 -329.66883 -184.42363 -198.64291 -85.752042 -268.87594 -329.66883 0 274400 -329.66898 -329.66898 -0.29862333 -0.22041194 -0.10417762 -0.57128045 -329.66898 0 274500 -329.66898 -329.66898 -0.11464642 -0.19829897 -0.39249738 0.24685709 -329.66898 0 274600 -329.66898 -329.66898 -0.03201067 0.044980903 -0.069892337 -0.071120576 -329.66898 0 274700 -329.66898 -329.66898 -0.012739747 0.13129244 -0.017955591 -0.15155609 -329.66898 0 274732 -329.66898 -329.66898 0.0032339331 -0.016156508 0.017598731 0.0082595758 -329.66898 0 Loop time of 0.551053 on 1 procs for 441 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.668334429 -329.668984239 -329.668984239 Force two-norm initial, final = 0.427101 3.71409e-05 Force max component initial, final = 0.41319 2.18611e-05 Final line search alpha, max atom move = 1 2.18611e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43369 | 0.43369 | 0.43369 | 0.0 | 78.70 Neigh | 0.035626 | 0.035626 | 0.035626 | 0.0 | 6.47 Comm | 0.011977 | 0.011977 | 0.011977 | 0.0 | 2.17 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.06918 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 274732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274732 -329.65733 -329.65733 59.861086 12.189786 2.0601772 165.33329 -329.65733 0 274800 -329.6575 -329.6575 -2.0450095 -2.8889503 -1.1290399 -2.1170383 -329.6575 0 274900 -329.6575 -329.6575 -0.27612504 -0.28750864 -0.066320016 -0.47454647 -329.6575 0 275000 -329.6575 -329.6575 0.0043703137 0.0018342657 0.011217429 5.9246978e-05 -329.6575 0 275100 -329.6575 -329.6575 -0.0021220381 -0.0030640913 -0.0017079313 -0.0015940919 -329.6575 0 275200 -329.6575 -329.6575 -2.1501901e-06 -1.904931e-06 -2.392264e-06 -2.1533754e-06 -329.6575 0 275268 -329.6575 -329.6575 -1.573964e-08 -2.2828752e-08 -1.4383087e-08 -1.000708e-08 -329.6575 0 Loop time of 0.459916 on 1 procs for 536 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.657325233 -329.657499093 -329.657499093 Force two-norm initial, final = 0.213278 4.31344e-11 Force max component initial, final = 0.205374 2.83587e-11 Final line search alpha, max atom move = 1 2.83587e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39228 | 0.39228 | 0.39228 | 0.0 | 85.29 Neigh | 0.0092459 | 0.0092459 | 0.0092459 | 0.0 | 2.01 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.01 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.12 Other | | 0.04389 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 275268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275268 -329.65772 -329.65772 -2.3764167 0.38186634 -0.78486336 -6.726253 -329.65772 0 275300 -329.65773 -329.65773 0.56113958 -0.15184997 3.154387 -1.3191183 -329.65773 0 275400 -329.65773 -329.65773 0.059107413 -0.008306542 -0.038220819 0.2238496 -329.65773 0 275500 -329.65773 -329.65773 -0.0082549979 0.018234867 0.0021530906 -0.045152951 -329.65773 0 275600 -329.65773 -329.65773 -0.085866013 -0.053121254 -0.031487496 -0.17298929 -329.65773 0 275700 -329.65773 -329.65773 -0.0021427613 -0.0060451954 0.0031976597 -0.0035807482 -329.65773 0 275800 -329.65773 -329.65773 -7.3552247e-06 -8.0570792e-05 4.2396969e-05 1.6108149e-05 -329.65773 0 275825 -329.65773 -329.65773 1.1716334e-05 1.1589056e-05 1.162235e-05 1.1937597e-05 -329.65773 0 Loop time of 0.493245 on 1 procs for 557 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 = -329.657717278 -329.657731132 -329.657731132 Force two-norm initial, final = 0.017675 2.95602e-08 Force max component initial, final = 0.00835567 1.48295e-08 Final line search alpha, max atom move = 1 1.48295e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43643 | 0.43643 | 0.43643 | 0.0 | 88.48 Neigh | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.39 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 2.55 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.11 Other | | 0.04168 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275825 -329.66946 -329.66946 -62.276881 -11.069464 -3.1779155 -172.58326 -329.66946 0 275900 -329.66965 -329.66965 1.6335831 3.1073287 1.3514226 0.44199812 -329.66965 0 276000 -329.66965 -329.66965 0.16616716 0.21735203 -0.0095181224 0.29066758 -329.66965 0 276100 -329.66965 -329.66965 -0.0020099581 -0.067992315 0.0031619599 0.058800481 -329.66965 0 276200 -329.66965 -329.66965 1.2590164e-07 -6.8361655e-07 -4.1558044e-06 5.2171259e-06 -329.66965 0 276300 -329.66965 -329.66965 2.3627701e-09 7.4575119e-09 -1.0547102e-08 1.01779e-08 -329.66965 0 276400 -329.66965 -329.66965 3.5313763e-08 2.2175151e-08 4.7762975e-08 3.6003163e-08 -329.66965 0 276472 -329.66965 -329.66965 -6.1558648e-10 -5.9792698e-09 2.6642757e-09 1.4682346e-09 -329.66965 0 Loop time of 0.7663 on 1 procs for 647 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.669463058 -329.669654484 -329.669654484 Force two-norm initial, final = 0.222316 8.64355e-12 Force max component initial, final = 0.214391 7.42733e-12 Final line search alpha, max atom move = 1 7.42733e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67955 | 0.67955 | 0.67955 | 0.0 | 88.68 Neigh | 0.013263 | 0.013263 | 0.013263 | 0.0 | 1.73 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 2.25 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.05539 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 276472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276472 -329.69214 -329.69214 -107.62267 6.1030159 -5.4805803 -323.49044 -329.69214 0 276500 -329.69277 -329.69277 -4.3489791 3.546384 -4.7826008 -11.81072 -329.69277 0 276600 -329.6928 -329.6928 2.3454341 4.0988781 0.78085276 2.1565713 -329.6928 0 276700 -329.6928 -329.6928 0.29634412 1.0042094 -0.13451705 0.019339992 -329.6928 0 276800 -329.6928 -329.6928 0.019416159 0.03590436 0.10980569 -0.087461575 -329.6928 0 276900 -329.6928 -329.6928 -0.00056439946 -0.0027660406 -0.0050658874 0.0061387296 -329.6928 0 277000 -329.6928 -329.6928 -2.4559884e-05 6.7244615e-05 -0.0001187823 -2.214197e-05 -329.6928 0 277100 -329.6928 -329.6928 -7.5219238e-07 -5.4783037e-07 -5.5192175e-07 -1.156825e-06 -329.6928 0 277199 -329.6928 -329.6928 1.8245487e-09 3.610274e-09 2.4375703e-09 -5.7419811e-10 -329.6928 0 Loop time of 0.663629 on 1 procs for 727 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.692144259 -329.692800731 -329.692800731 Force two-norm initial, final = 0.415436 7.27011e-12 Force max component initial, final = 0.401831 4.48406e-12 Final line search alpha, max atom move = 1 4.48406e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56885 | 0.56885 | 0.56885 | 0.0 | 85.72 Neigh | 0.022141 | 0.022141 | 0.022141 | 0.0 | 3.34 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 2.70 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.05391 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277199 -329.7251 -329.7251 -145.2053 37.537309 -8.6509728 -464.50224 -329.7251 0 277200 -329.7252 -329.7252 145.33915 216.7201 191.66995 27.627402 -329.7252 0 277300 -329.72648 -329.72648 -0.094474691 -0.66149046 -0.11399844 0.49206483 -329.72648 0 277400 -329.72648 -329.72648 -0.011903822 -0.068034175 0.042609947 -0.010287239 -329.72648 0 277500 -329.72648 -329.72648 0.035294283 0.043924151 0.036759882 0.025198817 -329.72648 0 277600 -329.72648 -329.72648 -0.0062734401 -0.0035197754 -0.0089842784 -0.0063162664 -329.72648 0 277700 -329.72648 -329.72648 -4.5887065e-09 2.2943129e-08 3.0564377e-09 -3.9765686e-08 -329.72648 0 277786 -329.72648 -329.72648 3.3407745e-09 -3.3585704e-09 7.94026e-09 5.4406339e-09 -329.72648 0 Loop time of 0.941028 on 1 procs for 587 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72510241 -329.726477836 -329.726477836 Force two-norm initial, final = 0.5981 1.698e-11 Force max component initial, final = 0.576935 9.86088e-12 Final line search alpha, max atom move = 1 9.86088e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82879 | 0.82879 | 0.82879 | 0.0 | 88.07 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 2.65 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 1.57 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.07177 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277786 -329.76793 -329.76793 -188.35185 54.84905 -14.708155 -605.19644 -329.76793 0 277800 -329.77007 -329.77007 13.195989 66.435822 -2.9235894 -23.924266 -329.77007 0 277900 -329.77031 -329.77031 -0.39696922 0.90654673 -4.0024836 1.9050292 -329.77031 0 278000 -329.77031 -329.77031 0.39836042 -0.19738192 0.92031848 0.47214471 -329.77031 0 278100 -329.77031 -329.77031 0.46043471 -0.047891629 0.75706294 0.67213282 -329.77031 0 278200 -329.77031 -329.77031 0.074511253 -0.30625352 -0.20661229 0.73639957 -329.77031 0 278300 -329.77031 -329.77031 -0.22949475 -0.28126281 -0.18972239 -0.21749905 -329.77031 0 278400 -329.77031 -329.77031 -0.0018076863 0.046042385 0.076691464 -0.12815691 -329.77031 0 278427 -329.77031 -329.77031 -0.0087396864 -0.020738831 -0.0044890238 -0.00099120394 -329.77031 0 Loop time of 1.03625 on 1 procs for 641 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.767926258 -329.770312527 -329.770312527 Force two-norm initial, final = 0.779713 4.93312e-05 Force max component initial, final = 0.751584 2.57482e-05 Final line search alpha, max atom move = 1 2.57482e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84855 | 0.84855 | 0.84855 | 0.0 | 81.89 Neigh | 0.075047 | 0.075047 | 0.075047 | 0.0 | 7.24 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 3.53 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.06 Other | | 0.07531 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278427 -329.8208 -329.8208 -241.34909 49.079804 -25.037868 -748.08921 -329.8208 0 278500 -329.82448 -329.82448 -21.426716 -6.2299202 -49.59713 -8.4530988 -329.82448 0 278600 -329.82453 -329.82453 -0.042737139 0.18132665 -0.0032588266 -0.30627924 -329.82453 0 278700 -329.82453 -329.82453 -0.20132582 -0.33575836 0.15390409 -0.42212317 -329.82453 0 278800 -329.82453 -329.82453 0.0021610623 -0.0024208285 -0.001083425 0.0099874405 -329.82453 0 278900 -329.82453 -329.82453 -6.7569484e-05 -0.0002069653 0.00052431901 -0.00052006216 -329.82453 0 278930 -329.82453 -329.82453 -3.2730584e-05 9.689765e-05 -4.6166123e-05 -0.00014892328 -329.82453 0 Loop time of 0.581648 on 1 procs for 503 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 = -329.820798107 -329.824529825 -329.824529825 Force two-norm initial, final = 0.961934 4.48767e-07 Force max component initial, final = 0.928876 1.84933e-07 Final line search alpha, max atom move = 1 1.84933e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45944 | 0.45944 | 0.45944 | 0.0 | 78.99 Neigh | 0.049783 | 0.049783 | 0.049783 | 0.0 | 8.56 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 5.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.09 Other | | 0.04158 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 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 : 278930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278930 -329.88431 -329.88431 -297.31542 30.732451 -37.771258 -884.90746 -329.88431 0 279000 -329.88963 -329.88963 5.7070006 2.4072282 6.8466048 7.8671687 -329.88963 0 279100 -329.88966 -329.88966 -2.8128512 -3.8609644 0.74366055 -5.3212498 -329.88966 0 279200 -329.88966 -329.88966 -0.71823146 0.10829869 -0.42892268 -1.8340704 -329.88966 0 279300 -329.88966 -329.88966 -0.1150551 -0.15752537 -0.1402343 -0.04740564 -329.88966 0 279400 -329.88966 -329.88966 -0.013418381 -0.20658141 0.052052612 0.11427365 -329.88966 0 279500 -329.88966 -329.88966 0.0014595488 0.0072696281 -0.014626049 0.011735067 -329.88966 0 279600 -329.88966 -329.88966 -0.0013248728 0.0027862064 -0.030544208 0.023783384 -329.88966 0 279700 -329.88966 -329.88966 0.014733338 0.011492651 0.014165328 0.018542033 -329.88966 0 279800 -329.88966 -329.88966 0.00015557252 0.00015946614 0.00014026143 0.00016698999 -329.88966 0 279879 -329.88966 -329.88966 1.0208067e-07 -7.301271e-07 1.2995328e-06 -2.6316364e-07 -329.88966 0 Loop time of 1.48401 on 1 procs for 949 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884306687 -329.889664701 -329.889664701 Force two-norm initial, final = 1.13636 2.14678e-09 Force max component initial, final = 1.09851 1.61277e-09 Final line search alpha, max atom move = 1 1.61277e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 88.10 Neigh | 0.034075 | 0.034075 | 0.034075 | 0.0 | 2.30 Comm | 0.042135 | 0.042135 | 0.042135 | 0.0 | 2.84 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.07 Other | | 0.09902 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279879 -329.9586 -329.9586 -341.47114 18.160923 -46.579672 -995.99468 -329.9586 0 279900 -329.96509 -329.96509 -38.190793 -41.014979 -34.082638 -39.474761 -329.96509 0 280000 -329.9656 -329.9656 5.5488515 6.5326839 2.1949865 7.918884 -329.9656 0 280100 -329.96561 -329.96561 -0.097922523 0.28522252 0.011850647 -0.59084074 -329.96561 0 280200 -329.96561 -329.96561 0.32028099 0.54066132 0.70997916 -0.2897975 -329.96561 0 280300 -329.96561 -329.96561 0.15329488 0.1802721 0.30311049 -0.023497969 -329.96561 0 280400 -329.96561 -329.96561 0.0086807737 0.030594673 -0.019576964 0.015024612 -329.96561 0 280500 -329.96561 -329.96561 0.00024771451 0.00037846544 0.00020170908 0.00016296902 -329.96561 0 280525 -329.96561 -329.96561 -0.00014474773 -6.6580786e-06 -0.00063581539 0.00020823029 -329.96561 0 Loop time of 1.22379 on 1 procs for 646 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.958597602 -329.965607382 -329.965607382 Force two-norm initial, final = 1.27911 8.70248e-07 Force max component initial, final = 1.23606 7.88822e-07 Final line search alpha, max atom move = 1 7.88822e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99819 | 0.99819 | 0.99819 | 0.0 | 81.57 Neigh | 0.074146 | 0.074146 | 0.074146 | 0.0 | 6.06 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 2.63 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1184 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280525 -330.04206 -330.04206 -364.16438 16.172533 -46.972399 -1061.6933 -330.04206 0 280600 -330.05025 -330.05025 -17.561686 15.719361 -37.801984 -30.602434 -330.05025 0 280700 -330.05039 -330.05039 -16.232483 -5.5085708 -24.418443 -18.770436 -330.05039 0 280800 -330.0504 -330.0504 0.28772454 0.55586214 0.039511535 0.26779996 -330.0504 0 280900 -330.0504 -330.0504 1.3230644 0.80773712 0.87086124 2.2905947 -330.0504 0 281000 -330.0504 -330.0504 0.049586235 0.095931607 0.01556489 0.037262208 -330.0504 0 281100 -330.0504 -330.0504 -0.0012116732 0.0015442561 -0.004195598 -0.00098367755 -330.0504 0 281200 -330.0504 -330.0504 0.0060794676 0.0041071887 0.0068174886 0.0073137256 -330.0504 0 281265 -330.0504 -330.0504 -6.7005415e-07 -2.4981622e-06 -6.7179744e-05 6.7667743e-05 -330.0504 0 Loop time of 1.17094 on 1 procs for 740 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042064244 -330.050396931 -330.050396931 Force two-norm initial, final = 1.36476 1.82747e-07 Force max component initial, final = 1.31717 8.39665e-08 Final line search alpha, max atom move = 1 8.39665e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92727 | 0.92727 | 0.92727 | 0.0 | 79.19 Neigh | 0.1024 | 0.1024 | 0.1024 | 0.0 | 8.75 Comm | 0.038821 | 0.038821 | 0.038821 | 0.0 | 3.32 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.07 Other | | 0.1014 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281265 -330.13084 -330.13084 -370.94756 6.0336019 -41.687319 -1077.189 -330.13084 0 281300 -330.13956 -330.13956 -12.863504 -116.71439 45.690539 32.433341 -330.13956 0 281400 -330.13995 -330.13995 -0.53814201 1.6573935 -4.1447394 0.87291992 -330.13995 0 281500 -330.13995 -330.13995 -1.0464046 -2.3815732 1.2053565 -1.9629973 -330.13995 0 281600 -330.13995 -330.13995 -1.1488779 -0.10064151 -1.9619963 -1.3839959 -330.13995 0 281700 -330.13995 -330.13995 -0.0047388264 0.35221994 -0.17778427 -0.18865216 -330.13995 0 281800 -330.13995 -330.13995 0.028395224 -0.10073175 0.09225956 0.093657865 -330.13995 0 281900 -330.13995 -330.13995 0.010753234 0.17127273 -0.019172545 -0.11984048 -330.13995 0 282000 -330.13995 -330.13995 0.034904498 -0.087798594 0.020212077 0.17230001 -330.13995 0 282100 -330.13995 -330.13995 0.00015938072 0.0005092189 -4.0044018e-05 8.9672711e-06 -330.13995 0 282200 -330.13995 -330.13995 3.2196909e-05 1.1780305e-05 -5.1394059e-05 0.00013620448 -330.13995 0 282300 -330.13995 -330.13995 -3.0907463e-08 2.4988329e-07 -8.8707041e-07 5.4446473e-07 -330.13995 0 282400 -330.13995 -330.13995 -2.0006497e-09 2.8693119e-09 4.5323138e-09 -1.3403575e-08 -330.13995 0 282473 -330.13995 -330.13995 6.6327688e-09 1.4703115e-08 -8.2568875e-10 6.0208801e-09 -330.13995 0 Loop time of 1.28937 on 1 procs for 1208 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 = -330.130839927 -330.139953886 -330.139953886 Force two-norm initial, final = 1.38662 2.02522e-11 Force max component initial, final = 1.33595 1.82247e-11 Final line search alpha, max atom move = 1 1.82247e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 87.18 Neigh | 0.035724 | 0.035724 | 0.035724 | 0.0 | 2.77 Comm | 0.030743 | 0.030743 | 0.030743 | 0.0 | 2.38 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.10 Other | | 0.09732 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282473 -330.21948 -330.21948 -367.98439 -26.608939 -33.355495 -1043.9887 -330.21948 0 282500 -330.22822 -330.22822 3.6459152 -0.2068276 10.264474 0.88009952 -330.22822 0 282600 -330.22868 -330.22868 0.2164016 -5.5517997 10.229882 -4.0288779 -330.22868 0 282700 -330.22869 -330.22869 0.32407685 2.06498 -0.62050279 -0.47224662 -330.22869 0 282800 -330.22869 -330.22869 0.21285171 0.28347141 0.19390403 0.16117968 -330.22869 0 282900 -330.22869 -330.22869 -0.0013232209 -0.017817653 0.0047882407 0.0090597502 -330.22869 0 282981 -330.22869 -330.22869 7.0322784e-06 -9.9124892e-05 0.00015234065 -3.2118924e-05 -330.22869 0 Loop time of 0.473474 on 1 procs for 508 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 = -330.219484211 -330.228692564 -330.228692564 Force two-norm initial, final = 1.34644 3.33038e-07 Force max component initial, final = 1.29435 1.88816e-07 Final line search alpha, max atom move = 1 1.88816e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37746 | 0.37746 | 0.37746 | 0.0 | 79.72 Neigh | 0.038317 | 0.038317 | 0.038317 | 0.0 | 8.09 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 3.18 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.13 Other | | 0.04192 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282981 -330.30155 -330.30155 -347.95753 -74.132933 -18.374311 -951.36534 -330.30155 0 283000 -330.30928 -330.30928 26.635187 23.575445 31.075359 25.254757 -330.30928 0 283100 -330.30984 -330.30984 -33.973925 -57.421291 -35.437179 -9.063305 -330.30984 0 283200 -330.30988 -330.30988 -0.045690887 -0.66771956 -0.72890384 1.2595507 -330.30988 0 283300 -330.30988 -330.30988 -0.38245165 -0.21172998 0.031084306 -0.96670927 -330.30988 0 283400 -330.30988 -330.30988 -0.017036241 0.024650554 -0.11853951 0.042780233 -330.30988 0 283434 -330.30988 -330.30988 0.0091084402 -0.035595022 0.022013767 0.040906575 -330.30988 0 Loop time of 0.680981 on 1 procs for 453 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301549427 -330.309877008 -330.309877008 Force two-norm initial, final = 1.23167 9.18923e-05 Force max component initial, final = 1.17915 5.07125e-05 Final line search alpha, max atom move = 1 5.07125e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5018 | 0.5018 | 0.5018 | 0.0 | 73.69 Neigh | 0.069192 | 0.069192 | 0.069192 | 0.0 | 10.16 Comm | 0.052605 | 0.052605 | 0.052605 | 0.0 | 7.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.05674 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283434 -330.36956 -330.36956 -291.60955 -114.54295 10.416325 -770.70203 -330.36956 0 283500 -330.37556 -330.37556 4.0307774 6.7532662 5.9466594 -0.60759354 -330.37556 0 283600 -330.37569 -330.37569 0.76553704 0.88213315 0.64244227 0.7720357 -330.37569 0 283700 -330.37569 -330.37569 -0.51824646 0.076644471 -0.50276862 -1.1286152 -330.37569 0 283800 -330.37569 -330.37569 0.14040577 1.7213962 -1.9531898 0.6530109 -330.37569 0 283900 -330.37569 -330.37569 -0.089416985 0.094588374 -0.26714952 -0.095689813 -330.37569 0 284000 -330.37569 -330.37569 -0.30875865 -0.11748446 -0.31304945 -0.49574203 -330.37569 0 284100 -330.37569 -330.37569 -0.054416767 -0.062601326 -0.046159457 -0.054489516 -330.37569 0 284200 -330.37569 -330.37569 -0.00066346272 0.00018898422 -0.0025595657 0.0003801933 -330.37569 0 284254 -330.37569 -330.37569 0.00010000463 0.00044115533 -0.00088151306 0.00074037161 -330.37569 0 Loop time of 0.615871 on 1 procs for 820 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 = -330.369559675 -330.37568731 -330.37568731 Force two-norm initial, final = 1.00652 1.59547e-06 Force max component initial, final = 0.954944 1.09187e-06 Final line search alpha, max atom move = 1 1.09187e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 82.78 Neigh | 0.028597 | 0.028597 | 0.028597 | 0.0 | 4.64 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.24 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.05664 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 74 Dangerous builds = 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 : 284254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284254 -330.41584 -330.41584 -182.43715 -126.28241 53.67622 -474.70526 -330.41584 0 284300 -330.4185 -330.4185 -3.9780314 -2.3461109 -2.1577255 -7.4302576 -330.4185 0 284400 -330.4186 -330.4186 -0.081668385 -1.744762 2.2559054 -0.75614855 -330.4186 0 284500 -330.41861 -330.41861 0.94959907 1.4128276 2.1130625 -0.67709292 -330.41861 0 284600 -330.41861 -330.41861 -0.92689284 0.82554743 -2.228973 -1.3772529 -330.41861 0 284700 -330.41861 -330.41861 0.10266093 0.1572754 0.053307682 0.097399705 -330.41861 0 284800 -330.41861 -330.41861 0.0025149886 0.0032782912 0.0013330662 0.0029336082 -330.41861 0 284829 -330.41861 -330.41861 -0.00010855263 -3.6232789e-05 -0.00018291092 -0.00010651417 -330.41861 0 Loop time of 0.620979 on 1 procs for 575 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415843292 -330.418609191 -330.418609191 Force two-norm initial, final = 0.638552 6.59303e-07 Force max component initial, final = 0.588033 2.26505e-07 Final line search alpha, max atom move = 1 2.26505e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.522 | 0.522 | 0.522 | 0.0 | 84.06 Neigh | 0.042901 | 0.042901 | 0.042901 | 0.0 | 6.91 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 2.47 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.08 Other | | 0.04006 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284829 -330.43527 -330.43527 -32.677906 -111.5506 107.59518 -94.078295 -330.43527 0 284900 -330.43556 -330.43556 1.6349196 1.6074297 1.9107537 1.3865754 -330.43556 0 285000 -330.43557 -330.43557 2.8604946 4.0288044 2.1389821 2.4136975 -330.43557 0 285100 -330.43557 -330.43557 0.79512965 1.194702 0.58927465 0.60141232 -330.43557 0 285200 -330.43557 -330.43557 -3.4489503e-05 -0.0068810064 0.0067874983 -9.9604256e-06 -330.43557 0 285300 -330.43557 -330.43557 -3.5923734e-07 -3.8981062e-07 -3.9504606e-07 -2.9285535e-07 -330.43557 0 285361 -330.43557 -330.43557 1.856252e-09 -6.3725193e-08 3.6421314e-08 3.2872635e-08 -330.43557 0 Loop time of 0.50536 on 1 procs for 532 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 = -330.435271765 -330.43556756 -330.43556756 Force two-norm initial, final = 0.23205 1.20397e-10 Force max component initial, final = 0.138156 7.89313e-11 Final line search alpha, max atom move = 1 7.89313e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41069 | 0.41069 | 0.41069 | 0.0 | 81.27 Neigh | 0.031347 | 0.031347 | 0.031347 | 0.0 | 6.20 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 2.50 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.10 Other | | 0.05008 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 285361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285361 -330.42684 -330.42684 122.61118 -107.49355 173.3964 301.93069 -330.42684 0 285400 -330.42768 -330.42768 0.11126487 -1.7581909 -1.6949474 3.7869329 -330.42768 0 285500 -330.4277 -330.4277 1.5548668 2.3394328 1.9914483 0.33371927 -330.4277 0 285600 -330.4277 -330.4277 1.4008675 0.054932823 2.4737885 1.6738811 -330.4277 0 285700 -330.4277 -330.4277 0.018507047 -0.041411802 -0.061783664 0.15871661 -330.4277 0 285800 -330.4277 -330.4277 -0.001748887 -0.0023090089 -0.0012680151 -0.0016696369 -330.4277 0 285900 -330.4277 -330.4277 -2.552853e-06 -2.5264824e-06 -3.5902764e-06 -1.5418004e-06 -330.4277 0 286000 -330.4277 -330.4277 2.1322518e-09 -1.6138998e-08 -1.896197e-08 4.1497723e-08 -330.4277 0 286074 -330.4277 -330.4277 5.7818509e-08 6.9967686e-08 4.9559056e-08 5.3928784e-08 -330.4277 0 Loop time of 0.822693 on 1 procs for 713 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426843425 -330.427704727 -330.427704727 Force two-norm initial, final = 0.465473 1.2559e-10 Force max component initial, final = 0.373931 8.66814e-11 Final line search alpha, max atom move = 1 8.66814e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70518 | 0.70518 | 0.70518 | 0.0 | 85.72 Neigh | 0.016127 | 0.016127 | 0.016127 | 0.0 | 1.96 Comm | 0.031246 | 0.031246 | 0.031246 | 0.0 | 3.80 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.09 Other | | 0.06928 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 286074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286074 -330.39675 -330.39675 206.69774 -129.81198 207.32189 542.5833 -330.39675 0 286100 -330.399 -330.399 -14.386019 16.75371 5.0090027 -64.920771 -330.399 0 286200 -330.39913 -330.39913 3.0449615 4.6468793 4.2179261 0.27007917 -330.39913 0 286300 -330.39914 -330.39914 -0.73002349 -0.27655349 -1.2159087 -0.6976083 -330.39914 0 286400 -330.39914 -330.39914 -0.00024770859 0.00069585985 -0.00069111025 -0.00074787538 -330.39914 0 286500 -330.39914 -330.39914 -0.00042167729 -0.00041308623 -0.00040196845 -0.0004499772 -330.39914 0 286600 -330.39914 -330.39914 -8.3286063e-08 -1.4294349e-07 -1.6496203e-07 5.8047335e-08 -330.39914 0 286700 -330.39914 -330.39914 -1.166205e-07 -9.3754006e-08 -1.1461784e-07 -1.4148967e-07 -330.39914 0 286795 -330.39914 -330.39914 9.750432e-09 6.7716085e-09 1.1666374e-08 1.0813314e-08 -330.39914 0 Loop time of 1.1363 on 1 procs for 721 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396748421 -330.399136177 -330.399136177 Force two-norm initial, final = 0.763771 2.18187e-11 Force max component initial, final = 0.672032 1.44494e-11 Final line search alpha, max atom move = 1 1.44494e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94546 | 0.94546 | 0.94546 | 0.0 | 83.21 Neigh | 0.043055 | 0.043055 | 0.043055 | 0.0 | 3.79 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 1.59 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.07 Other | | 0.1288 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286795 -330.35481 -330.35481 193.48846 47.02144 0.29630176 533.14765 -330.35481 0 286800 -330.35635 -330.35635 -139.40669 -219.36148 -159.33353 -39.525055 -330.35635 0 286900 -330.35704 -330.35704 -1.5410552 -8.9906547 12.003267 -7.6357784 -330.35704 0 287000 -330.35705 -330.35705 0.98525921 1.9234533 1.153489 -0.12116468 -330.35705 0 287100 -330.35705 -330.35705 0.60339919 0.3838429 1.3857545 0.040600178 -330.35705 0 287200 -330.35705 -330.35705 -0.13698877 -0.23412151 -0.086360037 -0.090484772 -330.35705 0 287300 -330.35705 -330.35705 -0.0016237661 1.9629363e-05 -0.00082468493 -0.0040662429 -330.35705 0 287400 -330.35705 -330.35705 7.4998626e-07 6.3400542e-06 1.2747845e-05 -1.6837941e-05 -330.35705 0 287470 -330.35705 -330.35705 -2.2218474e-09 -3.5665541e-08 -1.5385307e-08 4.4385306e-08 -330.35705 0 Loop time of 1.05672 on 1 procs for 675 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 = -330.354810381 -330.357046273 -330.357046273 Force two-norm initial, final = 0.691929 7.9668e-11 Force max component initial, final = 0.660438 5.49748e-11 Final line search alpha, max atom move = 1 5.49748e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83687 | 0.83687 | 0.83687 | 0.0 | 79.19 Neigh | 0.051057 | 0.051057 | 0.051057 | 0.0 | 4.83 Comm | 0.06459 | 0.06459 | 0.06459 | 0.0 | 6.11 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.1034 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287470 -330.30508 -330.30508 259.22977 -137.77575 189.40828 726.05676 -330.30508 0 287500 -330.3088 -330.3088 -3.6961808 6.6609467 5.1245703 -22.874059 -330.3088 0 287600 -330.30898 -330.30898 -0.37391757 -0.25207695 -2.2198148 1.350139 -330.30898 0 287700 -330.30898 -330.30898 -0.28368192 -0.77375066 0.43606577 -0.51336087 -330.30898 0 287800 -330.30898 -330.30898 -0.2786491 -0.027590339 -0.24082192 -0.56753504 -330.30898 0 287900 -330.30898 -330.30898 -0.073053851 -0.066216749 -0.093323218 -0.059621584 -330.30898 0 288000 -330.30898 -330.30898 -0.00452334 0.0029004728 -0.0034506913 -0.013019802 -330.30898 0 288100 -330.30898 -330.30898 -0.014786145 -0.019639491 -0.008177902 -0.016541042 -330.30898 0 288200 -330.30898 -330.30898 -0.00040944864 -0.0013615328 0.00091219585 -0.000779009 -330.30898 0 288300 -330.30898 -330.30898 -2.1416904e-07 7.6085368e-07 -7.0494862e-08 -1.3328659e-06 -330.30898 0 288400 -330.30898 -330.30898 1.8407261e-08 1.8595183e-08 1.9092688e-08 1.7533912e-08 -330.30898 0 288427 -330.30898 -330.30898 -6.8238295e-09 -8.4436293e-09 -7.3108071e-09 -4.717052e-09 -330.30898 0 Loop time of 1.39459 on 1 procs for 957 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.305082158 -330.308978702 -330.308978702 Force two-norm initial, final = 0.98143 1.54908e-11 Force max component initial, final = 0.899522 1.04658e-11 Final line search alpha, max atom move = 1 1.04658e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 83.43 Neigh | 0.053436 | 0.053436 | 0.053436 | 0.0 | 3.83 Comm | 0.067047 | 0.067047 | 0.067047 | 0.0 | 4.81 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.1096 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288427 -330.25199 -330.25199 256.04463 -142.11949 177.916 732.33739 -330.25199 0 288500 -330.2558 -330.2558 -9.2462948 -27.811104 -11.266092 11.338312 -330.2558 0 288600 -330.25583 -330.25583 0.031414561 0.42027279 -0.74381234 0.41778323 -330.25583 0 288700 -330.25583 -330.25583 -0.53507165 -0.52442277 -0.44394188 -0.6368503 -330.25583 0 288800 -330.25583 -330.25583 -0.052929339 -0.033378472 -0.082744909 -0.042664636 -330.25583 0 288900 -330.25583 -330.25583 0.0021697429 0.0017299501 0.0028466018 0.0019326767 -330.25583 0 288969 -330.25583 -330.25583 -4.4649879e-06 -1.8034945e-05 6.1337187e-05 -5.6697207e-05 -330.25583 0 Loop time of 0.538121 on 1 procs for 542 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 = -330.251988758 -330.255830861 -330.255830861 Force two-norm initial, final = 0.986451 2.30529e-07 Force max component initial, final = 0.907459 7.60103e-08 Final line search alpha, max atom move = 1 7.60103e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46682 | 0.46682 | 0.46682 | 0.0 | 86.75 Neigh | 0.020695 | 0.020695 | 0.020695 | 0.0 | 3.85 Comm | 0.012798 | 0.012798 | 0.012798 | 0.0 | 2.38 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.10 Other | | 0.0372 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 57 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288969 -330.19971 -330.19971 240.37185 -125.14847 159.21586 687.04816 -330.19971 0 289000 -330.20287 -330.20287 23.176418 5.0189005 33.852625 30.657727 -330.20287 0 289100 -330.20301 -330.20301 3.5235943 4.5457146 3.2253434 2.7997248 -330.20301 0 289200 -330.20302 -330.20302 0.30499719 0.12302678 0.19889968 0.5930651 -330.20302 0 289300 -330.20302 -330.20302 -0.1399926 -0.23509221 0.073991073 -0.25887668 -330.20302 0 289400 -330.20302 -330.20302 -0.0040536951 0.0021550691 -0.010367893 -0.0039482616 -330.20302 0 289500 -330.20302 -330.20302 -0.00027688985 -0.0002505108 -0.00025126601 -0.00032889274 -330.20302 0 289572 -330.20302 -330.20302 -4.1975776e-05 -5.7403265e-05 -5.1796349e-05 -1.6727715e-05 -330.20302 0 Loop time of 0.489737 on 1 procs for 603 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 = -330.199711719 -330.203015556 -330.203015556 Force two-norm initial, final = 0.921169 1.55194e-07 Force max component initial, final = 0.851487 7.11693e-08 Final line search alpha, max atom move = 1 7.11693e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 80.57 Neigh | 0.033559 | 0.033559 | 0.033559 | 0.0 | 6.85 Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 3.43 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.11 Other | | 0.04417 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289572 -330.15227 -330.15227 217.17012 -89.919282 136.48695 604.9427 -330.15227 0 289600 -330.15467 -330.15467 -2.3341744 -47.479519 48.97343 -8.4964341 -330.15467 0 289700 -330.15479 -330.15479 -1.2500706 -2.8245111 0.88116804 -1.8068689 -330.15479 0 289800 -330.1548 -330.1548 0.05410866 -0.62438253 1.4585412 -0.67183265 -330.1548 0 289900 -330.1548 -330.1548 -0.22386918 -0.27104655 -0.21055442 -0.19000657 -330.1548 0 290000 -330.1548 -330.1548 3.545949e-06 -2.2241452e-05 -3.8740185e-05 7.1619484e-05 -330.1548 0 290100 -330.1548 -330.1548 -4.6600545e-08 -7.2857324e-07 -4.0680459e-07 9.9557619e-07 -330.1548 0 290200 -330.1548 -330.1548 7.6111683e-08 1.0749542e-07 8.0962696e-08 3.9876927e-08 -330.1548 0 290247 -330.1548 -330.1548 -8.5356109e-10 -3.3835819e-09 -2.2645049e-10 1.0493491e-09 -330.1548 0 Loop time of 0.849822 on 1 procs for 675 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152272764 -330.15479656 -330.15479656 Force two-norm initial, final = 0.805944 5.27272e-12 Force max component initial, final = 0.749856 4.19541e-12 Final line search alpha, max atom move = 1 4.19541e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72004 | 0.72004 | 0.72004 | 0.0 | 84.73 Neigh | 0.025447 | 0.025447 | 0.025447 | 0.0 | 2.99 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 3.00 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.07809 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290247 -330.11259 -330.11259 184.99643 -50.197743 109.49183 495.6952 -330.11259 0 290300 -330.11424 -330.11424 -5.0460854 -2.9704116 -14.886361 2.7185166 -330.11424 0 290400 -330.11428 -330.11428 0.83171803 0.28135887 1.3692195 0.84457573 -330.11428 0 290500 -330.11428 -330.11428 0.20703066 0.27567648 0.094587297 0.2508282 -330.11428 0 290600 -330.11428 -330.11428 0.024997991 0.12173511 -0.31415617 0.26741504 -330.11428 0 290700 -330.11428 -330.11428 -0.0013188461 0.0039564581 -0.0023426035 -0.0055703929 -330.11428 0 290800 -330.11428 -330.11428 -0.00010537722 6.4557652e-05 -0.00068274577 0.00030205646 -330.11428 0 290872 -330.11428 -330.11428 -8.4330796e-05 -0.00020455004 -0.00026870812 0.00022026577 -330.11428 0 Loop time of 0.623096 on 1 procs for 625 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112594425 -330.114277409 -330.114277409 Force two-norm initial, final = 0.656185 9.01102e-07 Force max component initial, final = 0.614535 3.33169e-07 Final line search alpha, max atom move = 1 3.33169e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48417 | 0.48417 | 0.48417 | 0.0 | 77.70 Neigh | 0.062336 | 0.062336 | 0.062336 | 0.0 | 10.00 Comm | 0.014413 | 0.014413 | 0.014413 | 0.0 | 2.31 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.10 Other | | 0.06147 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 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 : 290872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290872 -330.08249 -330.08249 142.8772 -17.33578 78.381038 367.58633 -330.08249 0 290900 -330.08338 -330.08338 30.281505 17.079031 21.06237 52.703113 -330.08338 0 291000 -330.08341 -330.08341 -4.2349063 1.7515202 -11.07086 -3.3853792 -330.08341 0 291100 -330.08342 -330.08342 -0.29664355 -0.033134613 -0.38492626 -0.47186977 -330.08342 0 291200 -330.08342 -330.08342 -0.025630201 0.014615737 -0.029101763 -0.062404576 -330.08342 0 291300 -330.08342 -330.08342 -0.00026424199 -0.0012234281 -0.0002213136 0.00065201572 -330.08342 0 291400 -330.08342 -330.08342 4.9802817e-05 0.00017550823 0.00010447099 -0.00013057077 -330.08342 0 291500 -330.08342 -330.08342 -8.1387285e-07 -2.2850618e-06 -3.7662383e-06 3.6096815e-06 -330.08342 0 291509 -330.08342 -330.08342 -1.3662867e-06 -3.3034105e-06 -7.4097484e-07 -5.4474843e-08 -330.08342 0 Loop time of 0.493202 on 1 procs for 637 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.082492222 -330.083417965 -330.083417965 Force two-norm initial, final = 0.484018 5.03721e-09 Force max component initial, final = 0.455777 4.09659e-09 Final line search alpha, max atom move = 1 4.09659e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41695 | 0.41695 | 0.41695 | 0.0 | 84.54 Neigh | 0.014 | 0.014 | 0.014 | 0.0 | 2.84 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 3.04 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.04655 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 291509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291509 -330.06308 -330.06308 92.681503 4.0460722 45.890048 228.10839 -330.06308 0 291600 -330.06344 -330.06344 -0.7302569 6.0880206 -9.3675547 1.0887633 -330.06344 0 291700 -330.06344 -330.06344 0.56278909 -0.37887879 0.30896676 1.7582793 -330.06344 0 291800 -330.06344 -330.06344 0.058614248 0.27903774 -0.019676307 -0.083518692 -330.06344 0 291900 -330.06344 -330.06344 -0.00011795425 -0.0072166512 0.0028779178 0.0039848707 -330.06344 0 292000 -330.06344 -330.06344 0.0016136237 0.0039239304 0.00079698471 0.00011995591 -330.06344 0 292004 -330.06344 -330.06344 -0.0034580979 -0.0028668877 0.00081088785 -0.0083182937 -330.06344 0 Loop time of 0.482487 on 1 procs for 495 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 = -330.063084227 -330.063444223 -330.063444223 Force two-norm initial, final = 0.299348 1.0998e-05 Force max component initial, final = 0.282868 1.0315e-05 Final line search alpha, max atom move = 1 1.0315e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41598 | 0.41598 | 0.41598 | 0.0 | 86.22 Neigh | 0.019674 | 0.019674 | 0.019674 | 0.0 | 4.08 Comm | 0.011218 | 0.011218 | 0.011218 | 0.0 | 2.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.03504 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 292004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292004 -330.05507 -330.05507 32.868778 4.1519773 13.905777 80.548581 -330.05507 0 292100 -330.05513 -330.05513 -0.062963026 0.84048019 -1.1615552 0.13218596 -330.05513 0 292200 -330.05513 -330.05513 0.13251789 0.2333863 0.39154208 -0.22737472 -330.05513 0 292300 -330.05513 -330.05513 -0.00092415835 0.010094482 -0.0037891331 -0.0090778239 -330.05513 0 292400 -330.05513 -330.05513 4.0736541e-05 -4.5802816e-05 7.0013528e-05 9.7998911e-05 -330.05513 0 292500 -330.05513 -330.05513 3.4665555e-07 -3.1993191e-06 8.2836181e-07 3.410924e-06 -330.05513 0 292584 -330.05513 -330.05513 -2.17592e-09 -2.5541062e-09 -1.9103917e-09 -2.063262e-09 -330.05513 0 Loop time of 0.756212 on 1 procs for 580 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05507332 -330.055125412 -330.055125412 Force two-norm initial, final = 0.105742 1.58347e-11 Force max component initial, final = 0.0998926 5.5374e-12 Final line search alpha, max atom move = 1 5.5374e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59732 | 0.59732 | 0.59732 | 0.0 | 78.99 Neigh | 0.021115 | 0.021115 | 0.021115 | 0.0 | 2.79 Comm | 0.062856 | 0.062856 | 0.062856 | 0.0 | 8.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.07426 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 292584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292584 -330.05867 -330.05867 -32.111074 -9.6446882 -17.410233 -69.278301 -330.05867 0 292600 -330.05872 -330.05872 2.360915 6.9810771 -5.3220948 5.4237628 -330.05872 0 292700 -330.05872 -330.05872 2.1310775 2.4542091 2.8610706 1.0779528 -330.05872 0 292800 -330.05872 -330.05872 0.83641073 2.099747 1.3355295 -0.92604434 -330.05872 0 292900 -330.05872 -330.05872 0.00043150384 0.01881945 0.0095895157 -0.027114455 -330.05872 0 293000 -330.05872 -330.05872 -5.5069169e-05 0.0023130454 -0.0043401132 0.0018618603 -330.05872 0 293100 -330.05872 -330.05872 -0.00016303297 0.00079525449 0.00011884915 -0.0014032025 -330.05872 0 293200 -330.05872 -330.05872 -1.5813099e-07 -1.2759716e-06 1.5744688e-06 -7.7289014e-07 -330.05872 0 293224 -330.05872 -330.05872 -3.9397534e-05 -5.4414943e-05 -2.2697006e-05 -4.1080653e-05 -330.05872 0 Loop time of 0.449162 on 1 procs for 640 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058667474 -330.058720146 -330.058720146 Force two-norm initial, final = 0.0946436 9.07645e-08 Force max component initial, final = 0.0859181 6.74833e-08 Final line search alpha, max atom move = 1 6.74833e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38959 | 0.38959 | 0.38959 | 0.0 | 86.74 Neigh | 0.0034554 | 0.0034554 | 0.0034554 | 0.0 | 0.77 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 2.98 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.13 Other | | 0.04202 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 293224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293224 -330.07363 -330.07363 -90.092546 -9.9301545 -48.164946 -212.18254 -330.07363 0 293300 -330.07399 -330.07399 -0.10190441 2.3694171 -4.4078564 1.7327261 -330.07399 0 293400 -330.07399 -330.07399 -0.0024045209 0.059828909 0.14071199 -0.20775446 -330.07399 0 293500 -330.07399 -330.07399 -0.012123518 0.00095626587 -0.0045448422 -0.032781978 -330.07399 0 293600 -330.07399 -330.07399 -0.019244525 -0.012548193 -0.025716758 -0.019468625 -330.07399 0 293611 -330.07399 -330.07399 0.00062724665 0.001201791 0.0056901069 -0.0050101579 -330.07399 0 Loop time of 0.523186 on 1 procs for 387 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073632883 -330.073990535 -330.073990535 Force two-norm initial, final = 0.281395 1.23557e-05 Force max component initial, final = 0.263139 7.05604e-06 Final line search alpha, max atom move = 1 7.05604e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43698 | 0.43698 | 0.43698 | 0.0 | 83.52 Neigh | 0.024635 | 0.024635 | 0.024635 | 0.0 | 4.71 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 4.18 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.03924 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 293611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293611 -330.09935 -330.09935 -138.37062 8.553846 -78.341552 -345.32416 -330.09935 0 293700 -330.10026 -330.10026 2.671043 -0.21473503 10.023665 -1.7958013 -330.10026 0 293800 -330.10027 -330.10027 0.30962437 0.61411952 -0.14621911 0.46097271 -330.10027 0 293900 -330.10027 -330.10027 0.02778457 0.25931418 -0.33710127 0.16114081 -330.10027 0 294000 -330.10027 -330.10027 -0.12382202 -0.078286579 -0.16062321 -0.13255626 -330.10027 0 294100 -330.10027 -330.10027 -0.0019625548 -0.002333813 -0.0020853753 -0.001468476 -330.10027 0 294200 -330.10027 -330.10027 -2.5990053e-06 1.0838283e-05 -2.2173127e-05 3.5378273e-06 -330.10027 0 294300 -330.10027 -330.10027 -4.4247895e-08 -9.0466866e-09 -4.8914047e-08 -7.4782952e-08 -330.10027 0 294309 -330.10027 -330.10027 2.2248988e-08 3.482031e-08 2.831347e-08 3.6131847e-09 -330.10027 0 Loop time of 1.20023 on 1 procs for 698 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.099352963 -330.100269828 -330.100269828 Force two-norm initial, final = 0.456456 7.11749e-11 Force max component initial, final = 0.428222 4.31726e-11 Final line search alpha, max atom move = 1 4.31726e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 86.19 Neigh | 0.032343 | 0.032343 | 0.032343 | 0.0 | 2.69 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 1.53 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.1141 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 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 : 294309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294309 -330.13489 -330.13489 -179.45971 35.975371 -106.3023 -468.05221 -330.13489 0 294400 -330.13656 -330.13656 4.5050918 -3.3037329 -5.3260898 22.145098 -330.13656 0 294500 -330.13657 -330.13657 -0.033570888 -0.06657411 0.00014649603 -0.03428505 -330.13657 0 294600 -330.13657 -330.13657 0.19606041 0.30572762 0.69514146 -0.41268784 -330.13657 0 294700 -330.13657 -330.13657 0.055872513 0.043728439 0.037345292 0.086543809 -330.13657 0 294800 -330.13657 -330.13657 0.018394673 0.016237725 0.037426117 0.0015201755 -330.13657 0 294900 -330.13657 -330.13657 -0.0002677857 -0.0023536473 0.0040729477 -0.0025226575 -330.13657 0 295000 -330.13657 -330.13657 -0.00019495428 -0.0002225053 -0.00017601299 -0.00018634455 -330.13657 0 295100 -330.13657 -330.13657 2.7067927e-07 -4.0563609e-06 3.9365799e-06 9.3181882e-07 -330.13657 0 295200 -330.13657 -330.13657 -1.0771587e-09 4.6102206e-09 -1.366295e-08 5.8212531e-09 -330.13657 0 295208 -330.13657 -330.13657 1.3766607e-09 1.5506323e-08 -2.286693e-09 -9.0896477e-09 -330.13657 0 Loop time of 0.887058 on 1 procs for 899 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 = -330.13489292 -330.136566634 -330.136566634 Force two-norm initial, final = 0.619202 3.385e-11 Force max component initial, final = 0.580344 1.9222e-11 Final line search alpha, max atom move = 1 1.9222e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73032 | 0.73032 | 0.73032 | 0.0 | 82.33 Neigh | 0.031142 | 0.031142 | 0.031142 | 0.0 | 3.51 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 2.45 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.1028 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 68 Dangerous builds = 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 : 295208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295208 -330.17875 -330.17875 -211.6944 68.938115 -129.76718 -574.25415 -330.17875 0 295300 -330.18124 -330.18124 3.9549633 -16.956473 12.321732 16.499631 -330.18124 0 295400 -330.18127 -330.18127 -0.72892374 -0.64549448 -1.1732571 -0.36801968 -330.18127 0 295500 -330.18128 -330.18128 0.10088287 0.029763505 0.16779514 0.10508995 -330.18128 0 295600 -330.18128 -330.18128 0.088404174 0.096495851 0.08362404 0.085092631 -330.18128 0 295700 -330.18128 -330.18128 -0.0011423516 0.0020719062 -0.0059140412 0.00041508009 -330.18128 0 295800 -330.18128 -330.18128 -0.00012990364 0.00018048423 0.00010559429 -0.00067578943 -330.18128 0 295900 -330.18128 -330.18128 -8.9914249e-07 9.2698982e-05 -0.00012173337 2.6336958e-05 -330.18128 0 295933 -330.18128 -330.18128 -2.5866216e-07 -2.2277793e-06 -1.8865346e-05 2.0317139e-05 -330.18128 0 Loop time of 0.975277 on 1 procs for 725 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 = -330.178746274 -330.181275748 -330.181275748 Force two-norm initial, final = 0.761454 7.14917e-08 Force max component initial, final = 0.711917 2.51904e-08 Final line search alpha, max atom move = 1 2.51904e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73073 | 0.73073 | 0.73073 | 0.0 | 74.93 Neigh | 0.088102 | 0.088102 | 0.088102 | 0.0 | 9.03 Comm | 0.051197 | 0.051197 | 0.051197 | 0.0 | 5.25 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.08 Other | | 0.1044 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295933 -330.2284 -330.2284 -234.5216 99.334443 -149.09209 -653.80716 -330.2284 0 296000 -330.23167 -330.23167 -2.7196818 -0.93252122 -3.138573 -4.0879513 -330.23167 0 296100 -330.23173 -330.23173 -1.4006726 -1.3142873 -3.7161567 0.82842622 -330.23173 0 296200 -330.23173 -330.23173 0.77714633 -0.57527225 1.6671605 1.2395508 -330.23173 0 296300 -330.23173 -330.23173 -0.014361017 -0.22659533 -0.0086160749 0.19212836 -330.23173 0 296400 -330.23173 -330.23173 -0.016687295 -0.0069659308 -0.02384549 -0.019250463 -330.23173 0 296500 -330.23173 -330.23173 -0.0040893921 -0.0035813516 -0.0035194638 -0.0051673608 -330.23173 0 296600 -330.23173 -330.23173 -0.0019645328 -0.0011202844 -0.0029149902 -0.0018583238 -330.23173 0 296700 -330.23173 -330.23173 -6.1295671e-06 -0.00018768943 -0.00015476264 0.00032406337 -330.23173 0 296800 -330.23173 -330.23173 -1.0645597e-08 1.3164728e-09 7.3791973e-09 -4.0632462e-08 -330.23173 0 296846 -330.23173 -330.23173 8.4224795e-09 6.5584722e-09 6.6189379e-09 1.2090029e-08 -330.23173 0 Loop time of 0.905086 on 1 procs for 913 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 = -330.228398373 -330.231728136 -330.231728136 Force two-norm initial, final = 0.869899 2.18345e-11 Force max component initial, final = 0.810398 1.49879e-11 Final line search alpha, max atom move = 1 1.49879e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76157 | 0.76157 | 0.76157 | 0.0 | 84.14 Neigh | 0.031372 | 0.031372 | 0.031372 | 0.0 | 3.47 Comm | 0.033762 | 0.033762 | 0.033762 | 0.0 | 3.73 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.10 Other | | 0.07736 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296846 -330.28015 -330.28015 -246.67414 116.99008 -165.0354 -691.97711 -330.28015 0 296900 -330.28388 -330.28388 1.7131039 7.5551374 7.333673 -9.7494987 -330.28388 0 297000 -330.28399 -330.28399 1.9975601 -2.4309223 8.634386 -0.21078329 -330.28399 0 297100 -330.284 -330.284 0.56846216 0.47588603 0.53548848 0.69401196 -330.284 0 297200 -330.284 -330.284 0.25347171 0.27298334 0.26109854 0.22633326 -330.284 0 297300 -330.284 -330.284 0.016274985 0.050552605 0.078184985 -0.079912636 -330.284 0 297400 -330.284 -330.284 0.0065585921 0.0097396056 0.0057844904 0.0041516803 -330.284 0 297500 -330.284 -330.284 5.5235785e-06 -2.9080764e-05 2.9658125e-05 1.5993374e-05 -330.284 0 297600 -330.284 -330.284 -7.1478806e-07 -1.8537306e-07 -1.2668361e-06 -6.9215505e-07 -330.284 0 297700 -330.284 -330.284 -2.4862412e-09 -4.3761346e-09 -2.0293371e-09 -1.053252e-09 -330.284 0 297715 -330.284 -330.284 1.9205907e-09 1.9700295e-09 2.4347676e-09 1.3569749e-09 -330.284 0 Loop time of 0.670373 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.280146158 -330.283996683 -330.283996683 Force two-norm initial, final = 0.924711 5.43866e-12 Force max component initial, final = 0.857543 3.01695e-12 Final line search alpha, max atom move = 1 3.01695e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55014 | 0.55014 | 0.55014 | 0.0 | 82.06 Neigh | 0.037593 | 0.037593 | 0.037593 | 0.0 | 5.61 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 3.14 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.06062 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297715 -330.32882 -330.32882 -241.31433 121.28925 -175.10695 -670.12529 -330.32882 0 297800 -330.33258 -330.33258 -2.0897416 -46.701317 66.322726 -25.890633 -330.33258 0 297900 -330.33263 -330.33263 -2.1685389 -5.8235563 0.27200111 -0.95406158 -330.33263 0 298000 -330.33263 -330.33263 -0.63515238 -0.82579169 -1.4560335 0.37636804 -330.33263 0 298100 -330.33263 -330.33263 -2.25491 -0.86904756 -3.0696348 -2.8260475 -330.33263 0 298200 -330.33263 -330.33263 0.064297611 0.1095662 0.4006855 -0.31735886 -330.33263 0 298300 -330.33263 -330.33263 0.050649338 0.040367693 0.067979541 0.04360078 -330.33263 0 298400 -330.33263 -330.33263 -0.0037537157 -0.027860327 -0.024843156 0.041442335 -330.33263 0 298500 -330.33263 -330.33263 0.00024838053 -0.0014985559 -0.0009363391 0.0031800366 -330.33263 0 298600 -330.33263 -330.33263 2.1312579e-07 2.1580057e-07 2.7892592e-07 1.4465088e-07 -330.33263 0 298700 -330.33263 -330.33263 -3.7795345e-08 -2.2925419e-08 -3.9810584e-08 -5.0650032e-08 -330.33263 0 298721 -330.33263 -330.33263 -1.1568851e-08 -1.3854612e-08 -9.552542e-09 -1.1299399e-08 -330.33263 0 Loop time of 1.35957 on 1 procs for 1006 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 = -330.328821744 -330.332632688 -330.332632688 Force two-norm initial, final = 0.902029 2.9957e-11 Force max component initial, final = 0.830295 1.71575e-11 Final line search alpha, max atom move = 1 1.71575e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 86.37 Neigh | 0.040901 | 0.040901 | 0.040901 | 0.0 | 3.01 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 1.90 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.08 Other | | 0.1173 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298721 -330.36755 -330.36755 -208.64747 116.53064 -173.78348 -568.68956 -330.36755 0 298800 -330.37046 -330.37046 1.0071985 -1.3039989 -0.18545005 4.5110444 -330.37046 0 298900 -330.37054 -330.37054 1.1672253 9.7337971 -8.8914495 2.6593283 -330.37054 0 299000 -330.37054 -330.37054 0.23713677 0.24189714 0.271891 0.19762218 -330.37054 0 299100 -330.37054 -330.37054 0.009734614 0.014729403 0.033311299 -0.018836859 -330.37054 0 299200 -330.37054 -330.37054 1.6631197e-05 3.2242413e-05 3.3990894e-05 -1.6339716e-05 -330.37054 0 299300 -330.37054 -330.37054 3.8411563e-08 -3.1614339e-07 2.7019059e-07 1.611875e-07 -330.37054 0 299394 -330.37054 -330.37054 -1.7709272e-08 -3.9501947e-08 -6.3471198e-09 -7.2787495e-09 -330.37054 0 Loop time of 0.884675 on 1 procs for 673 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 = -330.367552648 -330.37054209 -330.37054209 Force two-norm initial, final = 0.777499 5.17301e-11 Force max component initial, final = 0.704475 4.89101e-11 Final line search alpha, max atom move = 1 4.89101e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71833 | 0.71833 | 0.71833 | 0.0 | 81.20 Neigh | 0.041632 | 0.041632 | 0.041632 | 0.0 | 4.71 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 1.97 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.1066 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299394 -330.38834 -330.38834 -134.607 109.98711 -153.09183 -360.71627 -330.38834 0 299400 -330.38933 -330.38933 235.66286 210.4606 263.64746 232.88051 -330.38933 0 299500 -330.38976 -330.38976 -1.5382177 -0.36768416 -4.9260646 0.67909571 -330.38976 0 299600 -330.38977 -330.38977 1.2877691 1.7044112 -0.14644451 2.3053406 -330.38977 0 299700 -330.38977 -330.38977 1.0383141 1.9296238 1.2314599 -0.046141241 -330.38977 0 299800 -330.38977 -330.38977 0.47949004 0.11667153 1.1086661 0.2131325 -330.38977 0 299900 -330.38977 -330.38977 -0.092998202 -0.16154878 -0.0071292126 -0.11031662 -330.38977 0 300000 -330.38977 -330.38977 -0.0044734173 0.0015670876 -0.0055764411 -0.0094108983 -330.38977 0 300100 -330.38977 -330.38977 0.00052894176 -0.00012246203 0.0013940264 0.00031526094 -330.38977 0 300132 -330.38977 -330.38977 -0.00013250085 5.1145141e-05 -0.00014033466 -0.00030831304 -330.38977 0 Loop time of 0.827066 on 1 procs for 738 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388337071 -330.389768 -330.389768 Force two-norm initial, final = 0.521825 3.33408e-06 Force max component initial, final = 0.446766 7.85745e-07 Final line search alpha, max atom move = 1 7.85745e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68559 | 0.68559 | 0.68559 | 0.0 | 82.89 Neigh | 0.056064 | 0.056064 | 0.056064 | 0.0 | 6.78 Comm | 0.017531 | 0.017531 | 0.017531 | 0.0 | 2.12 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.08 Other | | 0.06704 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300132 -330.38405 -330.38405 10.222295 125.42581 -105.4832 10.724273 -330.38405 0 300200 -330.38427 -330.38427 -1.5243548 6.2857765 -11.316211 0.45736977 -330.38427 0 300300 -330.38429 -330.38429 -0.17775612 -0.12360547 -0.27095112 -0.13871179 -330.38429 0 300400 -330.38429 -330.38429 -0.48489166 -0.77311948 -0.61647742 -0.065078072 -330.38429 0 300500 -330.38429 -330.38429 -0.042155453 -0.00212053 -0.060990308 -0.063355522 -330.38429 0 300527 -330.38429 -330.38429 0.00062191145 0.011028581 0.0035424554 -0.012705302 -330.38429 0 Loop time of 0.306019 on 1 procs for 395 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384051703 -330.384287834 -330.384287834 Force two-norm initial, final = 0.209935 3.09e-05 Force max component initial, final = 0.155327 1.57344e-05 Final line search alpha, max atom move = 1 1.57344e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25065 | 0.25065 | 0.25065 | 0.0 | 81.91 Neigh | 0.017777 | 0.017777 | 0.017777 | 0.0 | 5.81 Comm | 0.0096264 | 0.0096264 | 0.0096264 | 0.0 | 3.15 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.03 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.12 Other | | 0.02751 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300527 -330.34964 -330.34964 248.84749 190.544 -42.973053 598.97153 -330.34964 0 300600 -330.35251 -330.35251 -1.6710057 -4.3103727 -8.4750127 7.7723682 -330.35251 0 300700 -330.35255 -330.35255 -2.1925106 -6.0469804 -1.3326021 0.80205058 -330.35255 0 300800 -330.35255 -330.35255 -1.648401 -3.8927234 1.0502262 -2.1027059 -330.35255 0 300900 -330.35255 -330.35255 0.11405481 0.090628531 -0.023566094 0.275102 -330.35255 0 300973 -330.35255 -330.35255 -0.066409778 -0.13858083 -0.1169125 0.056263996 -330.35255 0 Loop time of 0.640556 on 1 procs for 446 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 = -330.349637384 -330.352548593 -330.352548593 Force two-norm initial, final = 0.809465 0.000241262 Force max component initial, final = 0.741771 0.00017165 Final line search alpha, max atom move = 1 0.00017165 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54129 | 0.54129 | 0.54129 | 0.0 | 84.50 Neigh | 0.05323 | 0.05323 | 0.05323 | 0.0 | 8.31 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 2.00 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.07 Other | | 0.0327 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300973 -330.29072 -330.29072 387.59507 176.15607 2.9725652 983.65659 -330.29072 0 301000 -330.29728 -330.29728 73.892254 131.69548 -20.171238 110.15252 -330.29728 0 301100 -330.2976 -330.2976 3.5974532 2.0827598 2.2589638 6.450636 -330.2976 0 301200 -330.29762 -330.29762 -0.87652693 -1.5106586 0.0036554894 -1.1225776 -330.29762 0 301300 -330.29762 -330.29762 -0.026836969 -0.057840925 -0.021675606 -0.00099437704 -330.29762 0 301357 -330.29762 -330.29762 -0.031213695 -0.033892284 -0.029824378 -0.029924423 -330.29762 0 Loop time of 0.310399 on 1 procs for 384 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290718834 -330.297616188 -330.297616188 Force two-norm initial, final = 1.28564 7.26884e-05 Force max component initial, final = 1.2184 4.19968e-05 Final line search alpha, max atom move = 1 4.19968e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24129 | 0.24129 | 0.24129 | 0.0 | 77.74 Neigh | 0.032085 | 0.032085 | 0.032085 | 0.0 | 10.34 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.33 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.11 Other | | 0.02627 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301357 -330.21725 -330.21725 435.78008 108.45626 30.88185 1168.0021 -330.21725 0 301400 -330.22627 -330.22627 -5.0447638 -8.2089752 -7.5679209 0.6426046 -330.22627 0 301500 -330.22649 -330.22649 2.1979643 5.5275092 -0.1576085 1.2239922 -330.22649 0 301600 -330.2265 -330.2265 0.28957371 0.79138751 -0.41953996 0.49687358 -330.2265 0 301700 -330.2265 -330.2265 0.2845409 1.2302703 -0.10532659 -0.271321 -330.2265 0 301800 -330.2265 -330.2265 -0.048426396 0.14576777 -0.012421187 -0.27862577 -330.2265 0 301900 -330.2265 -330.2265 -0.012653973 0.027873554 -0.018331371 -0.047504103 -330.2265 0 302000 -330.2265 -330.2265 -0.10549385 -0.0079374693 -0.098983907 -0.20956018 -330.2265 0 302100 -330.2265 -330.2265 0.028815749 -0.0071530688 0.05539275 0.038207564 -330.2265 0 302200 -330.2265 -330.2265 2.1929095e-06 1.9534491e-05 3.4198269e-05 -4.7154032e-05 -330.2265 0 302280 -330.2265 -330.2265 -1.4628509e-06 -3.3175403e-06 -3.1978146e-07 -7.5123078e-07 -330.2265 0 Loop time of 1.1053 on 1 procs for 923 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.217254274 -330.226496656 -330.226496656 Force two-norm initial, final = 1.51091 4.89965e-09 Force max component initial, final = 1.44714 4.11248e-09 Final line search alpha, max atom move = 1 4.11248e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8974 | 0.8974 | 0.8974 | 0.0 | 81.19 Neigh | 0.044272 | 0.044272 | 0.044272 | 0.0 | 4.01 Comm | 0.053218 | 0.053218 | 0.053218 | 0.0 | 4.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.08 Other | | 0.1094 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302280 -330.13655 -330.13655 438.8697 34.354201 43.840456 1238.4144 -330.13655 0 302300 -330.14596 -330.14596 -30.801508 227.17972 -84.289913 -235.29434 -330.14596 0 302400 -330.14657 -330.14657 -0.36979268 0.21869764 -0.38266096 -0.94541474 -330.14657 0 302500 -330.14658 -330.14658 -0.11671526 0.0016390784 -0.37388756 0.022102707 -330.14658 0 302600 -330.14658 -330.14658 -0.71110372 -0.85143162 -0.60908954 -0.67278999 -330.14658 0 302700 -330.14658 -330.14658 -0.094632732 -0.0659777 -0.12702633 -0.090894166 -330.14658 0 302800 -330.14658 -330.14658 -0.010388696 -0.0024651251 -0.023824663 -0.0048763004 -330.14658 0 302900 -330.14658 -330.14658 -0.0002108511 0.00030260449 -0.00086912547 -6.6032309e-05 -330.14658 0 303000 -330.14658 -330.14658 -1.2882597e-05 -0.00025584473 0.00018298935 3.4207585e-05 -330.14658 0 303100 -330.14658 -330.14658 -2.8234523e-08 -2.5448949e-08 -2.601416e-08 -3.3240458e-08 -330.14658 0 303145 -330.14658 -330.14658 5.3028199e-08 1.0449632e-07 -1.496459e-09 5.6084732e-08 -330.14658 0 Loop time of 0.972739 on 1 procs for 865 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 = -330.136551928 -330.146576243 -330.146576243 Force two-norm initial, final = 1.59616 1.50668e-10 Force max component initial, final = 1.53485 1.29582e-10 Final line search alpha, max atom move = 1 1.29582e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83069 | 0.83069 | 0.83069 | 0.0 | 85.40 Neigh | 0.032545 | 0.032545 | 0.032545 | 0.0 | 3.35 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 3.42 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.07533 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303145 -330.05453 -330.05453 422.71798 -19.847488 49.529352 1238.4721 -330.05453 0 303200 -330.0641 -330.0641 -3.2041046 -8.367727 5.3971025 -6.6416893 -330.0641 0 303300 -330.06423 -330.06423 -0.36875888 0.14423872 1.9188063 -3.1693216 -330.06423 0 303400 -330.06424 -330.06424 -0.058060916 0.14492393 -0.2564606 -0.062646078 -330.06424 0 303500 -330.06424 -330.06424 0.094316032 0.094208114 0.094885233 0.093854748 -330.06424 0 303555 -330.06424 -330.06424 -0.0024656221 -0.0025076712 -0.0019625889 -0.0029266062 -330.06424 0 Loop time of 0.378142 on 1 procs for 410 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05452867 -330.064240079 -330.064240079 Force two-norm initial, final = 1.59505 6.54305e-06 Force max component initial, final = 1.5354 3.62746e-06 Final line search alpha, max atom move = 1 3.62746e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30321 | 0.30321 | 0.30321 | 0.0 | 80.18 Neigh | 0.03405 | 0.03405 | 0.03405 | 0.0 | 9.00 Comm | 0.011305 | 0.011305 | 0.011305 | 0.0 | 2.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.10 Other | | 0.02912 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303555 -329.97607 -329.97607 399.658 -44.017061 53.061222 1189.9298 -329.97607 0 303600 -329.98455 -329.98455 7.8167622 56.572244 -33.817209 0.69525106 -329.98455 0 303700 -329.98477 -329.98477 -0.53543446 -1.1359995 -8.0891446 7.6188407 -329.98477 0 303800 -329.98477 -329.98477 0.94511402 0.77479751 1.1269252 0.93361933 -329.98477 0 303900 -329.98477 -329.98477 1.104802 1.9682184 0.79146013 0.55472758 -329.98477 0 304000 -329.98477 -329.98477 0.021144071 -0.00020833992 0.044020146 0.019620407 -329.98477 0 304065 -329.98477 -329.98477 -0.00031125576 -0.00042274051 -0.00022227601 -0.00028875076 -329.98477 0 Loop time of 0.772225 on 1 procs for 510 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976066661 -329.984770729 -329.984770729 Force two-norm initial, final = 1.53226 7.44287e-07 Force max component initial, final = 1.47569 5.24543e-07 Final line search alpha, max atom move = 1 5.24543e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61037 | 0.61037 | 0.61037 | 0.0 | 79.04 Neigh | 0.083712 | 0.083712 | 0.083712 | 0.0 | 10.84 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 1.74 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.07 Other | | 0.06406 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304065 -329.90494 -329.90494 369.23035 -47.032949 53.977324 1100.7467 -329.90494 0 304100 -329.91197 -329.91197 -5.4832165 -3.9152503 -9.483753 -3.0506461 -329.91197 0 304200 -329.9122 -329.9122 -3.3723373 4.7630711 -11.148176 -3.7319068 -329.9122 0 304300 -329.9122 -329.9122 0.23518116 -0.12525512 0.32958933 0.50120927 -329.9122 0 304400 -329.9122 -329.9122 0.14021583 -0.33171452 0.3267728 0.42558921 -329.9122 0 304500 -329.9122 -329.9122 -0.025346161 0.14663952 -0.31430611 0.091628107 -329.9122 0 304600 -329.9122 -329.9122 -0.00042181533 -0.01207815 -0.013060821 0.023873525 -329.9122 0 304700 -329.9122 -329.9122 0.00074824055 0.001125901 0.0005582448 0.00056057589 -329.9122 0 304800 -329.9122 -329.9122 -0.00011624273 -0.0001132401 -0.00011542634 -0.00012006176 -329.9122 0 304895 -329.9122 -329.9122 1.0121568e-09 3.423721e-08 -8.1600238e-08 5.0399499e-08 -329.9122 0 Loop time of 0.657802 on 1 procs for 830 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904943281 -329.912203311 -329.912203311 Force two-norm initial, final = 1.41678 1.27007e-10 Force max component initial, final = 1.36551 1.01255e-10 Final line search alpha, max atom move = 1 1.01255e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54102 | 0.54102 | 0.54102 | 0.0 | 82.25 Neigh | 0.032583 | 0.032583 | 0.032583 | 0.0 | 4.95 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 3.16 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06239 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304895 -329.84335 -329.84335 324.58899 -49.880454 48.595191 975.05225 -329.84335 0 304900 -329.84706 -329.84706 -137.28443 -92.301487 -355.03908 35.487271 -329.84706 0 305000 -329.84892 -329.84892 -13.537236 -19.907872 0.022300947 -20.726138 -329.84892 0 305100 -329.84893 -329.84893 -0.030785076 -0.09883346 -0.0020612319 0.008539464 -329.84893 0 305200 -329.84893 -329.84893 -0.075211528 -0.16144454 -0.061366045 -0.0028239974 -329.84893 0 305300 -329.84893 -329.84893 0.037272644 0.05016751 0.01950479 0.042145631 -329.84893 0 305400 -329.84893 -329.84893 -7.1137884e-06 -0.00011042286 -8.058977e-05 0.00016967126 -329.84893 0 305430 -329.84893 -329.84893 0.0012136248 0.00089507831 0.0011375555 0.0016082405 -329.84893 0 Loop time of 0.542057 on 1 procs for 535 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 = -329.843351762 -329.848933847 -329.848933847 Force two-norm initial, final = 1.25463 2.70773e-06 Force max component initial, final = 1.20994 1.99542e-06 Final line search alpha, max atom move = 1 1.99542e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45046 | 0.45046 | 0.45046 | 0.0 | 83.10 Neigh | 0.02778 | 0.02778 | 0.02778 | 0.0 | 5.12 Comm | 0.013372 | 0.013372 | 0.013372 | 0.0 | 2.47 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04984 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305430 -329.79182 -329.79182 267.63566 -58.313096 38.081312 823.13876 -329.79182 0 305500 -329.79569 -329.79569 -29.512984 -30.724735 -18.019302 -39.794915 -329.79569 0 305600 -329.79574 -329.79574 0.37057697 0.3996081 0.20365783 0.50846499 -329.79574 0 305700 -329.79574 -329.79574 -0.4250285 -0.50822366 -0.90049195 0.1336301 -329.79574 0 305800 -329.79574 -329.79574 0.72127692 0.61663946 0.9154027 0.6317886 -329.79574 0 305900 -329.79574 -329.79574 -0.00081286875 0.014307388 -0.010686659 -0.0060593358 -329.79574 0 306000 -329.79574 -329.79574 -1.339576e-06 2.4259694e-06 -3.4972112e-06 -2.9474862e-06 -329.79574 0 306100 -329.79574 -329.79574 -2.493698e-08 -5.4017828e-09 2.2204786e-07 -2.9145702e-07 -329.79574 0 306183 -329.79574 -329.79574 -9.7169347e-08 -7.3025336e-08 -5.702733e-08 -1.6145538e-07 -329.79574 0 Loop time of 0.75257 on 1 procs for 753 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 = -329.791818178 -329.795740824 -329.795740824 Force two-norm initial, final = 1.05964 2.44022e-10 Force max component initial, final = 1.02171 2.00383e-10 Final line search alpha, max atom move = 1 2.00383e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62757 | 0.62757 | 0.62757 | 0.0 | 83.39 Neigh | 0.051886 | 0.051886 | 0.051886 | 0.0 | 6.89 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 2.67 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.10 Other | | 0.05215 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306183 -329.75009 -329.75009 209.77384 -57.954773 27.491598 659.78469 -329.75009 0 306200 -329.75235 -329.75235 -36.224277 -64.771419 -93.221422 49.32001 -329.75235 0 306300 -329.75259 -329.75259 -1.8459678 -2.1069455 -4.9453148 1.514357 -329.75259 0 306400 -329.75259 -329.75259 0.72228012 0.62343174 0.45777751 1.0856311 -329.75259 0 306500 -329.75259 -329.75259 0.19350381 0.18445973 0.26543284 0.13061885 -329.75259 0 306600 -329.75259 -329.75259 0.0018622698 -0.00090306365 -0.0025537212 0.0090435942 -329.75259 0 306619 -329.75259 -329.75259 -0.0005503677 -0.0038192156 0.0015250016 0.00064311091 -329.75259 0 Loop time of 0.339129 on 1 procs for 436 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750087796 -329.752591974 -329.752591974 Force two-norm initial, final = 0.850017 6.77487e-06 Force max component initial, final = 0.819135 4.74294e-06 Final line search alpha, max atom move = 1 4.74294e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27032 | 0.27032 | 0.27032 | 0.0 | 79.71 Neigh | 0.027662 | 0.027662 | 0.027662 | 0.0 | 8.16 Comm | 0.011062 | 0.011062 | 0.011062 | 0.0 | 3.26 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.11 Other | | 0.02961 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306619 -329.71811 -329.71811 159.222 -36.984889 19.192991 495.4579 -329.71811 0 306700 -329.71951 -329.71951 3.5238337 -12.784402 19.056443 4.299461 -329.71951 0 306800 -329.71952 -329.71952 0.39864415 0.35601185 0.59034202 0.24957856 -329.71952 0 306900 -329.71952 -329.71952 0.18015872 0.30027943 0.14441834 0.095778383 -329.71952 0 307000 -329.71952 -329.71952 0.026157042 -0.35407716 0.43241307 0.0001352145 -329.71952 0 307100 -329.71952 -329.71952 0.1574406 0.23323985 0.11857713 0.12050481 -329.71952 0 307106 -329.71952 -329.71952 0.056846236 0.034310681 0.079463144 0.056764882 -329.71952 0 Loop time of 0.385866 on 1 procs for 487 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.718106647 -329.719523115 -329.719523115 Force two-norm initial, final = 0.637597 0.000134116 Force max component initial, final = 0.61523 9.86861e-05 Final line search alpha, max atom move = 1 9.86861e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30312 | 0.30312 | 0.30312 | 0.0 | 78.56 Neigh | 0.035454 | 0.035454 | 0.035454 | 0.0 | 9.19 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 3.38 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.0337 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307106 -329.69637 -329.69637 113.58355 -3.8127016 12.614379 331.94898 -329.69637 0 307200 -329.69702 -329.69702 -0.2208322 -0.66128743 -0.66956911 0.66835993 -329.69702 0 307300 -329.69702 -329.69702 0.049043385 -0.46108041 0.22185087 0.3863597 -329.69702 0 307400 -329.69702 -329.69702 -0.046528452 0.17372951 -0.072857678 -0.24045719 -329.69702 0 307500 -329.69702 -329.69702 0.00020805408 -0.0020065424 -0.0011475314 0.0037782361 -329.69702 0 307600 -329.69702 -329.69702 0.028637227 0.010817686 0.010589698 0.064504296 -329.69702 0 307667 -329.69702 -329.69702 -0.0011288691 -0.0037708529 -0.010486903 0.010871148 -329.69702 0 Loop time of 0.81947 on 1 procs for 561 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.696371157 -329.697018075 -329.697018075 Force two-norm initial, final = 0.426244 2.01172e-05 Force max component initial, final = 0.412251 1.35007e-05 Final line search alpha, max atom move = 1 1.35007e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71062 | 0.71062 | 0.71062 | 0.0 | 86.72 Neigh | 0.014522 | 0.014522 | 0.014522 | 0.0 | 1.77 Comm | 0.024665 | 0.024665 | 0.024665 | 0.0 | 3.01 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.06902 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 307667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307667 -329.68561 -329.68561 60.887264 12.757217 6.094938 163.80964 -329.68561 0 307700 -329.68578 -329.68578 3.3245673 6.7257069 -0.32848335 3.5764783 -329.68578 0 307800 -329.68578 -329.68578 0.37115923 0.19814118 0.56391326 0.35142325 -329.68578 0 307900 -329.68578 -329.68578 -0.21781578 -0.19634589 -0.1319423 -0.32515916 -329.68578 0 308000 -329.68578 -329.68578 0.0017718659 0.0033335766 0.002589191 -0.00060716985 -329.68578 0 308100 -329.68578 -329.68578 3.5965908e-07 7.988696e-08 -4.652876e-07 1.4643779e-06 -329.68578 0 308200 -329.68578 -329.68578 1.4921494e-08 1.9315219e-08 1.7755519e-08 7.6937428e-09 -329.68578 0 308236 -329.68578 -329.68578 -1.3900832e-09 1.1087989e-09 4.7173756e-10 -5.7507861e-09 -329.68578 0 Loop time of 0.900541 on 1 procs for 569 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.685613112 -329.685783385 -329.685783385 Force two-norm initial, final = 0.21139 1.21477e-11 Force max component initial, final = 0.203458 7.14267e-12 Final line search alpha, max atom move = 1 7.14267e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72171 | 0.72171 | 0.72171 | 0.0 | 80.14 Neigh | 0.024528 | 0.024528 | 0.024528 | 0.0 | 2.72 Comm | 0.046169 | 0.046169 | 0.046169 | 0.0 | 5.13 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.1074 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 308236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308236 -329.68622 -329.68622 -3.3011056 0.016392495 -0.57277867 -9.3469308 -329.68622 0 308300 -329.68624 -329.68624 -0.11218344 -0.014648281 -0.16129438 -0.16060766 -329.68624 0 308400 -329.68624 -329.68624 -0.044988762 -0.19587853 -0.029262297 0.090174545 -329.68624 0 308500 -329.68624 -329.68624 -0.013028632 -0.010665039 0.0080633088 -0.036484165 -329.68624 0 308512 -329.68624 -329.68624 -0.022669922 -0.027858602 -0.02047618 -0.019674984 -329.68624 0 Loop time of 0.463031 on 1 procs for 276 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686223463 -329.686237931 -329.686237931 Force two-norm initial, final = 0.0196555 7.53186e-05 Force max component initial, final = 0.0116099 3.46032e-05 Final line search alpha, max atom move = 1 3.46032e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38614 | 0.38614 | 0.38614 | 0.0 | 83.39 Neigh | 0.018926 | 0.018926 | 0.018926 | 0.0 | 4.09 Comm | 0.0067985 | 0.0067985 | 0.0067985 | 0.0 | 1.47 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.07 Other | | 0.05077 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 308512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308512 -329.69813 -329.69813 -64.728913 -11.433267 -6.7761184 -175.97735 -329.69813 0 308600 -329.69833 -329.69833 -1.1465726 0.3005535 -2.0088937 -1.7313774 -329.69833 0 308700 -329.69833 -329.69833 -0.23347429 -0.26699093 -0.61392618 0.18049425 -329.69833 0 308800 -329.69833 -329.69833 -0.06511662 -0.23543466 -0.065393699 0.1054785 -329.69833 0 308900 -329.69833 -329.69833 -0.005543828 -0.0087745063 -0.0026201672 -0.0052368105 -329.69833 0 308927 -329.69833 -329.69833 0.0014666402 0.0080643906 -0.0012134012 -0.0024510689 -329.69833 0 Loop time of 0.406201 on 1 procs for 415 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.698128646 -329.6983298 -329.6983298 Force two-norm initial, final = 0.22689 1.06695e-05 Force max component initial, final = 0.218582 1.00163e-05 Final line search alpha, max atom move = 1 1.00163e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33562 | 0.33562 | 0.33562 | 0.0 | 82.62 Neigh | 0.012178 | 0.012178 | 0.012178 | 0.0 | 3.00 Comm | 0.011005 | 0.011005 | 0.011005 | 0.0 | 2.71 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.04685 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 32 Dangerous builds = 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 : 308927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308927 -329.72087 -329.72087 -111.04136 5.9722519 -11.846677 -327.24965 -329.72087 0 309000 -329.72154 -329.72154 -5.4966272 -18.565512 6.1716333 -4.0960027 -329.72154 0 309100 -329.72154 -329.72154 -0.36057181 -1.9393116 -0.32146522 1.1790614 -329.72154 0 309200 -329.72154 -329.72154 -0.18452298 -0.41748199 -0.0046030377 -0.13148392 -329.72154 0 309300 -329.72154 -329.72154 -0.00033750533 0.00024143317 0.00023784775 -0.0014917969 -329.72154 0 309400 -329.72154 -329.72154 1.2468341e-08 4.117326e-06 -4.1284289e-06 4.8507909e-08 -329.72154 0 309500 -329.72154 -329.72154 8.8416441e-08 1.231905e-07 7.8409703e-08 6.3649123e-08 -329.72154 0 309504 -329.72154 -329.72154 2.2519363e-10 1.0018601e-10 1.0865106e-08 -1.0289711e-08 -329.72154 0 Loop time of 0.478153 on 1 procs for 577 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72086792 -329.721544711 -329.721544711 Force two-norm initial, final = 0.42051 2.44987e-11 Force max component initial, final = 0.406453 1.34933e-11 Final line search alpha, max atom move = 1 1.34933e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39549 | 0.39549 | 0.39549 | 0.0 | 82.71 Neigh | 0.020591 | 0.020591 | 0.020591 | 0.0 | 4.31 Comm | 0.01519 | 0.01519 | 0.01519 | 0.0 | 3.18 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.12 Other | | 0.04618 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 309504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309504 -329.75376 -329.75376 -149.68148 36.111773 -16.623385 -468.53284 -329.75376 0 309600 -329.75516 -329.75516 -0.17568227 0.7724665 -1.0303097 -0.26920356 -329.75516 0 309700 -329.75516 -329.75516 0.9868311 1.9546674 -0.11898755 1.1248134 -329.75516 0 309800 -329.75516 -329.75516 -0.0024332309 0.01315386 -0.013153951 -0.0072996012 -329.75516 0 309900 -329.75516 -329.75516 -0.00026356851 -0.0001387216 -0.00012303319 -0.00052895073 -329.75516 0 309957 -329.75516 -329.75516 -1.0330169e-05 -1.5323424e-06 -1.4570305e-05 -1.488786e-05 -329.75516 0 Loop time of 0.565376 on 1 procs for 453 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 = -329.753755891 -329.755162567 -329.755162567 Force two-norm initial, final = 0.603395 5.07631e-08 Force max component initial, final = 0.581872 1.84904e-08 Final line search alpha, max atom move = 1 1.84904e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46727 | 0.46727 | 0.46727 | 0.0 | 82.65 Neigh | 0.02454 | 0.02454 | 0.02454 | 0.0 | 4.34 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 2.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.08 Other | | 0.06022 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 309957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309957 -329.79641 -329.79641 -193.52889 51.156811 -22.849621 -608.89385 -329.79641 0 310000 -329.79876 -329.79876 -5.7374704 -12.22508 -7.5106227 2.5232915 -329.79876 0 310100 -329.79884 -329.79884 -1.4445909 -1.8755081 -1.801695 -0.65656959 -329.79884 0 310200 -329.79884 -329.79884 -0.010298382 0.565065 0.058894127 -0.65485427 -329.79884 0 310300 -329.79884 -329.79884 -0.025505158 -0.13324617 0.12863252 -0.071901823 -329.79884 0 310400 -329.79884 -329.79884 0.00019096686 0.0004932347 0.0011616118 -0.0010819459 -329.79884 0 310500 -329.79884 -329.79884 0.00011346925 0.00026486623 3.1406408e-05 4.4135125e-05 -329.79884 0 310600 -329.79884 -329.79884 1.7764515e-05 2.2270679e-05 1.1086009e-05 1.9936858e-05 -329.79884 0 310700 -329.79884 -329.79884 1.2715903e-08 -3.9202581e-08 -1.6421463e-08 9.3771752e-08 -329.79884 0 310701 -329.79884 -329.79884 -3.0290077e-08 -3.1264465e-08 -3.1331037e-08 -2.827473e-08 -329.79884 0 Loop time of 0.63405 on 1 procs for 744 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796414962 -329.798840047 -329.798840047 Force two-norm initial, final = 0.784337 7.56691e-11 Force max component initial, final = 0.756084 3.88981e-11 Final line search alpha, max atom move = 1 3.88981e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51507 | 0.51507 | 0.51507 | 0.0 | 81.24 Neigh | 0.038512 | 0.038512 | 0.038512 | 0.0 | 6.07 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 3.05 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.06019 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310701 -329.84908 -329.84908 -245.48936 44.767497 -31.661911 -749.57367 -329.84908 0 310800 -329.85284 -329.85284 -2.8712588 -8.1706167 -2.0671195 1.62396 -329.85284 0 310900 -329.85284 -329.85284 -0.13345678 -0.036684568 -0.19333579 -0.17034998 -329.85284 0 311000 -329.85284 -329.85284 -0.19879358 -0.3105065 -0.07417431 -0.21169992 -329.85284 0 311100 -329.85284 -329.85284 0.13650881 0.0871339 0.19672493 0.12566758 -329.85284 0 311200 -329.85284 -329.85284 0.11461867 0.14633433 0.08054756 0.11697411 -329.85284 0 311261 -329.85284 -329.85284 -0.001713962 -0.00076704383 -0.0018886307 -0.0024862115 -329.85284 0 Loop time of 0.642305 on 1 procs for 560 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 = -329.849083739 -329.852844236 -329.852844236 Force two-norm initial, final = 0.963791 4.1727e-06 Force max component initial, final = 0.930604 3.08699e-06 Final line search alpha, max atom move = 1 3.08699e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50988 | 0.50988 | 0.50988 | 0.0 | 79.38 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 4.20 Comm | 0.027382 | 0.027382 | 0.027382 | 0.0 | 4.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.07739 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311261 -329.91229 -329.91229 -296.85868 30.953249 -41.202683 -880.32661 -329.91229 0 311300 -329.91738 -329.91738 49.610244 25.587653 89.216317 34.026761 -329.91738 0 311400 -329.91761 -329.91761 0.19824162 0.43524029 -0.79848057 0.95796515 -329.91761 0 311500 -329.91761 -329.91761 0.09462455 -0.41069069 0.34627976 0.34828458 -329.91761 0 311600 -329.91761 -329.91761 0.043635934 0.16793905 0.1867215 -0.22375274 -329.91761 0 311635 -329.91761 -329.91761 -0.0056398934 -0.0036163221 -0.039116285 0.025812927 -329.91761 0 Loop time of 0.464209 on 1 procs for 374 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 = -329.91228596 -329.917610724 -329.917610724 Force two-norm initial, final = 1.13071 5.97501e-05 Force max component initial, final = 1.09268 4.85387e-05 Final line search alpha, max atom move = 1 4.85387e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32791 | 0.32791 | 0.32791 | 0.0 | 70.64 Neigh | 0.098774 | 0.098774 | 0.098774 | 0.0 | 21.28 Comm | 0.01078 | 0.01078 | 0.01078 | 0.0 | 2.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.02632 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 99 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311635 -329.98579 -329.98579 -333.50326 27.084819 -46.698507 -980.89608 -329.98579 0 311700 -329.99253 -329.99253 9.0341925 9.3674585 8.5245661 9.2105528 -329.99253 0 311800 -329.99263 -329.99263 -2.6424847 0.70835377 -3.6321058 -5.0037022 -329.99263 0 311900 -329.99263 -329.99263 -1.5292112 0.13110627 -3.1544827 -1.5642572 -329.99263 0 312000 -329.99263 -329.99263 0.051667356 0.029576139 -0.011134013 0.13655994 -329.99263 0 312100 -329.99263 -329.99263 0.49142516 0.84465643 0.79621948 -0.16660043 -329.99263 0 312200 -329.99263 -329.99263 0.1598255 0.27613153 0.14611594 0.057229012 -329.99263 0 312300 -329.99263 -329.99263 0.039332702 0.077208128 0.0017298797 0.039060099 -329.99263 0 312400 -329.99263 -329.99263 -2.593646e-05 -0.00030166694 -0.00021071086 0.00043456842 -329.99263 0 312453 -329.99263 -329.99263 0.00018609427 1.0337476e-05 0.00032294071 0.00022500463 -329.99263 0 Loop time of 0.73784 on 1 procs for 818 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98578834 -329.992628652 -329.992628652 Force two-norm initial, final = 1.26015 5.10763e-07 Force max component initial, final = 1.21717 4.00609e-07 Final line search alpha, max atom move = 1 4.00609e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62111 | 0.62111 | 0.62111 | 0.0 | 84.18 Neigh | 0.028931 | 0.028931 | 0.028931 | 0.0 | 3.92 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 2.59 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.06781 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312453 -330.06739 -330.06739 -350.07341 30.425821 -46.381606 -1034.2644 -330.06739 0 312500 -330.07516 -330.07516 13.857256 9.3667844 27.327781 4.8772027 -330.07516 0 312600 -330.07536 -330.07536 -4.6199797 -9.5225235 -4.5113761 0.17396045 -330.07536 0 312700 -330.07537 -330.07537 0.21523942 0.21174259 0.42560174 0.0083739237 -330.07537 0 312800 -330.07537 -330.07537 0.14330846 0.019926112 0.27207517 0.1379241 -330.07537 0 312900 -330.07537 -330.07537 7.7121497e-05 -0.031872919 -0.091101797 0.12320608 -330.07537 0 313000 -330.07537 -330.07537 -7.7294628e-06 7.4248771e-06 -5.2625374e-05 2.2012108e-05 -330.07537 0 313075 -330.07537 -330.07537 1.4629998e-06 1.097028e-06 1.8257595e-06 1.4662121e-06 -330.07537 0 Loop time of 0.620195 on 1 procs for 622 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 = -330.067387072 -330.075370811 -330.075370811 Force two-norm initial, final = 1.3302 3.29668e-09 Force max component initial, final = 1.283 2.26417e-09 Final line search alpha, max atom move = 1 2.26417e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51074 | 0.51074 | 0.51074 | 0.0 | 82.35 Neigh | 0.035245 | 0.035245 | 0.035245 | 0.0 | 5.68 Comm | 0.028397 | 0.028397 | 0.028397 | 0.0 | 4.58 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.10 Other | | 0.04511 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313075 -330.15271 -330.15271 -353.55393 20.047896 -43.567744 -1037.1419 -330.15271 0 313100 -330.16076 -330.16076 -46.667717 -146.57272 101.43946 -94.869894 -330.16076 0 313200 -330.16125 -330.16125 -5.4429658 -7.7467405 -1.6540201 -6.9281369 -330.16125 0 313300 -330.16127 -330.16127 -2.1192626 -2.0418108 -3.8254381 -0.49053889 -330.16127 0 313400 -330.16128 -330.16128 -0.31117819 -0.11153159 -1.2627971 0.44079415 -330.16128 0 313500 -330.16128 -330.16128 -0.41289388 -0.55728795 -0.33252673 -0.34886697 -330.16128 0 313600 -330.16128 -330.16128 -0.0026604289 -0.038742443 -0.13773579 0.16849695 -330.16128 0 313700 -330.16128 -330.16128 0.22111247 0.17956241 0.259957 0.223818 -330.16128 0 313800 -330.16128 -330.16128 -0.10641327 -0.2156433 -0.14790156 0.044305054 -330.16128 0 313900 -330.16128 -330.16128 -3.2420088e-06 4.2500706e-05 5.5212713e-05 -0.00010743945 -330.16128 0 314000 -330.16128 -330.16128 -1.0264979e-06 1.7146058e-06 -3.1098228e-06 -1.6842769e-06 -330.16128 0 314100 -330.16128 -330.16128 -5.3800159e-09 -8.8599701e-09 1.0890527e-08 -1.8170605e-08 -330.16128 0 314200 -330.16128 -330.16128 4.2596539e-09 7.3730348e-09 5.3387892e-09 6.7137649e-11 -330.16128 0 314209 -330.16128 -330.16128 -3.2284161e-09 -3.9535126e-08 -7.0043403e-09 3.6854218e-08 -330.16128 0 Loop time of 1.1261 on 1 procs for 1134 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 = -330.152714062 -330.161278779 -330.161278779 Force two-norm initial, final = 1.33582 6.7799e-11 Force max component initial, final = 1.28616 4.90002e-11 Final line search alpha, max atom move = 1 4.90002e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92582 | 0.92582 | 0.92582 | 0.0 | 82.21 Neigh | 0.055196 | 0.055196 | 0.055196 | 0.0 | 4.90 Comm | 0.028399 | 0.028399 | 0.028399 | 0.0 | 2.52 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.09 Other | | 0.1154 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314209 -330.23597 -330.23597 -347.48303 -14.194465 -38.969738 -989.2849 -330.23597 0 314300 -330.24434 -330.24434 -18.067667 -30.518498 -10.368273 -13.316231 -330.24434 0 314400 -330.24438 -330.24438 0.3106857 -2.9451852 5.3404542 -1.4632119 -330.24438 0 314500 -330.24438 -330.24438 -0.17499747 -0.39229372 -0.17587263 0.043173929 -330.24438 0 314600 -330.24438 -330.24438 -0.10287753 -0.20809128 -0.089035062 -0.011506257 -330.24438 0 314700 -330.24438 -330.24438 -0.074892031 -0.10976474 -0.07969361 -0.035217747 -330.24438 0 314800 -330.24438 -330.24438 -0.020920111 -0.026302111 -0.012377925 -0.024080298 -330.24438 0 314900 -330.24438 -330.24438 -0.10450106 -0.18717637 -0.087231865 -0.039094932 -330.24438 0 315000 -330.24438 -330.24438 0.0070475363 0.0060865268 0.017009754 -0.0019536721 -330.24438 0 315100 -330.24438 -330.24438 0.00014871187 0.00042365244 -0.00053300148 0.00055548464 -330.24438 0 315200 -330.24438 -330.24438 0.00035316976 0.00032163149 0.00033875471 0.00039912308 -330.24438 0 315300 -330.24438 -330.24438 9.8309511e-07 1.1541952e-05 -6.3477267e-06 -2.2449397e-06 -330.24438 0 315361 -330.24438 -330.24438 3.1091286e-09 -1.7692735e-08 -1.9120944e-08 4.6141065e-08 -330.24438 0 Loop time of 1.55885 on 1 procs for 1152 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 = -330.235967153 -330.244384468 -330.244384468 Force two-norm initial, final = 1.27631 1.3461e-10 Force max component initial, final = 1.22644 5.72155e-11 Final line search alpha, max atom move = 1 5.72155e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 86.00 Neigh | 0.044929 | 0.044929 | 0.044929 | 0.0 | 2.88 Comm | 0.043972 | 0.043972 | 0.043972 | 0.0 | 2.82 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.08 Other | | 0.1278 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315361 -330.31041 -330.31041 -322.67443 -62.819902 -28.212333 -876.99106 -330.31041 0 315400 -330.31733 -330.31733 6.1968551 -79.263437 91.323094 6.5309091 -330.31733 0 315500 -330.31766 -330.31766 -0.11178219 0.17351332 -0.080588505 -0.42827138 -330.31766 0 315600 -330.31766 -330.31766 -1.0804266 -1.9869627 0.21326929 -1.4675863 -330.31766 0 315700 -330.31766 -330.31766 -0.20233215 -0.26013091 -0.5017536 0.15488806 -330.31766 0 315800 -330.31766 -330.31766 -0.041558881 -0.18757529 -0.017491568 0.080390216 -330.31766 0 315900 -330.31766 -330.31766 -0.0048131993 -0.007836974 0.005807189 -0.012409813 -330.31766 0 315918 -330.31766 -330.31766 -0.0089583237 -0.015378388 0.0051463274 -0.016642911 -330.31766 0 Loop time of 0.751144 on 1 procs for 557 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 = -330.310410675 -330.317661778 -330.317661778 Force two-norm initial, final = 1.13555 3.08181e-05 Force max component initial, final = 1.0869 2.0631e-05 Final line search alpha, max atom move = 1 2.0631e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62294 | 0.62294 | 0.62294 | 0.0 | 82.93 Neigh | 0.045615 | 0.045615 | 0.045615 | 0.0 | 6.07 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 2.38 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.08 Other | | 0.06394 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315918 -330.36857 -330.36857 -258.04893 -102.14188 -3.5587469 -668.44616 -330.36857 0 316000 -330.37329 -330.37329 1.816224 1.2377027 2.970573 1.2403964 -330.37329 0 316100 -330.37336 -330.37336 -1.0918974 -2.1819306 -1.1291859 0.035424216 -330.37336 0 316200 -330.37336 -330.37336 0.0066314919 -0.38655891 0.11551841 0.29093497 -330.37336 0 316300 -330.37336 -330.37336 0.01601356 0.33056684 -0.28805839 0.0055322267 -330.37336 0 316400 -330.37336 -330.37336 2.5775559e-05 0.00019795179 8.2982088e-05 -0.0002036072 -330.37336 0 316500 -330.37336 -330.37336 6.2219604e-07 -5.9032828e-06 7.8925351e-06 -1.2266417e-07 -330.37336 0 316600 -330.37336 -330.37336 -7.0480882e-09 -8.1750419e-10 -1.6308911e-09 -1.8695869e-08 -330.37336 0 316654 -330.37336 -330.37336 2.2122597e-08 3.1187954e-08 3.2516817e-08 2.6630197e-09 -330.37336 0 Loop time of 0.958059 on 1 procs for 736 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 = -330.368568972 -330.373362238 -330.373362238 Force two-norm initial, final = 0.873792 6.09323e-11 Force max component initial, final = 0.828209 4.02762e-11 Final line search alpha, max atom move = 1 4.02762e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72256 | 0.72256 | 0.72256 | 0.0 | 75.42 Neigh | 0.086468 | 0.086468 | 0.086468 | 0.0 | 9.03 Comm | 0.03464 | 0.03464 | 0.03464 | 0.0 | 3.62 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.1133 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316654 -330.40345 -330.40345 -138.52946 -108.81306 38.123451 -344.89879 -330.40345 0 316700 -330.40495 -330.40495 7.4217094 -4.2984711 16.121733 10.441866 -330.40495 0 316800 -330.40501 -330.40501 0.87774732 1.4242108 -0.082618896 1.29165 -330.40501 0 316900 -330.40501 -330.40501 -0.52943723 -2.5896951 1.5637084 -0.56232496 -330.40501 0 317000 -330.40501 -330.40501 -0.064410065 -0.28830016 -0.12786304 0.222933 -330.40501 0 317100 -330.40501 -330.40501 -0.0024759618 -0.0024381715 -0.00065036169 -0.0043393523 -330.40501 0 317200 -330.40501 -330.40501 -0.0027390579 -0.0039215143 -0.0075858608 0.0032902014 -330.40501 0 317300 -330.40501 -330.40501 5.6219932e-05 -0.0023360834 0.00048413118 0.002020612 -330.40501 0 317400 -330.40501 -330.40501 1.5351309e-08 4.2528038e-06 -4.2137788e-06 7.0289921e-09 -330.40501 0 317453 -330.40501 -330.40501 5.6147702e-07 1.1273756e-06 4.2560266e-07 1.3145277e-07 -330.40501 0 Loop time of 1.03229 on 1 procs for 799 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40345223 -330.40501279 -330.40501279 Force two-norm initial, final = 0.47057 1.54347e-09 Force max component initial, final = 0.427229 1.3963e-09 Final line search alpha, max atom move = 1 1.3963e-09 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88966 | 0.88966 | 0.88966 | 0.0 | 86.18 Neigh | 0.025491 | 0.025491 | 0.025491 | 0.0 | 2.47 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 2.29 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.09 Other | | 0.09235 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 56 Dangerous builds = 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 : 317453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317453 -330.41067 -330.41067 34.228592 -86.687258 102.24715 87.125887 -330.41067 0 317500 -330.41089 -330.41089 -3.461993 -5.6434165 -2.1451929 -2.5973696 -330.41089 0 317600 -330.4109 -330.4109 3.4627292 9.5389579 -4.9347871 5.784017 -330.4109 0 317700 -330.4109 -330.4109 0.27851391 0.45166025 0.75086183 -0.36698035 -330.4109 0 317800 -330.4109 -330.4109 0.4066804 0.11532401 -0.22185743 1.3265746 -330.4109 0 317900 -330.4109 -330.4109 0.15715096 0.2840869 -0.061324119 0.24869011 -330.4109 0 318000 -330.4109 -330.4109 0.0026601351 0.0073357721 -0.0012597901 0.0019044232 -330.4109 0 318011 -330.4109 -330.4109 -0.0026208246 -0.0021484384 -0.0068252683 0.0011112327 -330.4109 0 Loop time of 0.983602 on 1 procs for 558 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 = -330.410672867 -330.41090293 -330.41090293 Force two-norm initial, final = 0.205913 1.58576e-05 Force max component initial, final = 0.126636 8.45249e-06 Final line search alpha, max atom move = 1 8.45249e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79835 | 0.79835 | 0.79835 | 0.0 | 81.17 Neigh | 0.062547 | 0.062547 | 0.062547 | 0.0 | 6.36 Comm | 0.031396 | 0.031396 | 0.031396 | 0.0 | 3.19 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.09052 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318011 -330.39098 -330.39098 176.69002 -90.598733 162.74757 457.92121 -330.39098 0 318100 -330.39271 -330.39271 0.030294449 2.1377254 -9.8500553 7.8032132 -330.39271 0 318200 -330.39272 -330.39272 0.18955569 0.39771675 -1.2463812 1.4173315 -330.39272 0 318300 -330.39272 -330.39272 0.069395504 0.37163552 -0.58552686 0.42207785 -330.39272 0 318400 -330.39272 -330.39272 0.0021269131 0.044200703 -0.15763967 0.1198197 -330.39272 0 318500 -330.39272 -330.39272 0.00056395972 0.0033464747 0.0026683872 -0.0043229828 -330.39272 0 318590 -330.39272 -330.39272 -0.00014032906 -0.00022354286 -0.00014612748 -5.1316846e-05 -330.39272 0 Loop time of 0.811129 on 1 procs for 579 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.390978832 -330.39272189 -330.39272189 Force two-norm initial, final = 0.634913 6.7807e-07 Force max component initial, final = 0.567165 2.76976e-07 Final line search alpha, max atom move = 1 2.76976e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62966 | 0.62966 | 0.62966 | 0.0 | 77.63 Neigh | 0.065479 | 0.065479 | 0.065479 | 0.0 | 8.07 Comm | 0.045671 | 0.045671 | 0.045671 | 0.0 | 5.63 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.08 Other | | 0.06953 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318590 -330.35268 -330.35268 239.68898 -117.33288 187.5606 648.83923 -330.35268 0 318600 -330.35545 -330.35545 131.86866 -141.80147 228.48389 308.92356 -330.35545 0 318700 -330.35592 -330.35592 -0.82384364 -1.6080251 -1.119257 0.25575119 -330.35592 0 318800 -330.35592 -330.35592 0.64222419 0.85360452 0.33209009 0.74097796 -330.35592 0 318900 -330.35592 -330.35592 0.11646209 0.20692308 0.34097188 -0.1985087 -330.35592 0 319000 -330.35592 -330.35592 -0.019314986 0.0066824433 -0.28046672 0.21583932 -330.35592 0 319100 -330.35592 -330.35592 -0.00070421174 0.0022571837 -0.030504731 0.026134912 -330.35592 0 319200 -330.35592 -330.35592 0.0016083513 0.014762898 -0.0029922103 -0.0069456333 -330.35592 0 319300 -330.35592 -330.35592 0.0047357282 0.0046568857 0.0047849473 0.0047653515 -330.35592 0 319400 -330.35592 -330.35592 5.7908476e-08 -6.1643055e-07 -1.2226982e-06 2.0128542e-06 -330.35592 0 319486 -330.35592 -330.35592 -2.3200562e-08 6.3812071e-09 -1.3696453e-08 -6.228644e-08 -330.35592 0 Loop time of 1.12744 on 1 procs for 896 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352678062 -330.355918799 -330.355918799 Force two-norm initial, final = 0.881645 8.63177e-11 Force max component initial, final = 0.80373 7.71429e-11 Final line search alpha, max atom move = 1 7.71429e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96119 | 0.96119 | 0.96119 | 0.0 | 85.25 Neigh | 0.023902 | 0.023902 | 0.023902 | 0.0 | 2.12 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 2.26 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.09 Other | | 0.1156 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319486 -330.30978 -330.30978 201.12844 48.9046 1.1345009 553.34623 -330.30978 0 319500 -330.31186 -330.31186 -23.977391 22.868727 0.61365773 -95.414559 -330.31186 0 319600 -330.3121 -330.3121 -3.3157176 -6.312344 1.0507584 -4.6855671 -330.3121 0 319700 -330.31211 -330.31211 0.62862748 1.4129953 1.0454601 -0.57257297 -330.31211 0 319800 -330.31211 -330.31211 0.17101725 -0.099785331 0.3430664 0.26977069 -330.31211 0 319900 -330.31211 -330.31211 0.038317987 0.067151375 0.016365899 0.031436686 -330.31211 0 320000 -330.31211 -330.31211 0.00026914626 0.00024482465 0.00028196688 0.00028064726 -330.31211 0 320100 -330.31211 -330.31211 6.4660867e-06 -4.3564524e-05 5.174639e-05 1.1216395e-05 -330.31211 0 320200 -330.31211 -330.31211 5.9237403e-07 1.4263149e-06 -3.9366902e-08 3.9017407e-07 -330.31211 0 320276 -330.31211 -330.31211 1.4071818e-08 9.2216129e-09 1.3884875e-08 1.9108967e-08 -330.31211 0 Loop time of 1.0692 on 1 procs for 790 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 = -330.309779985 -330.312107115 -330.312107115 Force two-norm initial, final = 0.717707 3.71341e-11 Force max component initial, final = 0.685551 2.36714e-11 Final line search alpha, max atom move = 1 2.36714e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88944 | 0.88944 | 0.88944 | 0.0 | 83.19 Neigh | 0.033793 | 0.033793 | 0.033793 | 0.0 | 3.16 Comm | 0.036796 | 0.036796 | 0.036796 | 0.0 | 3.44 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.09 Other | | 0.108 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320276 -330.25412 -330.25412 277.62029 -126.2151 165.07293 794.00304 -330.25412 0 320300 -330.25836 -330.25836 -6.5898206 4.1041732 -27.037193 3.1635586 -330.25836 0 320400 -330.2586 -330.2586 20.382721 29.877232 6.2006296 25.070302 -330.2586 0 320500 -330.25862 -330.25862 -3.7167772 -3.9513067 -4.9488168 -2.2502082 -330.25862 0 320600 -330.25862 -330.25862 0.45182759 1.2127111 0.45140045 -0.30862882 -330.25862 0 320700 -330.25862 -330.25862 0.0032714431 0.086139773 -0.061895855 -0.014429589 -330.25862 0 320800 -330.25862 -330.25862 0.00076246781 0.00044800972 0.00097301228 0.00086638142 -330.25862 0 320850 -330.25862 -330.25862 5.1200799e-06 4.246638e-06 -3.3738496e-06 1.4487451e-05 -330.25862 0 Loop time of 0.587409 on 1 procs for 574 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254121468 -330.258620421 -330.258620421 Force two-norm initial, final = 1.05652 2.13006e-08 Force max component initial, final = 0.983841 1.79479e-08 Final line search alpha, max atom move = 1 1.79479e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47919 | 0.47919 | 0.47919 | 0.0 | 81.58 Neigh | 0.037716 | 0.037716 | 0.037716 | 0.0 | 6.42 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 3.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.13 Other | | 0.05186 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320850 -330.19784 -330.19784 270.04873 -127.66024 155.7667 782.03973 -330.19784 0 320900 -330.20196 -330.20196 -8.2354787 10.271657 -21.826337 -13.151756 -330.20196 0 321000 -330.20207 -330.20207 -7.6986148 -11.820793 -1.6110004 -9.6640513 -330.20207 0 321100 -330.20207 -330.20207 1.2842369 0.019386815 1.0703033 2.7630205 -330.20207 0 321200 -330.20208 -330.20208 0.12994717 0.029510908 -0.54787502 0.90820563 -330.20208 0 321300 -330.20208 -330.20208 0.12380009 0.19544017 0.137524 0.038436105 -330.20208 0 321400 -330.20208 -330.20208 0.0043992326 0.0025886761 0.0013620953 0.0092469264 -330.20208 0 321500 -330.20208 -330.20208 0.0045185662 -0.0042775589 0.016473116 0.0013601419 -330.20208 0 321501 -330.20208 -330.20208 -0.018568752 -0.023749523 -0.0047793135 -0.02717742 -330.20208 0 Loop time of 0.746133 on 1 procs for 651 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197835258 -330.202075138 -330.202075138 Force two-norm initial, final = 1.03909 4.53367e-05 Force max component initial, final = 0.969198 3.36759e-05 Final line search alpha, max atom move = 1 3.36759e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57555 | 0.57555 | 0.57555 | 0.0 | 77.14 Neigh | 0.058147 | 0.058147 | 0.058147 | 0.0 | 7.79 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 6.88 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.11 Other | | 0.06011 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321501 -330.14393 -330.14393 252.03497 -108.13242 140.6287 723.60864 -330.14393 0 321600 -330.14747 -330.14747 9.5418532 9.7652416 10.541972 8.3183462 -330.14747 0 321700 -330.14749 -330.14749 -0.86235615 0.183924 -1.0362961 -1.7346964 -330.14749 0 321800 -330.14749 -330.14749 -1.0998707 -0.38601154 -0.57257622 -2.3410244 -330.14749 0 321900 -330.14749 -330.14749 -0.13635981 0.44048202 -0.17615784 -0.67340362 -330.14749 0 322000 -330.14749 -330.14749 -0.056160306 -0.36716923 -0.1596281 0.35831641 -330.14749 0 322100 -330.14749 -330.14749 -0.023527638 -0.025147339 0.027973382 -0.073408958 -330.14749 0 322200 -330.14749 -330.14749 0.096110894 0.07178483 0.15414742 0.062400434 -330.14749 0 322300 -330.14749 -330.14749 4.815059e-05 -0.00019744836 -0.00030610574 0.00064800588 -330.14749 0 322400 -330.14749 -330.14749 4.4376912e-07 3.1846221e-07 5.673982e-07 4.4544697e-07 -330.14749 0 322475 -330.14749 -330.14749 6.7713688e-09 4.5104428e-08 1.7298202e-09 -2.6520142e-08 -330.14749 0 Loop time of 1.61866 on 1 procs for 974 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143934843 -330.147486497 -330.147486497 Force two-norm initial, final = 0.958321 6.51859e-11 Force max component initial, final = 0.89695 5.59303e-11 Final line search alpha, max atom move = 1 5.59303e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 80.32 Neigh | 0.097583 | 0.097583 | 0.097583 | 0.0 | 6.03 Comm | 0.045303 | 0.045303 | 0.045303 | 0.0 | 2.80 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.08 Other | | 0.1742 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322475 -330.09604 -330.09604 225.69894 -75.297096 121.32756 631.06636 -330.09604 0 322500 -330.09857 -330.09857 -3.7374288 -3.521553 -7.8322862 0.14155278 -330.09857 0 322600 -330.0987 -330.0987 -0.0049988193 -0.85531116 0.27013466 0.57018004 -330.0987 0 322700 -330.09871 -330.09871 -0.2446378 1.1054044 0.60023178 -2.4395495 -330.09871 0 322800 -330.09871 -330.09871 0.28185459 0.32051367 0.21494441 0.3101057 -330.09871 0 322900 -330.09871 -330.09871 0.017804539 0.013611191 0.024613965 0.015188461 -330.09871 0 323000 -330.09871 -330.09871 -4.2617262e-05 -2.2292486e-05 7.0959071e-05 -0.00017651837 -330.09871 0 323100 -330.09871 -330.09871 -9.1956592e-06 -8.1637082e-06 -1.0581018e-05 -8.8422518e-06 -330.09871 0 323199 -330.09871 -330.09871 -7.2017122e-07 -1.6719647e-06 9.2793342e-08 -5.8134234e-07 -330.09871 0 Loop time of 0.689742 on 1 procs for 724 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.096044952 -330.098706887 -330.098706887 Force two-norm initial, final = 0.832069 2.25586e-09 Force max component initial, final = 0.782381 2.07349e-09 Final line search alpha, max atom move = 1 2.07349e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57953 | 0.57953 | 0.57953 | 0.0 | 84.02 Neigh | 0.02397 | 0.02397 | 0.02397 | 0.0 | 3.48 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.96 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.11 Other | | 0.06491 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 58 Dangerous builds = 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 : 323199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323199 -330.0566 -330.0566 188.64051 -43.955442 96.950659 512.9263 -330.0566 0 323200 -330.05671 -330.05671 -173.8073 -275.89908 -200.76392 -44.75889 -330.05671 0 323300 -330.05834 -330.05834 -4.1681251 -1.4076655 -7.1427807 -3.9539291 -330.05834 0 323400 -330.05834 -330.05834 -0.45387675 0.59411674 -0.88094795 -1.074799 -330.05834 0 323500 -330.05834 -330.05834 -0.11741611 0.24362529 -0.20411686 -0.39175675 -330.05834 0 323600 -330.05834 -330.05834 -0.017861862 -0.14411339 0.16064651 -0.070118708 -330.05834 0 323700 -330.05834 -330.05834 0.0097506511 0.011087942 0.0065946887 0.011569322 -330.05834 0 323800 -330.05834 -330.05834 4.307246e-06 3.1407376e-06 -1.1729594e-06 1.095396e-05 -330.05834 0 323900 -330.05834 -330.05834 -1.2340314e-07 1.1106553e-07 -4.554747e-07 -2.5800243e-08 -330.05834 0 323974 -330.05834 -330.05834 -8.898576e-08 -1.3073186e-07 -1.02167e-07 -3.4058421e-08 -330.05834 0 Loop time of 1.01463 on 1 procs for 775 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05660154 -330.058344874 -330.058344874 Force two-norm initial, final = 0.67351 2.13264e-10 Force max component initial, final = 0.636022 1.62143e-10 Final line search alpha, max atom move = 1 1.62143e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85439 | 0.85439 | 0.85439 | 0.0 | 84.21 Neigh | 0.036227 | 0.036227 | 0.036227 | 0.0 | 3.57 Comm | 0.053795 | 0.053795 | 0.053795 | 0.0 | 5.30 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.09 Other | | 0.06916 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 323974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323974 -330.02699 -330.02699 143.40743 -17.400023 68.85798 378.76432 -330.02699 0 324000 -330.02788 -330.02788 40.251331 61.840484 60.9363 -2.0227904 -330.02788 0 324100 -330.02793 -330.02793 0.69353925 1.0772187 0.36563289 0.63776619 -330.02793 0 324200 -330.02793 -330.02793 -0.81885843 -0.29398358 -0.36513072 -1.797461 -330.02793 0 324300 -330.02793 -330.02793 -0.09076789 -0.10731263 0.03621641 -0.20120745 -330.02793 0 324400 -330.02793 -330.02793 -0.063929165 -0.008230626 -0.024400315 -0.15915656 -330.02793 0 324453 -330.02793 -330.02793 0.069387959 0.081131268 0.078188561 0.048844049 -330.02793 0 Loop time of 0.781922 on 1 procs for 479 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 = -330.026988059 -330.027933831 -330.027933831 Force two-norm initial, final = 0.495258 0.000153339 Force max component initial, final = 0.469732 0.000100632 Final line search alpha, max atom move = 1 0.000100632 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 77.20 Neigh | 0.085134 | 0.085134 | 0.085134 | 0.0 | 10.89 Comm | 0.012732 | 0.012732 | 0.012732 | 0.0 | 1.63 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.06 Other | | 0.0799 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 324453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324453 -330.00816 -330.00816 93.157043 3.2645311 40.462527 235.74407 -330.00816 0 324500 -330.00851 -330.00851 12.058882 10.392947 14.578154 11.205546 -330.00851 0 324600 -330.00852 -330.00852 -0.79339413 -0.62603196 -0.94295234 -0.8111981 -330.00852 0 324700 -330.00852 -330.00852 -0.29495977 -0.42848069 -0.25733026 -0.19906834 -330.00852 0 324800 -330.00852 -330.00852 -0.023416399 -0.0054534086 -0.12465003 0.059854246 -330.00852 0 324900 -330.00852 -330.00852 0.00064446241 0.0012831696 0.0003275741 0.00032264354 -330.00852 0 325000 -330.00852 -330.00852 0.0011819484 0.0011002411 0.0012515675 0.0011940366 -330.00852 0 325100 -330.00852 -330.00852 1.7540398e-06 1.826464e-06 1.8609235e-06 1.574732e-06 -330.00852 0 325200 -330.00852 -330.00852 -2.2624789e-07 -1.4029571e-07 -2.8690812e-07 -2.5153985e-07 -330.00852 0 325252 -330.00852 -330.00852 1.7871795e-08 2.4478316e-08 1.8094965e-08 1.1042103e-08 -330.00852 0 Loop time of 0.863972 on 1 procs for 799 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 = -330.008155735 -330.008521145 -330.008521145 Force two-norm initial, final = 0.307184 4.09168e-11 Force max component initial, final = 0.292397 3.03634e-11 Final line search alpha, max atom move = 1 3.03634e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74375 | 0.74375 | 0.74375 | 0.0 | 86.08 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 2.71 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 2.18 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.07713 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 325252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325252 -330.0008 -330.0008 34.01839 4.4007371 12.799776 84.854656 -330.0008 0 325300 -330.00085 -330.00085 0.48498815 1.6442246 1.0450034 -1.2342635 -330.00085 0 325400 -330.00086 -330.00086 0.24228509 0.40710909 0.016524176 0.30322202 -330.00086 0 325500 -330.00086 -330.00086 0.19594138 0.22485746 0.24218542 0.12078124 -330.00086 0 325600 -330.00086 -330.00086 0.044139451 0.056258135 0.016787602 0.059372616 -330.00086 0 325700 -330.00086 -330.00086 0.0043289437 0.0036938777 0.0054067312 0.0038862223 -330.00086 0 325800 -330.00086 -330.00086 0.0040530978 0.002642794 0.0046476449 0.0048688544 -330.00086 0 325900 -330.00086 -330.00086 0.00010433671 0.0002796733 -0.00017233784 0.00020567467 -330.00086 0 325901 -330.00086 -330.00086 -0.00043098028 -0.00050753952 -0.0003773534 -0.00040804792 -330.00086 0 Loop time of 0.662535 on 1 procs for 649 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 = -330.000803536 -330.00085613 -330.00085613 Force two-norm initial, final = 0.110519 1.05773e-06 Force max component initial, final = 0.105255 6.29576e-07 Final line search alpha, max atom move = 1 6.29576e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56393 | 0.56393 | 0.56393 | 0.0 | 85.12 Neigh | 0.012465 | 0.012465 | 0.012465 | 0.0 | 1.88 Comm | 0.01622 | 0.01622 | 0.01622 | 0.0 | 2.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.06907 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 325901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325901 -330.00513 -330.00513 -30.04935 -7.3606662 -14.179162 -68.608223 -330.00513 0 326000 -330.00518 -330.00518 -0.78956935 -1.2996657 -0.49484858 -0.57419375 -330.00518 0 326100 -330.00518 -330.00518 -0.31343063 -0.4001097 -0.38217279 -0.15800938 -330.00518 0 326200 -330.00518 -330.00518 -0.14402564 -0.21407814 -0.11994096 -0.098057819 -330.00518 0 326300 -330.00518 -330.00518 -0.0027972525 0.014484306 -0.0013962096 -0.021479854 -330.00518 0 326400 -330.00518 -330.00518 0.00011484434 0.00011061257 0.0002063462 2.7574257e-05 -330.00518 0 326500 -330.00518 -330.00518 -2.2124526e-08 -3.9855774e-07 4.558693e-07 -1.2368514e-07 -330.00518 0 326566 -330.00518 -330.00518 -1.0000286e-08 -1.4825549e-08 -8.2139877e-09 -6.9613209e-09 -330.00518 0 Loop time of 0.539369 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005125383 -330.00518039 -330.00518039 Force two-norm initial, final = 0.0930918 2.76037e-11 Force max component initial, final = 0.0851049 1.83899e-11 Final line search alpha, max atom move = 1 1.83899e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46294 | 0.46294 | 0.46294 | 0.0 | 85.83 Neigh | 0.0057621 | 0.0057621 | 0.0057621 | 0.0 | 1.07 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 3.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.05348 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 326566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326566 -330.02082 -330.02082 -87.490183 -5.8197975 -41.045153 -215.6056 -330.02082 0 326600 -330.02117 -330.02117 -6.783338 -10.77933 -6.678565 -2.8921188 -330.02117 0 326700 -330.02119 -330.02119 1.5678161 3.7882563 -1.8296768 2.7448689 -330.02119 0 326800 -330.02119 -330.02119 0.53005603 0.67329667 -0.50891055 1.425782 -330.02119 0 326900 -330.02119 -330.02119 0.2062465 0.59503182 -0.6141303 0.63783797 -330.02119 0 327000 -330.02119 -330.02119 0.087595041 0.12064009 0.082248881 0.059896156 -330.02119 0 327100 -330.02119 -330.02119 0.00079330468 0.00037067407 -0.0028038248 0.0048130647 -330.02119 0 327200 -330.02119 -330.02119 -0.0053213782 -0.0070734174 -0.0037917368 -0.0050989803 -330.02119 0 327300 -330.02119 -330.02119 9.2845455e-07 -9.506367e-06 -8.2970599e-06 2.058879e-05 -330.02119 0 327400 -330.02119 -330.02119 5.6822378e-08 -8.0989965e-08 -2.6138826e-07 5.1284536e-07 -330.02119 0 327489 -330.02119 -330.02119 -1.7350697e-09 -6.093401e-10 -2.9709183e-09 -1.6249508e-09 -330.02119 0 Loop time of 0.973234 on 1 procs for 923 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.020819296 -330.021187683 -330.021187683 Force two-norm initial, final = 0.283949 5.33967e-12 Force max component initial, final = 0.26744 3.68488e-12 Final line search alpha, max atom move = 1 3.68488e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85069 | 0.85069 | 0.85069 | 0.0 | 87.41 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.36 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.43 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.07479 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327489 -330.04723 -330.04723 -136.72804 11.791376 -68.039834 -353.93566 -330.04723 0 327500 -330.04808 -330.04808 9.0151675 -20.267758 59.715284 -12.402023 -330.04808 0 327600 -330.04817 -330.04817 1.3913677 2.4248688 2.9035522 -1.1543179 -330.04817 0 327700 -330.04817 -330.04817 -0.014271316 0.069356955 -0.2128161 0.10064519 -330.04817 0 327800 -330.04817 -330.04817 -0.017372762 -0.039882018 0.1378584 -0.15009467 -330.04817 0 327900 -330.04817 -330.04817 -7.1921603e-05 -0.0031240426 -0.0002957959 0.0032040737 -330.04817 0 328000 -330.04817 -330.04817 1.6713806e-05 -9.4193184e-06 4.6610153e-05 1.2950583e-05 -330.04817 0 328100 -330.04817 -330.04817 3.1789014e-08 -2.5075083e-07 3.2780264e-07 1.8315232e-08 -330.04817 0 328164 -330.04817 -330.04817 -1.5144143e-10 -8.834203e-10 -1.9625234e-09 2.3916194e-09 -330.04817 0 Loop time of 0.610251 on 1 procs for 675 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.047226595 -330.048174335 -330.048174335 Force two-norm initial, final = 0.464814 6.2275e-12 Force max component initial, final = 0.438994 2.96647e-12 Final line search alpha, max atom move = 1 2.96647e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51389 | 0.51389 | 0.51389 | 0.0 | 84.21 Neigh | 0.022972 | 0.022972 | 0.022972 | 0.0 | 3.76 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.99 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.11 Other | | 0.05426 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328164 -330.08355 -330.08355 -181.89922 32.361415 -93.783448 -484.27562 -330.08355 0 328200 -330.08524 -330.08524 -13.008258 17.684948 -51.86628 -4.8434429 -330.08524 0 328300 -330.0853 -330.0853 -0.15632019 -1.938931 1.061891 0.40807934 -330.0853 0 328400 -330.0853 -330.0853 0.055346085 -0.5356669 -0.072108125 0.77381328 -330.0853 0 328500 -330.0853 -330.0853 -0.00069822206 -0.036226711 0.031742423 0.0023896217 -330.0853 0 328600 -330.0853 -330.0853 -1.3227732e-05 -0.00016064293 -0.00038788805 0.00050884779 -330.0853 0 328700 -330.0853 -330.0853 -5.7658894e-06 -1.0244988e-05 1.9549352e-06 -9.0076152e-06 -330.0853 0 328800 -330.0853 -330.0853 -8.5864927e-09 -2.9045046e-08 -3.1885827e-08 3.5171396e-08 -330.0853 0 328895 -330.0853 -330.0853 3.9640977e-08 3.9083219e-08 2.572407e-08 5.4115641e-08 -330.0853 0 Loop time of 0.713526 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 = energy tolerance Energy initial, next-to-last, final = -330.083551478 -330.085303549 -330.085303549 Force two-norm initial, final = 0.635948 8.88092e-11 Force max component initial, final = 0.600587 6.71171e-11 Final line search alpha, max atom move = 1 6.71171e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60536 | 0.60536 | 0.60536 | 0.0 | 84.84 Neigh | 0.028966 | 0.028966 | 0.028966 | 0.0 | 4.06 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 2.70 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Other | | 0.05904 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328895 -330.12867 -330.12867 -219.41528 56.650949 -115.14695 -599.74984 -330.12867 0 328900 -330.13044 -330.13044 -36.078685 -485.82892 354.49401 23.098864 -330.13044 0 329000 -330.13135 -330.13135 -1.358606 0.5380587 -1.0837904 -3.5300862 -330.13135 0 329100 -330.13136 -330.13136 1.3741418 -0.53455763 3.3027059 1.3542772 -330.13136 0 329200 -330.13136 -330.13136 0.59884697 1.1892133 -0.13290112 0.74022871 -330.13136 0 329300 -330.13136 -330.13136 -0.034495715 -0.11338259 0.20285809 -0.19296265 -330.13136 0 329400 -330.13136 -330.13136 -2.1494979e-05 -4.3515846e-05 -0.00015256507 0.00013159597 -330.13136 0 329500 -330.13136 -330.13136 -5.6720085e-06 4.0264561e-05 -1.349365e-05 -4.3786937e-05 -330.13136 0 329600 -330.13136 -330.13136 -9.7771196e-08 -9.2553395e-08 -9.9428699e-08 -1.0133149e-07 -330.13136 0 329636 -330.13136 -330.13136 3.8883818e-08 1.6318735e-07 -5.7789888e-09 -4.0756904e-08 -330.13136 0 Loop time of 1.00078 on 1 procs for 741 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.128669952 -330.131358425 -330.131358425 Force two-norm initial, final = 0.787923 5.67612e-10 Force max component initial, final = 0.743679 2.02285e-10 Final line search alpha, max atom move = 1 2.02285e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80491 | 0.80491 | 0.80491 | 0.0 | 80.43 Neigh | 0.079332 | 0.079332 | 0.079332 | 0.0 | 7.93 Comm | 0.030535 | 0.030535 | 0.030535 | 0.0 | 3.05 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.07 Other | | 0.08514 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329636 -330.18051 -330.18051 -245.29778 83.888779 -131.30029 -688.48182 -330.18051 0 329700 -330.18402 -330.18402 -20.786422 -64.727447 7.8005516 -5.4323705 -330.18402 0 329800 -330.1841 -330.1841 3.4191951 -0.060194697 7.5399045 2.7778753 -330.1841 0 329900 -330.1841 -330.1841 3.0170656 6.3422278 0.4410693 2.2678996 -330.1841 0 330000 -330.1841 -330.1841 0.32421907 0.28375789 0.36369949 0.32519983 -330.1841 0 330100 -330.1841 -330.1841 0.034721572 0.029610186 0.039693322 0.034861208 -330.1841 0 330178 -330.1841 -330.1841 -8.1882378e-06 -0.00058405422 -3.8629424e-05 0.00059811893 -330.1841 0 Loop time of 0.577517 on 1 procs for 542 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180506978 -330.18409768 -330.18409768 Force two-norm initial, final = 0.905998 1.08355e-06 Force max component initial, final = 0.853545 7.41627e-07 Final line search alpha, max atom move = 1 7.41627e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47166 | 0.47166 | 0.47166 | 0.0 | 81.67 Neigh | 0.029263 | 0.029263 | 0.029263 | 0.0 | 5.07 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 4.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.05024 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 72 Dangerous builds = 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 : 330178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330178 -330.23571 -330.23571 -259.16865 102.7268 -143.56161 -736.67115 -330.23571 0 330200 -330.23954 -330.23954 -46.927986 -56.409236 -92.264289 7.8895669 -330.23954 0 330300 -330.23994 -330.23994 1.6071359 3.7743921 -0.94200379 1.9890193 -330.23994 0 330400 -330.23995 -330.23995 0.43489407 1.2311038 -0.33501818 0.40859659 -330.23995 0 330500 -330.23995 -330.23995 0.20875521 0.2678689 -0.018357509 0.37675425 -330.23995 0 330600 -330.23995 -330.23995 -0.018943796 -0.029348613 0.0064720117 -0.033954786 -330.23995 0 330700 -330.23995 -330.23995 -0.007750529 0.034304679 -0.027760294 -0.029795972 -330.23995 0 330732 -330.23995 -330.23995 -0.0017150606 -0.0021414347 8.2605403e-05 -0.0030863525 -330.23995 0 Loop time of 0.899871 on 1 procs for 554 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235708228 -330.239945938 -330.239945938 Force two-norm initial, final = 0.97203 1.09041e-05 Force max component initial, final = 0.913099 3.82622e-06 Final line search alpha, max atom move = 1 3.82622e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66138 | 0.66138 | 0.66138 | 0.0 | 73.50 Neigh | 0.064607 | 0.064607 | 0.064607 | 0.0 | 7.18 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 1.62 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.1587 | | | 17.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330732 -330.28946 -330.28946 -256.91047 108.20668 -150.77173 -728.16638 -330.28946 0 330800 -330.29374 -330.29374 11.889964 21.42366 19.024321 -4.7780903 -330.29374 0 330900 -330.29382 -330.29382 4.5348976 9.1692319 4.0923006 0.34316026 -330.29382 0 331000 -330.29382 -330.29382 -0.26347535 -0.83486072 0.451728 -0.40729331 -330.29382 0 331100 -330.29382 -330.29382 0.039660653 0.14793838 -0.085552338 0.056595921 -330.29382 0 331200 -330.29382 -330.29382 0.011381766 -0.081272024 0.064035817 0.051381504 -330.29382 0 331300 -330.29382 -330.29382 0.0014533476 0.0061883893 -0.0008569129 -0.00097143347 -330.29382 0 331400 -330.29382 -330.29382 0.00026307731 -0.00036868818 0.00049846693 0.00065945316 -330.29382 0 331500 -330.29382 -330.29382 -8.5971378e-07 -8.8327765e-07 -8.992886e-07 -7.9657511e-07 -330.29382 0 331511 -330.29382 -330.29382 6.6020114e-08 2.002551e-06 -1.3551783e-06 -4.4931241e-07 -330.29382 0 Loop time of 0.724083 on 1 procs for 779 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 = -330.289461237 -330.293819038 -330.293819038 Force two-norm initial, final = 0.964658 3.06239e-09 Force max component initial, final = 0.902364 2.48038e-09 Final line search alpha, max atom move = 1 2.48038e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54638 | 0.54638 | 0.54638 | 0.0 | 75.46 Neigh | 0.087889 | 0.087889 | 0.087889 | 0.0 | 12.14 Comm | 0.035358 | 0.035358 | 0.035358 | 0.0 | 4.88 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.05362 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331511 -330.3353 -330.3353 -230.71165 103.09829 -148.52837 -646.70488 -330.3353 0 331600 -330.33895 -330.33895 -11.421713 1.3879953 -13.274649 -22.378484 -330.33895 0 331700 -330.33901 -330.33901 1.1053841 -0.72017428 1.9919874 2.0443392 -330.33901 0 331800 -330.33901 -330.33901 1.6679586 2.3364335 2.4829192 0.18452324 -330.33901 0 331900 -330.33901 -330.33901 0.38570121 0.46507093 0.35954001 0.33249269 -330.33901 0 332000 -330.33901 -330.33901 0.10705209 0.27425742 0.010225003 0.036673832 -330.33901 0 332100 -330.33901 -330.33901 0.0061261818 0.013529585 0.0063622175 -0.0015132576 -330.33901 0 332200 -330.33901 -330.33901 1.8966884e-05 0.00026553108 -0.00011585788 -9.2772549e-05 -330.33901 0 332300 -330.33901 -330.33901 5.9953163e-08 6.6891666e-08 1.2307694e-08 1.0066013e-07 -330.33901 0 332371 -330.33901 -330.33901 -1.3498403e-09 -1.3992802e-09 4.9465706e-10 -3.1448977e-09 -330.33901 0 Loop time of 0.786245 on 1 procs for 860 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335298252 -330.339008311 -330.339008311 Force two-norm initial, final = 0.862714 6.69999e-12 Force max component initial, final = 0.801246 3.89718e-12 Final line search alpha, max atom move = 1 3.89718e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65468 | 0.65468 | 0.65468 | 0.0 | 83.27 Neigh | 0.030815 | 0.030815 | 0.030815 | 0.0 | 3.92 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 3.16 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.11 Other | | 0.07492 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332371 -330.36546 -330.36546 -168.69955 93.905946 -130.41757 -469.58703 -330.36546 0 332400 -330.3675 -330.3675 -92.703614 -178.05612 -118.96806 18.913341 -330.3675 0 332500 -330.36767 -330.36767 -0.53282198 -0.6273455 0.18290183 -1.1540223 -330.36767 0 332600 -330.36768 -330.36768 0.11106102 -0.14205383 -0.098126745 0.57336365 -330.36768 0 332700 -330.36768 -330.36768 0.12208288 0.094718752 0.12135001 0.15017989 -330.36768 0 332800 -330.36768 -330.36768 -0.017975395 -0.020082452 -0.017894182 -0.015949551 -330.36768 0 332900 -330.36768 -330.36768 -4.9319806e-06 5.8451203e-05 -6.2546675e-05 -1.0700471e-05 -330.36768 0 333000 -330.36768 -330.36768 -1.0532347e-05 -1.5832296e-05 -7.4363985e-06 -8.3283461e-06 -330.36768 0 333094 -330.36768 -330.36768 -1.0739659e-06 -1.3798376e-06 -1.5701332e-06 -2.7192695e-07 -330.36768 0 Loop time of 0.903443 on 1 procs for 723 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365458174 -330.367678526 -330.367678526 Force two-norm initial, final = 0.638143 2.61825e-09 Force max component initial, final = 0.581691 1.9449e-09 Final line search alpha, max atom move = 1 1.9449e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7683 | 0.7683 | 0.7683 | 0.0 | 85.04 Neigh | 0.053923 | 0.053923 | 0.053923 | 0.0 | 5.97 Comm | 0.029492 | 0.029492 | 0.029492 | 0.0 | 3.26 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.07 Other | | 0.05094 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 66 Dangerous builds = 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 : 333094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333094 -330.37251 -330.37251 -51.203095 95.193198 -89.879183 -158.9233 -330.37251 0 333100 -330.37279 -330.37279 85.72054 82.891653 168.436 5.8339689 -330.37279 0 333200 -330.37295 -330.37295 1.1353707 3.1182997 -0.75990405 1.0477165 -330.37295 0 333300 -330.37296 -330.37296 -1.155882 -0.75815551 -0.15289171 -2.5565989 -330.37296 0 333400 -330.37296 -330.37296 -1.0110383 -0.560775 0.66447298 -3.1368129 -330.37296 0 333500 -330.37296 -330.37296 0.8696595 1.0177624 0.62805303 0.96316303 -330.37296 0 333600 -330.37296 -330.37296 -0.014072249 -0.0057947525 -0.010813553 -0.025608442 -330.37296 0 333700 -330.37296 -330.37296 -0.0019593838 0.0060180967 -0.013332777 0.0014365289 -330.37296 0 333800 -330.37296 -330.37296 -0.0028919801 -0.0030753127 -0.0029850701 -0.0026155576 -330.37296 0 333900 -330.37296 -330.37296 2.3342026e-08 2.6589573e-07 -2.5976116e-07 6.3891511e-08 -330.37296 0 333953 -330.37296 -330.37296 5.2576171e-09 -4.9937687e-09 2.7807471e-08 -7.0408505e-09 -330.37296 0 Loop time of 0.979892 on 1 procs for 859 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372508445 -330.372957746 -330.372957746 Force two-norm initial, final = 0.265306 3.65108e-11 Force max component initial, final = 0.196833 3.44429e-11 Final line search alpha, max atom move = 1 3.44429e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82867 | 0.82867 | 0.82867 | 0.0 | 84.57 Neigh | 0.055176 | 0.055176 | 0.055176 | 0.0 | 5.63 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 2.41 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.07132 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333953 -330.35076 -330.35076 169.99407 148.41165 -29.652467 391.22302 -330.35076 0 334000 -330.35217 -330.35217 -20.931038 45.467926 -49.594992 -58.666049 -330.35217 0 334100 -330.35221 -330.35221 0.076740092 0.20734645 0.030036144 -0.0071623233 -330.35221 0 334200 -330.35221 -330.35221 -0.68718611 -1.7695817 -0.96096027 0.66898367 -330.35221 0 334300 -330.35221 -330.35221 -0.98862836 -0.77892744 -2.4907636 0.30380596 -330.35221 0 334400 -330.35221 -330.35221 0.30207284 0.43967123 0.03181622 0.43473107 -330.35221 0 334500 -330.35221 -330.35221 -0.0045578077 0.0056024592 0.022811376 -0.042087258 -330.35221 0 334567 -330.35221 -330.35221 -0.026780298 -0.042957347 0.0073564155 -0.044739961 -330.35221 0 Loop time of 0.669304 on 1 procs for 614 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350761602 -330.352211009 -330.352211009 Force two-norm initial, final = 0.540541 8.51865e-05 Force max component initial, final = 0.484522 5.54057e-05 Final line search alpha, max atom move = 1 5.54057e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56878 | 0.56878 | 0.56878 | 0.0 | 84.98 Neigh | 0.023944 | 0.023944 | 0.023944 | 0.0 | 3.58 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 4.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.04705 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334567 -330.30191 -330.30191 339.25495 153.28451 15.867627 848.61273 -330.30191 0 334600 -330.30697 -330.30697 33.001271 81.672308 11.126653 6.2048522 -330.30697 0 334700 -330.30719 -330.30719 5.5256864 -16.785286 22.44177 10.920576 -330.30719 0 334800 -330.3072 -330.3072 -1.6516318 -3.7559941 1.1711388 -2.3700402 -330.3072 0 334900 -330.3072 -330.3072 -0.30424416 -0.12797935 -0.61439541 -0.17035771 -330.3072 0 335000 -330.3072 -330.3072 -0.0059891775 -0.010162724 -0.017295286 0.0094904776 -330.3072 0 335100 -330.3072 -330.3072 -0.00017719543 -1.6400385e-05 -0.00053545738 2.027147e-05 -330.3072 0 335193 -330.3072 -330.3072 2.2148948e-05 1.4283811e-05 3.9315981e-05 1.2847051e-05 -330.3072 0 Loop time of 0.590284 on 1 procs for 626 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 = -330.301914477 -330.307204884 -330.307204884 Force two-norm initial, final = 1.10987 6.16891e-08 Force max component initial, final = 1.05113 4.87142e-08 Final line search alpha, max atom move = 1 4.87142e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48472 | 0.48472 | 0.48472 | 0.0 | 82.12 Neigh | 0.042869 | 0.042869 | 0.042869 | 0.0 | 7.26 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.87 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.04509 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335193 -330.23599 -330.23599 400.21612 90.342903 39.271045 1071.0344 -330.23599 0 335200 -330.24157 -330.24157 -40.913238 15.783934 28.066356 -166.59 -330.24157 0 335300 -330.2439 -330.2439 -5.2767211 11.273489 -8.7307609 -18.372891 -330.2439 0 335400 -330.24391 -330.24391 1.4295335 4.5262572 1.2466535 -1.4843104 -330.24391 0 335500 -330.24391 -330.24391 1.1124284 0.0392394 -0.12977504 3.4278209 -330.24391 0 335600 -330.24391 -330.24391 -0.20869957 -0.6104697 0.69117732 -0.70680632 -330.24391 0 335700 -330.24391 -330.24391 -0.25610428 -0.097506758 -0.41948422 -0.25132187 -330.24391 0 335800 -330.24391 -330.24391 -0.094406418 -0.1167801 -0.088821117 -0.077618039 -330.24391 0 335900 -330.24391 -330.24391 -0.001001952 -0.34599906 0.15072803 0.19226517 -330.24391 0 336000 -330.24391 -330.24391 0.011208282 0.011790315 0.0095370487 0.012297481 -330.24391 0 336100 -330.24391 -330.24391 3.9050913e-05 7.08215e-05 0.00012871735 -8.2386109e-05 -330.24391 0 336200 -330.24391 -330.24391 8.1938531e-07 -5.1744206e-06 6.4639245e-06 1.168652e-06 -330.24391 0 336300 -330.24391 -330.24391 -1.6759759e-08 -1.2825215e-07 -8.4065203e-08 1.6203807e-07 -330.24391 0 336341 -330.24391 -330.24391 2.6567458e-10 -4.1181735e-09 1.1367209e-09 3.7784764e-09 -330.24391 0 Loop time of 0.924029 on 1 procs for 1148 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235993124 -330.243913808 -330.243913808 Force two-norm initial, final = 1.38522 9.14438e-12 Force max component initial, final = 1.32697 5.10469e-12 Final line search alpha, max atom move = 1 5.10469e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77816 | 0.77816 | 0.77816 | 0.0 | 84.21 Neigh | 0.038009 | 0.038009 | 0.038009 | 0.0 | 4.11 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 2.93 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.11 Other | | 0.07955 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336341 -330.16064 -330.16064 410.57557 17.942814 48.813377 1164.9705 -330.16064 0 336400 -330.16948 -330.16948 14.264325 38.311526 -40.808487 45.289935 -330.16948 0 336500 -330.16966 -330.16966 0.89596351 0.10566879 2.6052274 -0.023005698 -330.16966 0 336600 -330.16966 -330.16966 0.5792129 -0.64004693 1.0874443 1.2902414 -330.16966 0 336700 -330.16966 -330.16966 -1.7435447 -1.1683873 -1.7571105 -2.3051362 -330.16966 0 336800 -330.16966 -330.16966 -0.032976945 -0.16371091 -0.16243387 0.22721395 -330.16966 0 336900 -330.16966 -330.16966 -0.13022366 -0.11908795 -0.2354445 -0.036138535 -330.16966 0 337000 -330.16966 -330.16966 -0.0080286151 -0.011906678 -0.017044533 0.0048653652 -330.16966 0 337100 -330.16966 -330.16966 0.0014698275 0.00012826257 0.0067016882 -0.0024204684 -330.16966 0 337200 -330.16966 -330.16966 -7.1425606e-09 -8.414069e-08 -8.2596093e-08 1.453091e-07 -330.16966 0 337300 -330.16966 -330.16966 2.008866e-08 3.0411833e-08 2.4065176e-08 5.7889704e-09 -330.16966 0 337305 -330.16966 -330.16966 -1.2227692e-08 -7.3170748e-09 -1.4772332e-08 -1.4593669e-08 -330.16966 0 Loop time of 1.51217 on 1 procs for 964 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 = -330.160644328 -330.169661737 -330.169661737 Force two-norm initial, final = 1.50195 3.05803e-11 Force max component initial, final = 1.44376 1.83126e-11 Final line search alpha, max atom move = 1 1.83126e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 81.68 Neigh | 0.074357 | 0.074357 | 0.074357 | 0.0 | 4.92 Comm | 0.041304 | 0.041304 | 0.041304 | 0.0 | 2.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.07 Other | | 0.1602 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337305 -330.08215 -330.08215 399.50123 -35.337863 52.387056 1181.4545 -330.08215 0 337400 -330.0911 -330.0911 6.0234623 27.370742 5.5130004 -14.813356 -330.0911 0 337500 -330.09113 -330.09113 -0.67761199 -1.1804569 -1.0791123 0.22673318 -330.09113 0 337600 -330.09113 -330.09113 -0.76968685 -0.11796091 -0.77003591 -1.4210637 -330.09113 0 337700 -330.09113 -330.09113 0.70072122 1.2612672 0.17994067 0.66095574 -330.09113 0 337800 -330.09113 -330.09113 0.021272115 -0.0043687357 0.0058521425 0.062332939 -330.09113 0 337900 -330.09113 -330.09113 0.00054916449 0.0029863992 -0.0010212002 -0.00031770558 -330.09113 0 337937 -330.09113 -330.09113 -0.0021475234 -0.0112264 0.0033652934 0.0014185362 -330.09113 0 Loop time of 0.648613 on 1 procs for 632 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 = -330.082151461 -330.091125971 -330.091125971 Force two-norm initial, final = 1.52293 1.48609e-05 Force max component initial, final = 1.46461 1.39247e-05 Final line search alpha, max atom move = 1 1.39247e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55305 | 0.55305 | 0.55305 | 0.0 | 85.27 Neigh | 0.029579 | 0.029579 | 0.029579 | 0.0 | 4.56 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 2.41 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.04963 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337937 -330.00574 -330.00574 380.87439 -58.713481 55.184096 1146.1525 -330.00574 0 338000 -330.01379 -330.01379 52.448083 74.381339 35.458304 47.504606 -330.01379 0 338100 -330.01393 -330.01393 -0.657827 -0.59346777 -0.82179116 -0.55822208 -330.01393 0 338200 -330.01393 -330.01393 -0.26541235 0.17999605 -0.54873271 -0.4275004 -330.01393 0 338300 -330.01393 -330.01393 0.43401656 0.45660739 1.6360858 -0.79064349 -330.01393 0 338400 -330.01393 -330.01393 -0.025417586 0.094533724 -0.028031013 -0.14275547 -330.01393 0 338500 -330.01393 -330.01393 -0.0023711159 -0.0013960426 -0.0028737592 -0.002843546 -330.01393 0 338600 -330.01393 -330.01393 -1.9664072e-06 -1.4091766e-06 -4.9964672e-06 5.0642229e-07 -330.01393 0 338696 -330.01393 -330.01393 -3.0830526e-07 -1.5516394e-07 -4.3896818e-07 -3.3078367e-07 -330.01393 0 Loop time of 1.27966 on 1 procs for 759 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005739411 -330.013930695 -330.013930695 Force two-norm initial, final = 1.47758 7.88972e-10 Force max component initial, final = 1.42126 5.44473e-10 Final line search alpha, max atom move = 1 5.44473e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.105 | 1.105 | 1.105 | 0.0 | 86.35 Neigh | 0.060469 | 0.060469 | 0.060469 | 0.0 | 4.73 Comm | 0.020323 | 0.020323 | 0.020323 | 0.0 | 1.59 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.09294 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338696 -329.93554 -329.93554 356.6138 -57.757641 57.761857 1069.8372 -329.93554 0 338700 -329.93735 -329.93735 -320.64403 -634.2428 -838.59298 510.90369 -329.93735 0 338800 -329.94245 -329.94245 20.442422 6.3722602 33.941234 21.013773 -329.94245 0 338900 -329.94249 -329.94249 -0.34791093 1.018177 -1.0459308 -1.015979 -329.94249 0 339000 -329.94249 -329.94249 -0.77822886 -1.0056899 -0.10396092 -1.2250358 -329.94249 0 339100 -329.94249 -329.94249 -0.28810394 -0.46457072 -0.13669232 -0.26304879 -329.94249 0 339200 -329.94249 -329.94249 -0.023965894 -0.077608307 0.019516371 -0.013805745 -329.94249 0 339300 -329.94249 -329.94249 -0.0064827754 -0.0091865855 -0.0020575098 -0.0082042308 -329.94249 0 339360 -329.94249 -329.94249 -0.004027036 -0.0031425277 -0.0052502758 -0.0036883045 -329.94249 0 Loop time of 0.631386 on 1 procs for 664 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.935539673 -329.942486941 -329.942486941 Force two-norm initial, final = 1.37852 1.71101e-05 Force max component initial, final = 1.32701 6.51406e-06 Final line search alpha, max atom move = 1 6.51406e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51171 | 0.51171 | 0.51171 | 0.0 | 81.04 Neigh | 0.039826 | 0.039826 | 0.039826 | 0.0 | 6.31 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 4.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.04908 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339360 -329.87423 -329.87423 320.26942 -52.389445 56.320966 956.87675 -329.87423 0 339400 -329.87951 -329.87951 -22.917483 -15.314114 -30.43766 -23.000674 -329.87951 0 339500 -329.87966 -329.87966 -0.75158733 3.473281 -1.7792932 -3.9487498 -329.87966 0 339600 -329.87967 -329.87967 0.62136146 2.038269 -0.2372857 0.063101031 -329.87967 0 339700 -329.87967 -329.87967 -0.92085388 -0.31008205 -1.1440191 -1.3084605 -329.87967 0 339800 -329.87967 -329.87967 0.10028834 0.12117058 0.041625895 0.13806853 -329.87967 0 339900 -329.87967 -329.87967 0.00070853566 0.00089520396 -0.0002167682 0.0014471712 -329.87967 0 340000 -329.87967 -329.87967 9.5733415e-05 0.00020723173 9.4248441e-05 -1.4279926e-05 -329.87967 0 340082 -329.87967 -329.87967 3.179931e-07 -3.0474557e-05 -3.0888462e-05 6.2316999e-05 -329.87967 0 Loop time of 0.683409 on 1 procs for 722 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874227903 -329.879665674 -329.879665674 Force two-norm initial, final = 1.23235 1.648e-07 Force max component initial, final = 1.18724 7.73091e-08 Final line search alpha, max atom move = 1 7.73091e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52739 | 0.52739 | 0.52739 | 0.0 | 77.17 Neigh | 0.027743 | 0.027743 | 0.027743 | 0.0 | 4.06 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.63 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.1095 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340082 -329.82279 -329.82279 269.58908 -54.810623 48.943265 814.63459 -329.82279 0 340100 -329.82635 -329.82635 -15.373325 -19.958125 -10.597853 -15.563997 -329.82635 0 340200 -329.82667 -329.82667 -1.4272691 -4.9282857 4.0878323 -3.4413541 -329.82667 0 340300 -329.82667 -329.82667 1.487578 1.9213544 1.4291795 1.1122002 -329.82667 0 340400 -329.82667 -329.82667 0.28131951 -0.25104832 0.2633256 0.83168126 -329.82667 0 340500 -329.82667 -329.82667 -0.0063463537 0.037086424 -0.10612757 0.050002084 -329.82667 0 340600 -329.82667 -329.82667 0.0081858399 0.01271762 -0.016327949 0.028167848 -329.82667 0 340700 -329.82667 -329.82667 -0.00069379182 0.0023030557 -0.00068484556 -0.0036995856 -329.82667 0 340800 -329.82667 -329.82667 4.8133262e-05 8.3706633e-06 -0.00061409398 0.0007501231 -329.82667 0 340900 -329.82667 -329.82667 1.7660027e-08 1.6071473e-08 2.6793778e-08 1.011483e-08 -329.82667 0 341000 -329.82667 -329.82667 4.2579476e-08 4.0029772e-08 4.7842702e-08 3.9865955e-08 -329.82667 0 341009 -329.82667 -329.82667 -1.8596633e-09 4.6103859e-09 -5.1926422e-09 -4.9967336e-09 -329.82667 0 Loop time of 0.766328 on 1 procs for 927 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.82279233 -329.826671491 -329.826671491 Force two-norm initial, final = 1.04931 1.18129e-11 Force max component initial, final = 1.01102 6.44577e-12 Final line search alpha, max atom move = 1 6.44577e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62518 | 0.62518 | 0.62518 | 0.0 | 81.58 Neigh | 0.040215 | 0.040215 | 0.040215 | 0.0 | 5.25 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 3.84 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.11 Other | | 0.07041 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341009 -329.78117 -329.78117 213.78747 -53.862484 38.726304 656.49858 -329.78117 0 341100 -329.78366 -329.78366 7.430915 10.765844 1.5810844 9.9458167 -329.78366 0 341200 -329.78367 -329.78367 0.070520173 -0.093695735 -1.4265212 1.7317775 -329.78367 0 341300 -329.78367 -329.78367 -0.25266305 -0.8136475 0.14289452 -0.087236174 -329.78367 0 341400 -329.78367 -329.78367 -0.098473194 -0.203394 -0.48071236 0.38868677 -329.78367 0 341500 -329.78367 -329.78367 -0.00062471258 -0.0006576461 -0.00050859826 -0.0007078934 -329.78367 0 341600 -329.78367 -329.78367 -0.00016761893 -0.00015328094 -0.00013752608 -0.00021204976 -329.78367 0 341606 -329.78367 -329.78367 -1.2369884e-05 -1.9447016e-06 -4.9275899e-06 -3.0237362e-05 -329.78367 0 Loop time of 0.674835 on 1 procs for 597 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 = -329.781171412 -329.783668864 -329.783668864 Force two-norm initial, final = 0.846067 5.61152e-08 Force max component initial, final = 0.814944 3.75319e-08 Final line search alpha, max atom move = 1 3.75319e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57255 | 0.57255 | 0.57255 | 0.0 | 84.84 Neigh | 0.026072 | 0.026072 | 0.026072 | 0.0 | 3.86 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 2.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.05968 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341606 -329.74932 -329.74932 162.88604 -34.484257 28.782437 494.35995 -329.74932 0 341700 -329.75072 -329.75072 0.57793142 5.1673499 -0.91777334 -2.5157823 -329.75072 0 341800 -329.75074 -329.75074 -0.18057776 -0.54992476 0.056151469 -0.047960001 -329.75074 0 341900 -329.75074 -329.75074 -0.29948203 0.099626657 -0.4627954 -0.53527733 -329.75074 0 342000 -329.75074 -329.75074 0.0064778099 -0.006331707 -0.083010457 0.10877559 -329.75074 0 342100 -329.75074 -329.75074 0.027531792 0.036863658 0.026667642 0.019064076 -329.75074 0 342200 -329.75074 -329.75074 3.0821313e-06 0.00020705364 -3.2949852e-06 -0.00019451226 -329.75074 0 342300 -329.75074 -329.75074 -0.00010407543 -0.00049719741 -0.00015696131 0.00034193243 -329.75074 0 342350 -329.75074 -329.75074 1.8921421e-07 3.5737671e-05 -3.4514067e-05 -6.5596205e-07 -329.75074 0 Loop time of 0.843373 on 1 procs for 744 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.749320147 -329.750736541 -329.750736541 Force two-norm initial, final = 0.636415 6.32542e-08 Force max component initial, final = 0.613785 4.43799e-08 Final line search alpha, max atom move = 1 4.43799e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72064 | 0.72064 | 0.72064 | 0.0 | 85.45 Neigh | 0.031632 | 0.031632 | 0.031632 | 0.0 | 3.75 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 4.12 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.05548 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342350 -329.72773 -329.72773 115.98373 -2.8348366 19.472409 331.31361 -329.72773 0 342400 -329.72836 -329.72836 -1.6598948 2.8329978 -3.9410507 -3.8716315 -329.72836 0 342500 -329.72837 -329.72837 0.25330093 0.28304718 0.073590745 0.40326487 -329.72837 0 342600 -329.72837 -329.72837 0.3452479 0.26397839 0.4103098 0.3614555 -329.72837 0 342700 -329.72837 -329.72837 0.25659542 0.060780875 0.3192209 0.38978448 -329.72837 0 342800 -329.72837 -329.72837 -0.02349778 -0.023624509 0.026085711 -0.072954543 -329.72837 0 342900 -329.72837 -329.72837 -0.023057529 -0.073375209 -0.021435572 0.025638195 -329.72837 0 343000 -329.72837 -329.72837 0.0018099161 0.0010449922 0.0019277428 0.0024570134 -329.72837 0 343100 -329.72837 -329.72837 0.0013283803 0.0018669567 0.0017454828 0.0003727013 -329.72837 0 343200 -329.72837 -329.72837 4.3149843e-07 3.8075894e-07 8.6443935e-07 4.9297006e-08 -329.72837 0 343262 -329.72837 -329.72837 1.4804667e-08 1.326038e-08 2.3383399e-08 7.7702224e-09 -329.72837 0 Loop time of 0.848754 on 1 procs for 912 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.727727782 -329.728372894 -329.728372894 Force two-norm initial, final = 0.425655 3.62746e-11 Force max component initial, final = 0.411409 2.90395e-11 Final line search alpha, max atom move = 1 2.90395e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7229 | 0.7229 | 0.7229 | 0.0 | 85.17 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.96 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 2.84 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.12 Other | | 0.07542 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343262 -329.71714 -329.71714 61.868971 12.875827 9.8269344 162.90415 -329.71714 0 343300 -329.7173 -329.7173 -12.456192 -18.668922 -6.2431047 -12.456549 -329.7173 0 343400 -329.7173 -329.7173 -0.33236599 -0.53029798 0.039224214 -0.50602421 -329.7173 0 343500 -329.7173 -329.7173 -0.017997189 0.0053809972 -0.035293944 -0.02407862 -329.7173 0 343600 -329.7173 -329.7173 -0.0045777103 -0.0069362748 -0.0069909193 0.00019406331 -329.7173 0 343700 -329.7173 -329.7173 -7.4269953e-06 2.3719207e-05 -3.3765241e-05 -1.2234952e-05 -329.7173 0 343800 -329.7173 -329.7173 -1.6224249e-06 -1.7478128e-05 -2.6670278e-05 3.9281131e-05 -329.7173 0 343900 -329.7173 -329.7173 -7.0405932e-08 -2.4141473e-08 -6.9339536e-08 -1.1773679e-07 -329.7173 0 343943 -329.7173 -329.7173 -4.6490746e-08 7.8364456e-08 -9.1920859e-08 -1.2591583e-07 -329.7173 0 Loop time of 0.579062 on 1 procs for 681 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717135492 -329.71730277 -329.71730277 Force two-norm initial, final = 0.21029 2.18099e-10 Force max component initial, final = 0.202307 1.56372e-10 Final line search alpha, max atom move = 1 1.56372e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49655 | 0.49655 | 0.49655 | 0.0 | 85.75 Neigh | 0.011445 | 0.011445 | 0.011445 | 0.0 | 1.98 Comm | 0.016671 | 0.016671 | 0.016671 | 0.0 | 2.88 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.05351 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 343943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343943 -329.71793 -329.71793 -3.8096866 -0.27720377 -0.34817333 -10.803683 -329.71793 0 344000 -329.71795 -329.71795 -0.21190947 -0.25400359 0.050186202 -0.43191102 -329.71795 0 344100 -329.71795 -329.71795 0.036897658 0.21541518 -0.092464747 -0.01225746 -329.71795 0 344200 -329.71795 -329.71795 0.022713066 0.051315274 0.074769506 -0.057945581 -329.71795 0 344300 -329.71795 -329.71795 0.00053158868 0.015873602 -0.008406264 -0.0058725725 -329.71795 0 344400 -329.71795 -329.71795 0.00042277755 0.0011082018 0.0013198082 -0.0011596774 -329.71795 0 344500 -329.71795 -329.71795 -0.00017873141 -0.00024522293 -0.00013033118 -0.00016064012 -329.71795 0 344600 -329.71795 -329.71795 7.6405769e-07 8.5365478e-07 6.412603e-07 7.97258e-07 -329.71795 0 344700 -329.71795 -329.71795 -5.4588845e-09 -5.05024e-08 1.3111596e-08 2.101415e-08 -329.71795 0 344763 -329.71795 -329.71795 9.6180667e-09 4.1649883e-08 2.7758592e-08 -4.0554275e-08 -329.71795 0 Loop time of 0.700647 on 1 procs for 820 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717930746 -329.717945864 -329.717945864 Force two-norm initial, final = 0.0210357 8.06818e-11 Force max component initial, final = 0.0134176 5.17268e-11 Final line search alpha, max atom move = 1 5.17268e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60737 | 0.60737 | 0.60737 | 0.0 | 86.69 Neigh | 0.0047822 | 0.0047822 | 0.0047822 | 0.0 | 0.68 Comm | 0.019975 | 0.019975 | 0.019975 | 0.0 | 2.85 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.12 Other | | 0.06749 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 344763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344763 -329.73001 -329.73001 -66.33989 -11.199628 -10.014389 -177.80565 -329.73001 0 344800 -329.73021 -329.73021 -3.4057894 -7.2137402 9.8809075 -12.884535 -329.73021 0 344900 -329.73022 -329.73022 1.0227168 2.6274132 -0.67634748 1.1170847 -329.73022 0 345000 -329.73022 -329.73022 0.33829777 0.48815666 1.1080996 -0.58136293 -329.73022 0 345100 -329.73022 -329.73022 0.17922202 0.11481612 -0.67911763 1.1019676 -329.73022 0 345200 -329.73022 -329.73022 0.014731883 0.13905172 -0.035462517 -0.059393555 -329.73022 0 345300 -329.73022 -329.73022 0.0038041342 0.0039817123 0.0024801039 0.0049505864 -329.73022 0 345372 -329.73022 -329.73022 0.00033326952 -0.00091923787 0.0003257499 0.0015932965 -329.73022 0 Loop time of 0.940067 on 1 procs for 609 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 = -329.730010297 -329.730219828 -329.730219828 Force two-norm initial, final = 0.22955 2.34903e-06 Force max component initial, final = 0.220824 1.97879e-06 Final line search alpha, max atom move = 1 1.97879e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77507 | 0.77507 | 0.77507 | 0.0 | 82.45 Neigh | 0.03801 | 0.03801 | 0.03801 | 0.0 | 4.04 Comm | 0.034644 | 0.034644 | 0.034644 | 0.0 | 3.69 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.09162 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 345372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345372 -329.75286 -329.75286 -113.8729 6.2449622 -18.314388 -329.54928 -329.75286 0 345400 -329.75352 -329.75352 5.6836755 26.500821 -4.9589286 -4.4908658 -329.75352 0 345500 -329.75356 -329.75356 0.74517236 0.93953297 0.56054179 0.73544232 -329.75356 0 345600 -329.75356 -329.75356 -0.053605467 -0.00075874162 -0.24365376 0.083596105 -329.75356 0 345700 -329.75356 -329.75356 0.19338632 0.21970609 0.15200967 0.2084432 -329.75356 0 345800 -329.75356 -329.75356 0.01712656 -0.10949174 0.06351893 0.097352488 -329.75356 0 345900 -329.75356 -329.75356 -0.00047297263 -0.00067941351 -0.0018644225 0.0011249181 -329.75356 0 346000 -329.75356 -329.75356 0.00012302107 0.00086520815 -0.00023213496 -0.00026400997 -329.75356 0 346100 -329.75356 -329.75356 -7.2708115e-07 6.504131e-06 -7.4743417e-06 -1.2110327e-06 -329.75356 0 346200 -329.75356 -329.75356 4.6755739e-09 -1.3903162e-09 2.5828598e-08 -1.041156e-08 -329.75356 0 346224 -329.75356 -329.75356 1.5504751e-09 6.7335913e-12 7.3106796e-09 -2.6659881e-09 -329.75356 0 Loop time of 0.72852 on 1 procs for 852 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752862167 -329.753557234 -329.753557234 Force two-norm initial, final = 0.423945 1.05335e-11 Force max component initial, final = 0.409257 9.07791e-12 Final line search alpha, max atom move = 1 9.07791e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59798 | 0.59798 | 0.59798 | 0.0 | 82.08 Neigh | 0.048628 | 0.048628 | 0.048628 | 0.0 | 6.67 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 2.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.11 Other | | 0.061 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 56 Dangerous builds = 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 : 346224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346224 -329.78577 -329.78577 -154.40806 34.177346 -25.796739 -471.60478 -329.78577 0 346300 -329.7872 -329.7872 0.73997982 -1.178233 2.4617279 0.93644454 -329.7872 0 346400 -329.78721 -329.78721 2.4061354 2.4172045 2.2569092 2.5442924 -329.78721 0 346500 -329.78721 -329.78721 -0.29768606 -0.97227813 0.27909065 -0.19987069 -329.78721 0 346600 -329.78721 -329.78721 0.1544898 0.24115889 0.18774051 0.034570008 -329.78721 0 346687 -329.78721 -329.78721 -0.00085210589 0.014493537 -0.019078125 0.00202827 -329.78721 0 Loop time of 0.38115 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.785769817 -329.787207687 -329.787207687 Force two-norm initial, final = 0.607726 3.11112e-05 Force max component initial, final = 0.58561 2.36868e-05 Final line search alpha, max atom move = 1 2.36868e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30886 | 0.30886 | 0.30886 | 0.0 | 81.03 Neigh | 0.023546 | 0.023546 | 0.023546 | 0.0 | 6.18 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 3.26 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.12 Other | | 0.03579 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346687 -329.82838 -329.82838 -199.91902 46.130981 -33.709232 -612.1788 -329.82838 0 346700 -329.83057 -329.83057 -91.773115 -30.563181 -45.730434 -199.02573 -329.83057 0 346800 -329.83084 -329.83084 -8.1140772 -5.9146962 -12.659061 -5.768474 -329.83084 0 346900 -329.83084 -329.83084 0.36654873 0.87334192 -0.33685036 0.56315465 -329.83084 0 347000 -329.83084 -329.83084 0.21655946 0.0038082742 0.17856085 0.46730926 -329.83084 0 347100 -329.83084 -329.83084 -0.25362638 -0.4681605 0.39907281 -0.69179144 -329.83084 0 347200 -329.83084 -329.83084 0.035136281 -0.030827438 0.08022504 0.056011242 -329.83084 0 347300 -329.83084 -329.83084 -0.13470402 -0.14494934 -0.20439959 -0.054763135 -329.83084 0 347400 -329.83084 -329.83084 0.0012780756 0.004445276 0.0027394949 -0.0033505442 -329.83084 0 347500 -329.83084 -329.83084 2.0304069e-05 2.7510657e-05 9.2738445e-05 -5.9336895e-05 -329.83084 0 347589 -329.83084 -329.83084 -4.7660054e-07 1.0343768e-06 5.6690818e-07 -3.0310866e-06 -329.83084 0 Loop time of 0.742004 on 1 procs for 902 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828376142 -329.830843547 -329.830843547 Force two-norm initial, final = 0.7887 7.65297e-09 Force max component initial, final = 0.76006 3.76361e-09 Final line search alpha, max atom move = 1 3.76361e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6177 | 0.6177 | 0.6177 | 0.0 | 83.25 Neigh | 0.026662 | 0.026662 | 0.026662 | 0.0 | 3.59 Comm | 0.020994 | 0.020994 | 0.020994 | 0.0 | 2.83 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.11 Other | | 0.07562 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347589 -329.88093 -329.88093 -251.00433 39.555944 -41.990348 -750.5786 -329.88093 0 347600 -329.88404 -329.88404 -113.20926 -288.65059 85.326801 -136.304 -329.88404 0 347700 -329.88472 -329.88472 -2.9468226 -8.1983967 5.9837592 -6.6258303 -329.88472 0 347800 -329.88472 -329.88472 -0.57750824 0.94230485 -0.28017256 -2.394657 -329.88472 0 347900 -329.88472 -329.88472 0.15582307 0.23563797 0.17862807 0.053203175 -329.88472 0 348000 -329.88472 -329.88472 0.038816309 0.041089868 0.03788203 0.037477029 -329.88472 0 348100 -329.88472 -329.88472 -0.0015488507 -0.0019981091 -0.0010139905 -0.0016344526 -329.88472 0 348160 -329.88472 -329.88472 0.00030515628 0.00047637399 -0.00021077351 0.00064986836 -329.88472 0 Loop time of 0.522713 on 1 procs for 571 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.880930514 -329.884720875 -329.884720875 Force two-norm initial, final = 0.965356 1.05461e-06 Force max component initial, final = 0.931722 8.06793e-07 Final line search alpha, max atom move = 1 8.06793e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42238 | 0.42238 | 0.42238 | 0.0 | 80.81 Neigh | 0.030327 | 0.030327 | 0.030327 | 0.0 | 5.80 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 2.73 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.05507 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348160 -329.94378 -329.94378 -296.6787 32.210653 -48.134828 -874.11192 -329.94378 0 348200 -329.94892 -329.94892 -48.503476 -41.484129 -12.412144 -91.614156 -329.94892 0 348300 -329.94906 -329.94906 -5.9808122 3.9295104 3.2301444 -25.102091 -329.94906 0 348400 -329.94906 -329.94906 0.34381314 0.54989876 -0.76932295 1.2508636 -329.94906 0 348500 -329.94906 -329.94906 -0.073204663 0.62111512 -0.4917862 -0.34894291 -329.94906 0 348600 -329.94906 -329.94906 4.5135234e-06 0.0081762903 -0.021220834 0.013058085 -329.94906 0 348700 -329.94906 -329.94906 0.00024890693 0.00030428402 0.00025435528 0.00018808149 -329.94906 0 348800 -329.94906 -329.94906 5.8811545e-05 6.7843134e-05 2.4061783e-05 8.4529717e-05 -329.94906 0 348900 -329.94906 -329.94906 -9.7015198e-07 -1.482885e-06 -1.5944084e-06 1.6683747e-07 -329.94906 0 348951 -329.94906 -329.94906 -1.9239074e-08 -1.7614228e-08 -2.4426892e-08 -1.5676102e-08 -329.94906 0 Loop time of 0.744536 on 1 procs for 791 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943783761 -329.949060751 -329.949060751 Force two-norm initial, final = 1.12328 4.94983e-11 Force max component initial, final = 1.08482 3.03066e-11 Final line search alpha, max atom move = 1 3.03066e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61848 | 0.61848 | 0.61848 | 0.0 | 83.07 Neigh | 0.046496 | 0.046496 | 0.046496 | 0.0 | 6.24 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 2.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.11 Other | | 0.05888 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348951 -330.01621 -330.01621 -324.92388 37.41676 -49.375013 -962.81339 -330.01621 0 349000 -330.02268 -330.02268 -2.5241978 -3.0730018 3.2368522 -7.7364439 -330.02268 0 349100 -330.02285 -330.02285 4.501336 1.9208515 21.225171 -9.6420144 -330.02285 0 349200 -330.02285 -330.02285 -0.16988697 0.30846978 0.58582304 -1.4039537 -330.02285 0 349300 -330.02285 -330.02285 -1.6576133 -2.3767415 -1.4071523 -1.1889461 -330.02285 0 349400 -330.02285 -330.02285 0.33162216 0.5465479 0.16819706 0.28012153 -330.02285 0 349500 -330.02285 -330.02285 -0.023982477 -0.026919714 -0.064510952 0.019483234 -330.02285 0 349600 -330.02285 -330.02285 0.029241176 0.0062866576 0.071005817 0.010431055 -330.02285 0 349700 -330.02285 -330.02285 0.0083321857 -0.010836603 0.0096151186 0.026218042 -330.02285 0 349800 -330.02285 -330.02285 7.1058993e-07 -3.0951208e-06 4.1227293e-06 1.1041613e-06 -330.02285 0 349900 -330.02285 -330.02285 -1.3724905e-09 -1.2947475e-08 1.3184284e-09 7.5115752e-09 -330.02285 0 349959 -330.02285 -330.02285 -3.5430266e-08 -2.6902685e-08 -1.6989406e-08 -6.2398709e-08 -330.02285 0 Loop time of 0.863161 on 1 procs for 1008 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.016214628 -330.022852104 -330.022852104 Force two-norm initial, final = 1.23771 8.71672e-11 Force max component initial, final = 1.19457 7.74321e-11 Final line search alpha, max atom move = 1 7.74321e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72347 | 0.72347 | 0.72347 | 0.0 | 83.82 Neigh | 0.039272 | 0.039272 | 0.039272 | 0.0 | 4.55 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 2.91 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.11 Other | | 0.07421 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349959 -330.09543 -330.09543 -335.14079 44.556244 -47.334199 -1002.6444 -330.09543 0 350000 -330.10274 -330.10274 -34.95966 -4.2652251 36.815976 -137.42973 -330.10274 0 350100 -330.10301 -330.10301 -7.5996026 -7.5606662 -5.3747999 -9.8633417 -330.10301 0 350200 -330.10302 -330.10302 0.51195343 0.76466247 1.7253005 -0.9541027 -330.10302 0 350300 -330.10302 -330.10302 -0.95961876 -0.35654531 -0.54170764 -1.9806033 -330.10302 0 350400 -330.10302 -330.10302 -0.0082623758 -0.032176308 -0.0028911372 0.010280318 -330.10302 0 350500 -330.10302 -330.10302 -0.00018897889 0.00037943288 -0.0011216675 0.00017529793 -330.10302 0 350600 -330.10302 -330.10302 -0.0001736394 0.0042445687 -0.0030913754 -0.0016741115 -330.10302 0 350668 -330.10302 -330.10302 -9.1374737e-06 2.1152678e-05 -3.5248781e-05 -1.3316318e-05 -330.10302 0 Loop time of 0.544612 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095431466 -330.103016478 -330.103016478 Force two-norm initial, final = 1.29062 7.25151e-08 Force max component initial, final = 1.24362 4.37082e-08 Final line search alpha, max atom move = 1 4.37082e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 81.18 Neigh | 0.034802 | 0.034802 | 0.034802 | 0.0 | 6.39 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 3.20 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.04945 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350668 -330.17662 -330.17662 -334.31918 33.745737 -45.388762 -991.31453 -330.17662 0 350700 -330.18416 -330.18416 -14.953434 -38.960698 -61.929192 56.029588 -330.18416 0 350800 -330.18455 -330.18455 -3.61169 -2.1742381 -3.0946672 -5.5661649 -330.18455 0 350900 -330.18456 -330.18456 -0.38111936 0.56769094 -1.2830056 -0.42804343 -330.18456 0 351000 -330.18456 -330.18456 -0.31964791 -0.3004354 -0.19034849 -0.46815984 -330.18456 0 351100 -330.18457 -330.18457 -0.051258835 -0.042642206 -0.054151746 -0.056982553 -330.18457 0 351178 -330.18457 -330.18457 -0.0015409449 -1.5027394e-05 -0.0081328053 0.0035249981 -330.18457 0 Loop time of 0.462874 on 1 procs for 510 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176621793 -330.184565084 -330.184565084 Force two-norm initial, final = 1.27782 1.83304e-05 Force max component initial, final = 1.2292 1.00818e-05 Final line search alpha, max atom move = 1 1.00818e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36701 | 0.36701 | 0.36701 | 0.0 | 79.29 Neigh | 0.044352 | 0.044352 | 0.044352 | 0.0 | 9.58 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 3.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.11 Other | | 0.03653 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351178 -330.25362 -330.25362 -323.32526 -0.78349485 -43.007642 -926.18463 -330.25362 0 351200 -330.26064 -330.26064 -0.78962842 13.962556 -39.740468 23.409026 -330.26064 0 351300 -330.26112 -330.26112 3.4368418 3.4383783 3.5166397 3.3555075 -330.26112 0 351400 -330.26115 -330.26115 -1.348675 -0.45184581 -0.75785393 -2.8363253 -330.26115 0 351500 -330.26115 -330.26115 -0.22787099 0.090564108 -0.14004495 -0.63413212 -330.26115 0 351600 -330.26115 -330.26115 -0.0031590284 0.068547312 -0.024612779 -0.053411618 -330.26115 0 351700 -330.26115 -330.26115 0.0012391079 0.0034114663 0.00096007824 -0.00065422086 -330.26115 0 351727 -330.26115 -330.26115 -0.01233235 -0.039640306 -0.011220941 0.013864198 -330.26115 0 Loop time of 0.454007 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.253621705 -330.261147931 -330.261147931 Force two-norm initial, final = 1.19546 5.49494e-05 Force max component initial, final = 1.14811 4.91128e-05 Final line search alpha, max atom move = 1 4.91128e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35294 | 0.35294 | 0.35294 | 0.0 | 77.74 Neigh | 0.044436 | 0.044436 | 0.044436 | 0.0 | 9.79 Comm | 0.01548 | 0.01548 | 0.01548 | 0.0 | 3.41 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.11 Other | | 0.04055 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351727 -330.31939 -330.31939 -291.18075 -48.318322 -35.272014 -789.95193 -330.31939 0 351800 -330.32538 -330.32538 -45.248501 -106.18103 7.369433 -36.933909 -330.32538 0 351900 -330.32544 -330.32544 0.15871063 0.029367644 -0.12201921 0.56878347 -330.32544 0 352000 -330.32544 -330.32544 -0.11119823 -0.51784795 0.052969116 0.13128416 -330.32544 0 352100 -330.32544 -330.32544 0.0036370074 -0.036799942 -0.020077368 0.067788332 -330.32544 0 352200 -330.32544 -330.32544 0.18273405 0.20850646 0.16518757 0.17450811 -330.32544 0 352300 -330.32544 -330.32544 0.011787573 -0.013363065 0.038910631 0.0098151546 -330.32544 0 352400 -330.32544 -330.32544 0.0031114724 -0.0077973071 0.0078778251 0.009253899 -330.32544 0 352500 -330.32544 -330.32544 -5.5809332e-05 -0.00028328736 1.7721524e-05 9.8137836e-05 -330.32544 0 352600 -330.32544 -330.32544 9.0284221e-09 -2.4048395e-07 1.3819785e-07 1.2937137e-07 -330.32544 0 352668 -330.32544 -330.32544 1.9389452e-09 1.4276599e-09 6.3532659e-09 -1.9640901e-09 -330.32544 0 Loop time of 0.782568 on 1 procs for 941 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31938837 -330.325444873 -330.325444873 Force two-norm initial, final = 1.02295 1.08052e-11 Force max component initial, final = 0.978965 7.87132e-12 Final line search alpha, max atom move = 1 7.87132e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64073 | 0.64073 | 0.64073 | 0.0 | 81.88 Neigh | 0.026853 | 0.026853 | 0.026853 | 0.0 | 3.43 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.84 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.09168 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352668 -330.36653 -330.36653 -215.81211 -84.443804 -14.238579 -548.75394 -330.36653 0 352700 -330.36968 -330.36968 -11.397742 -0.38202386 54.190363 -88.001565 -330.36968 0 352800 -330.36991 -330.36991 5.6012995 0.08294321 12.60104 4.1199148 -330.36991 0 352900 -330.36992 -330.36992 -0.5378706 -2.8242203 -0.65994066 1.8705492 -330.36992 0 353000 -330.36993 -330.36993 0.0040307633 -0.65866479 0.015817295 0.65493979 -330.36993 0 353100 -330.36993 -330.36993 -0.0091448407 0.14085006 -0.17821287 0.0099282882 -330.36993 0 353200 -330.36993 -330.36993 -3.3736029e-05 6.5877983e-05 -0.00020178057 3.4694502e-05 -330.36993 0 353300 -330.36993 -330.36993 2.3685572e-08 4.2486348e-08 4.0260952e-08 -1.1690584e-08 -330.36993 0 353400 -330.36993 -330.36993 1.2114557e-10 4.6988502e-10 6.9616994e-10 -8.0261824e-10 -330.36993 0 Loop time of 0.635414 on 1 procs for 732 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 = -330.366529091 -330.369925461 -330.369925461 Force two-norm initial, final = 0.718193 3.37117e-12 Force max component initial, final = 0.679879 1.29417e-12 Final line search alpha, max atom move = 1 1.29417e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52757 | 0.52757 | 0.52757 | 0.0 | 83.03 Neigh | 0.022889 | 0.022889 | 0.022889 | 0.0 | 3.60 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 2.69 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.11 Other | | 0.06702 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353400 -330.38895 -330.38895 -81.732141 -85.152421 27.027968 -187.07197 -330.38895 0 353500 -330.38956 -330.38956 12.253852 5.3510341 14.586572 16.823951 -330.38956 0 353600 -330.38956 -330.38956 0.73046234 0.48773819 1.7095981 -0.0059493319 -330.38956 0 353700 -330.38956 -330.38956 0.46889904 0.65830824 0.14059335 0.60779554 -330.38956 0 353800 -330.38956 -330.38956 0.10943402 0.10532768 0.042536009 0.18043837 -330.38956 0 353900 -330.38956 -330.38956 0.03527189 0.063872378 -0.10359266 0.14553596 -330.38956 0 354000 -330.38956 -330.38956 0.015949833 -0.0048132368 0.004634219 0.048028518 -330.38956 0 354057 -330.38956 -330.38956 -0.053763696 -0.041292618 -0.07338447 -0.046614001 -330.38956 0 Loop time of 0.482336 on 1 procs for 657 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388952593 -330.38956491 -330.38956491 Force two-norm initial, final = 0.270624 0.00012633 Force max component initial, final = 0.231724 9.08862e-05 Final line search alpha, max atom move = 1 9.08862e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40527 | 0.40527 | 0.40527 | 0.0 | 84.02 Neigh | 0.015775 | 0.015775 | 0.015775 | 0.0 | 3.27 Comm | 0.015027 | 0.015027 | 0.015027 | 0.0 | 3.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04556 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 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 : 354057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354057 -330.38299 -330.38299 105.96101 -61.875258 95.472679 284.28561 -330.38299 0 354100 -330.38373 -330.38373 -0.13616395 -5.8590349 0.78265788 4.6678852 -330.38373 0 354200 -330.38376 -330.38376 -2.1970362 1.1966236 -4.7693009 -3.0184314 -330.38376 0 354300 -330.38376 -330.38376 -0.16843666 -0.13002631 -0.15849304 -0.21679063 -330.38376 0 354400 -330.38376 -330.38376 -0.15642252 -0.20559746 -0.085384414 -0.17828568 -330.38376 0 354500 -330.38376 -330.38376 -0.0045957413 -0.0073952552 -0.0027247949 -0.0036671738 -330.38376 0 354600 -330.38376 -330.38376 -5.6068926e-07 -5.7849329e-08 8.4515439e-07 -2.4693728e-06 -330.38376 0 354700 -330.38376 -330.38376 1.4894599e-07 8.270981e-08 4.3619276e-07 -7.206459e-08 -330.38376 0 354793 -330.38376 -330.38376 -4.7705653e-08 -5.2702839e-08 -5.4464702e-08 -3.5949418e-08 -330.38376 0 Loop time of 0.694707 on 1 procs for 736 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38298638 -330.383760719 -330.383760719 Force two-norm initial, final = 0.394593 1.04866e-10 Force max component initial, final = 0.352112 6.74586e-11 Final line search alpha, max atom move = 1 6.74586e-11 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59196 | 0.59196 | 0.59196 | 0.0 | 85.21 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.75 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 2.53 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.0652 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354793 -330.3526 -330.3526 219.88761 -78.101147 144.05304 593.71093 -330.3526 0 354800 -330.35454 -330.35454 -17.036426 -6.7026902 9.5845422 -53.99113 -330.35454 0 354900 -330.35534 -330.35534 9.9612983 16.222064 1.9130187 11.748812 -330.35534 0 355000 -330.35536 -330.35536 -0.0681635 -0.056942792 -0.10753455 -0.040013154 -330.35536 0 355100 -330.35536 -330.35536 0.017819199 0.07666847 0.042936958 -0.06614783 -330.35536 0 355200 -330.35536 -330.35536 8.3438591e-05 8.5493929e-05 -0.00015669233 0.00032151417 -330.35536 0 355300 -330.35536 -330.35536 8.5830215e-05 0.0037369059 -0.004229652 0.00075023674 -330.35536 0 355400 -330.35536 -330.35536 -1.9116818e-07 4.7790914e-07 -2.7936375e-08 -1.0234773e-06 -330.35536 0 355500 -330.35536 -330.35536 6.8872559e-09 1.9718161e-07 1.4645047e-07 -3.2297032e-07 -330.35536 0 355591 -330.35536 -330.35536 -4.8804327e-09 -4.0304456e-09 -6.8268355e-09 -3.784017e-09 -330.35536 0 Loop time of 0.586881 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352604901 -330.355355204 -330.355355204 Force two-norm initial, final = 0.792813 1.38007e-11 Force max component initial, final = 0.735421 8.45672e-12 Final line search alpha, max atom move = 1 8.45672e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48303 | 0.48303 | 0.48303 | 0.0 | 82.30 Neigh | 0.030153 | 0.030153 | 0.030153 | 0.0 | 5.14 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 3.22 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.12 Other | | 0.05395 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355591 -330.30672 -330.30672 266.4014 -107.11764 163.62853 742.6933 -330.30672 0 355600 -330.30984 -330.30984 -151.00151 -499.93687 -26.763795 73.696148 -330.30984 0 355700 -330.31078 -330.31078 -1.4149704 1.5760466 0.23747857 -6.0584363 -330.31078 0 355800 -330.31079 -330.31079 0.10847479 1.7761221 -0.60183587 -0.84886182 -330.31079 0 355900 -330.31079 -330.31079 -0.12673113 0.057652038 -0.33777672 -0.10006872 -330.31079 0 356000 -330.31079 -330.31079 0.026126602 0.02639009 -0.094717171 0.14670689 -330.31079 0 356100 -330.31079 -330.31079 -0.0021410108 0.016349931 -0.0011981598 -0.021574804 -330.31079 0 356166 -330.31079 -330.31079 -0.0039691263 -0.0068678272 -0.0065755835 0.0015360317 -330.31079 0 Loop time of 0.433301 on 1 procs for 575 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306716469 -330.310794224 -330.310794224 Force two-norm initial, final = 0.988859 2.29599e-05 Force max component initial, final = 0.920103 8.51233e-06 Final line search alpha, max atom move = 1 8.51233e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34994 | 0.34994 | 0.34994 | 0.0 | 80.76 Neigh | 0.028143 | 0.028143 | 0.028143 | 0.0 | 6.50 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 3.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04063 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356166 -330.26411 -330.26411 205.22322 50.253451 4.17037 561.24585 -330.26411 0 356200 -330.26635 -330.26635 -19.061372 -30.207444 -1.2678293 -25.708843 -330.26635 0 356300 -330.26643 -330.26643 0.61694574 2.6171245 2.0536407 -2.819928 -330.26643 0 356400 -330.26643 -330.26643 -0.16822802 -0.09218715 -0.26673799 -0.14575893 -330.26643 0 356500 -330.26643 -330.26643 -0.054968421 -0.19689979 -0.1094452 0.14143973 -330.26643 0 356600 -330.26643 -330.26643 0.11688569 0.10612417 0.11364249 0.13089042 -330.26643 0 356700 -330.26643 -330.26643 -0.0042658279 -0.0038369411 -0.0043600253 -0.0046005175 -330.26643 0 356800 -330.26643 -330.26643 1.4489218e-05 1.6324005e-05 1.107203e-05 1.6071618e-05 -330.26643 0 356900 -330.26643 -330.26643 2.4837932e-07 -5.8667996e-07 1.0470656e-06 2.8475233e-07 -330.26643 0 357000 -330.26643 -330.26643 1.5554939e-09 6.3452766e-09 1.6487191e-09 -3.327514e-09 -330.26643 0 357016 -330.26643 -330.26643 1.6949814e-08 5.1804016e-08 1.9020393e-08 -1.9974967e-08 -330.26643 0 Loop time of 0.862074 on 1 procs for 850 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.264106182 -330.266431943 -330.266431943 Force two-norm initial, final = 0.727601 7.34463e-11 Force max component initial, final = 0.695437 6.42018e-11 Final line search alpha, max atom move = 1 6.42018e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66706 | 0.66706 | 0.66706 | 0.0 | 77.38 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 3.29 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.39 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.1451 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 70 Dangerous builds = 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 : 357016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357016 -330.20307 -330.20307 293.32959 -115.59374 140.6004 854.98211 -330.20307 0 357100 -330.2081 -330.2081 13.956091 20.010594 8.8198784 13.0378 -330.2081 0 357200 -330.20813 -330.20813 0.1712865 1.6395647 -0.60460942 -0.52109576 -330.20813 0 357300 -330.20813 -330.20813 0.058174833 0.075831635 -0.026803537 0.1254964 -330.20813 0 357400 -330.20813 -330.20813 -0.10004139 -0.097255047 -0.10451532 -0.098353804 -330.20813 0 357500 -330.20813 -330.20813 -0.00012731718 -0.00021435076 -0.00010762752 -5.9973249e-05 -330.20813 0 357600 -330.20813 -330.20813 -6.4732903e-06 -7.8343657e-06 -5.102305e-06 -6.4832003e-06 -330.20813 0 357616 -330.20813 -330.20813 9.1885607e-07 9.8054787e-06 -1.108501e-05 4.0360992e-06 -330.20813 0 Loop time of 0.446752 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.20307208 -330.208130149 -330.208130149 Force two-norm initial, final = 1.1255 1.92096e-08 Force max component initial, final = 1.05956 1.37391e-08 Final line search alpha, max atom move = 1 1.37391e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36247 | 0.36247 | 0.36247 | 0.0 | 81.13 Neigh | 0.029319 | 0.029319 | 0.029319 | 0.0 | 6.56 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 3.21 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.12 Other | | 0.03997 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357616 -330.14413 -330.14413 282.82251 -113.26562 134.56566 827.1675 -330.14413 0 357700 -330.14872 -330.14872 -2.9105111 -1.1846756 1.3381451 -8.8850026 -330.14872 0 357800 -330.14874 -330.14874 -0.96883474 -3.863057 -0.39880484 1.3553576 -330.14874 0 357900 -330.14874 -330.14874 -1.7041723 -0.28906462 -2.5067372 -2.3167152 -330.14874 0 358000 -330.14874 -330.14874 -0.0086422958 -0.10300171 0.086603487 -0.0095286698 -330.14874 0 358100 -330.14874 -330.14874 0.0011728357 -0.0079600505 0.0041350231 0.0073435344 -330.14874 0 358200 -330.14874 -330.14874 -0.0086410446 -0.0054100712 -0.0079560096 -0.012557053 -330.14874 0 358300 -330.14874 -330.14874 0.0015164301 0.0022429975 0.0011777703 0.0011285225 -330.14874 0 358400 -330.14874 -330.14874 3.4870888e-05 3.713205e-05 3.108689e-05 3.6393725e-05 -330.14874 0 358492 -330.14874 -330.14874 -5.096538e-08 -2.8488096e-07 2.4265843e-07 -1.106736e-07 -330.14874 0 Loop time of 1.05134 on 1 procs for 876 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 = -330.144131956 -330.148737341 -330.148737341 Force two-norm initial, final = 1.08817 5.04423e-10 Force max component initial, final = 1.02529 3.53268e-10 Final line search alpha, max atom move = 1 3.53268e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82494 | 0.82494 | 0.82494 | 0.0 | 78.47 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 4.55 Comm | 0.041511 | 0.041511 | 0.041511 | 0.0 | 3.95 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.08 Other | | 0.136 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358492 -330.08908 -330.08908 262.89339 -91.725494 123.39757 757.00809 -330.08908 0 358500 -330.09178 -330.09178 193.31912 73.49377 279.02037 227.44321 -330.09178 0 358600 -330.09285 -330.09285 -2.6304021 -5.747927 -1.1102196 -1.0330599 -330.09285 0 358700 -330.09286 -330.09286 -2.21068 -1.2633551 -2.6075143 -2.7611707 -330.09286 0 358800 -330.09286 -330.09286 -0.0083455016 -0.010596058 -0.0046277597 -0.0098126874 -330.09286 0 358900 -330.09286 -330.09286 -4.5287274e-10 4.3781002e-07 -1.5353266e-07 -2.8563597e-07 -330.09286 0 358960 -330.09286 -330.09286 -6.0195481e-08 -4.6929637e-08 -1.052416e-07 -2.8415208e-08 -330.09286 0 Loop time of 0.390979 on 1 procs for 468 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08908088 -330.092857529 -330.092857529 Force two-norm initial, final = 0.993482 1.50959e-10 Force max component initial, final = 0.938517 1.30495e-10 Final line search alpha, max atom move = 1 1.30495e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31149 | 0.31149 | 0.31149 | 0.0 | 79.67 Neigh | 0.037573 | 0.037573 | 0.037573 | 0.0 | 9.61 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 2.83 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.10 Other | | 0.03036 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358960 -330.0411 -330.0411 232.74994 -63.427285 107.19833 654.47877 -330.0411 0 359000 -330.04378 -330.04378 -25.015571 -27.271962 -5.3224497 -42.452303 -330.04378 0 359100 -330.04388 -330.04388 -0.24662636 -0.65958024 -1.1913732 1.1110744 -330.04388 0 359200 -330.04388 -330.04388 -0.34030482 -0.41697584 0.056045483 -0.6599841 -330.04388 0 359300 -330.04388 -330.04388 -0.24539468 -0.55291322 -0.23849337 0.055222563 -330.04388 0 359400 -330.04388 -330.04388 3.1576038e-05 0.0091104628 0.013738947 -0.022754682 -330.04388 0 359500 -330.04388 -330.04388 -0.00096238742 0.0057599381 0.012584444 -0.021231545 -330.04388 0 359600 -330.04388 -330.04388 -0.00066754415 0.0019864893 -0.010423073 0.0064339511 -330.04388 0 359651 -330.04388 -330.04388 -3.6900067e-05 -0.00010793481 -0.0005750694 0.00057230401 -330.04388 0 Loop time of 0.521813 on 1 procs for 691 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041100461 -330.043881434 -330.043881434 Force two-norm initial, final = 0.856445 1.70676e-06 Force max component initial, final = 0.811562 7.13202e-07 Final line search alpha, max atom move = 1 7.13202e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43065 | 0.43065 | 0.43065 | 0.0 | 82.53 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 4.99 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 3.13 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04802 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359651 -330.0021 -330.0021 190.95334 -40.386686 85.205137 528.04158 -330.0021 0 359700 -330.00386 -330.00386 0.81502945 1.7348583 17.070471 -16.360241 -330.00386 0 359800 -330.00389 -330.00389 -0.20726078 0.1622058 -0.42633573 -0.3576524 -330.00389 0 359900 -330.00389 -330.00389 -0.24504384 -0.32197838 -0.13065503 -0.28249813 -330.00389 0 360000 -330.00389 -330.00389 -0.043831982 0.032452897 -0.079643479 -0.084305364 -330.00389 0 360100 -330.00389 -330.00389 0.00049411476 -0.00061762962 0.0039525814 -0.0018526075 -330.00389 0 360200 -330.00389 -330.00389 7.0947644e-05 3.1319095e-05 4.2517051e-05 0.00013900679 -330.00389 0 360292 -330.00389 -330.00389 3.3351798e-07 -1.4300947e-06 -2.6626012e-06 5.0932498e-06 -330.00389 0 Loop time of 0.512763 on 1 procs for 641 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 = -330.002102409 -330.003893386 -330.003893386 Force two-norm initial, final = 0.689151 8.16244e-09 Force max component initial, final = 0.654897 6.31643e-09 Final line search alpha, max atom move = 1 6.31643e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42195 | 0.42195 | 0.42195 | 0.0 | 82.29 Neigh | 0.029375 | 0.029375 | 0.029375 | 0.0 | 5.73 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.12 Other | | 0.04491 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360292 -329.9731 -329.9731 143.69893 -17.611928 60.206339 388.50238 -329.9731 0 360300 -329.97376 -329.97376 61.339997 10.157533 141.95532 31.907138 -329.97376 0 360400 -329.97406 -329.97406 0.73895019 -2.803506 2.4402924 2.5800642 -329.97406 0 360500 -329.97406 -329.97406 -0.44782303 -0.19919736 -1.6294302 0.48515844 -329.97406 0 360600 -329.97406 -329.97406 0.001655312 0.70663058 -0.66121738 -0.040447265 -329.97406 0 360700 -329.97406 -329.97406 0.00036743713 -0.00074447538 0.006815542 -0.0049687553 -329.97406 0 360800 -329.97406 -329.97406 -0.00021095237 9.1037491e-05 -0.00033568716 -0.00038820743 -329.97406 0 360900 -329.97406 -329.97406 -3.0649672e-05 -4.5962151e-05 -7.3323907e-05 2.7337043e-05 -329.97406 0 361000 -329.97406 -329.97406 4.852926e-07 3.8075988e-08 -1.1328974e-06 2.5506992e-06 -329.97406 0 361100 -329.97406 -329.97406 -3.0885129e-09 -1.1699309e-09 -1.0531213e-08 2.4356049e-09 -329.97406 0 361133 -329.97406 -329.97406 1.832416e-08 -1.2063969e-08 3.6393975e-08 3.0642474e-08 -329.97406 0 Loop time of 1.11981 on 1 procs for 841 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9730985 -329.974058999 -329.974058999 Force two-norm initial, final = 0.505236 6.52167e-11 Force max component initial, final = 0.481909 4.51494e-11 Final line search alpha, max atom move = 1 4.51494e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9061 | 0.9061 | 0.9061 | 0.0 | 80.92 Neigh | 0.049602 | 0.049602 | 0.049602 | 0.0 | 4.43 Comm | 0.046771 | 0.046771 | 0.046771 | 0.0 | 4.18 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.08 Other | | 0.1162 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361133 -329.95494 -329.95494 93.527916 3.4117086 35.561547 241.61049 -329.95494 0 361200 -329.9553 -329.9553 -0.83488158 -1.8050809 -1.2418652 0.54230131 -329.9553 0 361300 -329.9553 -329.9553 1.449554 2.4877688 0.1355027 1.7253904 -329.9553 0 361400 -329.9553 -329.9553 0.033019503 0.023604462 0.073390434 0.0020636126 -329.9553 0 361500 -329.9553 -329.9553 0.25628939 0.2353535 0.16659044 0.36692423 -329.9553 0 361600 -329.9553 -329.9553 0.00018656124 0.0023388945 -0.001264836 -0.00051437479 -329.9553 0 361700 -329.9553 -329.9553 1.2331573e-05 1.6152044e-05 5.2181975e-06 1.5624478e-05 -329.9553 0 361732 -329.9553 -329.9553 2.0239369e-06 1.5797221e-06 4.9245208e-07 3.9996367e-06 -329.9553 0 Loop time of 0.642094 on 1 procs for 599 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.954936925 -329.95530485 -329.95530485 Force two-norm initial, final = 0.313186 5.40402e-09 Force max component initial, final = 0.299736 4.96176e-09 Final line search alpha, max atom move = 1 4.96176e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 83.70 Neigh | 0.021639 | 0.021639 | 0.021639 | 0.0 | 3.37 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 2.62 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.11 Other | | 0.06533 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 361732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361732 -329.94831 -329.94831 34.49386 5.100153 11.82034 86.561089 -329.94831 0 361800 -329.94836 -329.94836 -2.0486118 2.7992457 -4.0496577 -4.8954233 -329.94836 0 361900 -329.94836 -329.94836 0.2661306 0.51557258 0.19085537 0.091963839 -329.94836 0 362000 -329.94836 -329.94836 0.25320665 0.45510749 0.10074235 0.20377012 -329.94836 0 362100 -329.94836 -329.94836 0.170014 0.37423683 -0.014028966 0.14983414 -329.94836 0 362200 -329.94836 -329.94836 0.0051213358 0.00061751268 -0.00037134272 0.015117838 -329.94836 0 362300 -329.94836 -329.94836 0.0002729102 0.0010467288 -0.00087407284 0.00064607468 -329.94836 0 362400 -329.94836 -329.94836 0.00014119036 0.00027651947 -0.00031970097 0.00046675258 -329.94836 0 362500 -329.94836 -329.94836 9.2619511e-09 -1.6043601e-08 -4.0635051e-08 8.4464505e-08 -329.94836 0 362548 -329.94836 -329.94836 3.1254962e-08 5.1353588e-08 1.9490697e-08 2.2920602e-08 -329.94836 0 Loop time of 0.848547 on 1 procs for 816 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.948310716 -329.948362623 -329.948362623 Force two-norm initial, final = 0.112275 7.71647e-11 Force max component initial, final = 0.107394 6.37151e-11 Final line search alpha, max atom move = 1 6.37151e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75302 | 0.75302 | 0.75302 | 0.0 | 88.74 Neigh | 0.0092454 | 0.0092454 | 0.0092454 | 0.0 | 1.09 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.37 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.06511 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 362548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362548 -329.95339 -329.95339 -29.651564 -6.0535154 -11.514362 -71.386813 -329.95339 0 362600 -329.95345 -329.95345 2.0779178 3.1074258 1.9703082 1.1560195 -329.95345 0 362700 -329.95345 -329.95345 -0.45884183 -0.83528781 0.25766396 -0.79890163 -329.95345 0 362800 -329.95345 -329.95345 0.014864441 0.070865971 0.014094725 -0.040367372 -329.95345 0 362900 -329.95345 -329.95345 3.7520402e-05 0.00047862234 -0.00025354811 -0.00011251302 -329.95345 0 363000 -329.95345 -329.95345 3.9123113e-07 3.8182748e-07 3.7201473e-07 4.198512e-07 -329.95345 0 363100 -329.95345 -329.95345 -1.6491428e-08 -1.2533242e-08 -2.6309012e-08 -1.063203e-08 -329.95345 0 363111 -329.95345 -329.95345 9.5866456e-09 2.4374687e-08 1.9515674e-09 2.4336819e-09 -329.95345 0 Loop time of 0.533435 on 1 procs for 563 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 = -329.95338802 -329.953447322 -329.953447322 Force two-norm initial, final = 0.0960204 3.1194e-11 Force max component initial, final = 0.0885705 3.02414e-11 Final line search alpha, max atom move = 1 3.02414e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45323 | 0.45323 | 0.45323 | 0.0 | 84.97 Neigh | 0.0064552 | 0.0064552 | 0.0064552 | 0.0 | 1.21 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 2.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.11 Other | | 0.05885 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 363111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363111 -329.9698 -329.9698 -86.867392 -3.1117314 -34.968709 -222.52174 -329.9698 0 363200 -329.97018 -329.97018 -0.94793512 1.2228863 -3.8197441 -0.24694754 -329.97018 0 363300 -329.97018 -329.97018 -0.7335206 -0.19736592 -0.36500681 -1.6381891 -329.97018 0 363400 -329.97018 -329.97018 -0.2120114 -0.07866932 0.27148892 -0.82885379 -329.97018 0 363500 -329.97018 -329.97018 -0.0068298312 -0.0011233423 -0.028603967 0.0092378154 -329.97018 0 363600 -329.97018 -329.97018 0.00087666583 0.0017591196 0.000386837 0.00048404085 -329.97018 0 363700 -329.97018 -329.97018 -1.9058397e-07 6.3099224e-06 7.3980431e-06 -1.4279717e-05 -329.97018 0 363800 -329.97018 -329.97018 1.4333066e-07 5.8242495e-08 2.3339119e-07 1.383583e-07 -329.97018 0 363845 -329.97018 -329.97018 2.5913405e-08 3.0006912e-08 2.6702353e-08 2.1030951e-08 -329.97018 0 Loop time of 0.610478 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969800061 -329.970184253 -329.970184253 Force two-norm initial, final = 0.291284 6.52592e-11 Force max component initial, final = 0.276078 3.72259e-11 Final line search alpha, max atom move = 1 3.72259e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52133 | 0.52133 | 0.52133 | 0.0 | 85.40 Neigh | 0.0084918 | 0.0084918 | 0.0084918 | 0.0 | 1.39 Comm | 0.018297 | 0.018297 | 0.018297 | 0.0 | 3.00 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.13 Other | | 0.06143 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 363845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363845 -329.99684 -329.99684 -136.41329 14.741971 -58.921294 -365.06056 -329.99684 0 363900 -329.99782 -329.99782 3.5444047 -1.093445 14.211138 -2.4844792 -329.99782 0 364000 -329.99782 -329.99782 1.1095224 1.9038729 1.7028961 -0.27820175 -329.99782 0 364100 -329.99783 -329.99783 -0.27086127 0.20120969 -1.0781986 0.064405078 -329.99783 0 364200 -329.99783 -329.99783 -0.00033501437 0.0063228253 0.0030822672 -0.010410136 -329.99783 0 364300 -329.99783 -329.99783 0.00060684019 0.0015275604 0.00024876975 4.4190419e-05 -329.99783 0 364400 -329.99783 -329.99783 -5.6819227e-06 2.2998645e-05 1.8692132e-05 -5.8736544e-05 -329.99783 0 364500 -329.99783 -329.99783 -1.4886483e-06 -1.6038377e-06 -1.3988254e-06 -1.4632819e-06 -329.99783 0 364600 -329.99783 -329.99783 2.7078944e-08 2.5636064e-08 2.069725e-08 3.4903519e-08 -329.99783 0 364677 -329.99783 -329.99783 -1.8363114e-10 -1.4158623e-09 1.0556371e-09 -1.9066828e-10 -329.99783 0 Loop time of 1.11549 on 1 procs for 832 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996842769 -329.99782558 -329.99782558 Force two-norm initial, final = 0.476806 3.84533e-12 Force max component initial, final = 0.452889 1.75622e-12 Final line search alpha, max atom move = 1 1.75622e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93494 | 0.93494 | 0.93494 | 0.0 | 83.81 Neigh | 0.018339 | 0.018339 | 0.018339 | 0.0 | 1.64 Comm | 0.071704 | 0.071704 | 0.071704 | 0.0 | 6.43 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.08945 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 364677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364677 -330.03381 -330.03381 -184.38679 30.489432 -82.40662 -501.24318 -330.03381 0 364700 -330.03552 -330.03552 12.139257 56.063135 -13.193988 -6.451375 -330.03552 0 364800 -330.03564 -330.03564 0.66016108 0.66904002 2.7955188 -1.4840756 -330.03564 0 364900 -330.03564 -330.03564 0.01223087 0.66499288 -0.51699934 -0.11130093 -330.03564 0 365000 -330.03564 -330.03564 0.16518867 -0.034730135 0.24516587 0.28513026 -330.03564 0 365100 -330.03564 -330.03564 -0.0019268467 -0.0023787317 -0.010907527 0.0075057183 -330.03564 0 365200 -330.03564 -330.03564 0.0088485821 0.007064828 0.012049503 0.0074314155 -330.03564 0 365300 -330.03564 -330.03564 7.7352704e-05 0.00042220093 -1.2055549e-05 -0.00017808727 -330.03564 0 365400 -330.03564 -330.03564 -2.4262306e-05 -2.5603284e-05 -2.4465345e-05 -2.2718288e-05 -330.03564 0 365500 -330.03564 -330.03564 8.5922484e-08 7.9578869e-08 1.0278129e-07 7.5407292e-08 -330.03564 0 365529 -330.03564 -330.03564 -4.1215679e-09 -2.2597535e-09 -3.5850735e-09 -6.5198767e-09 -330.03564 0 Loop time of 1.07343 on 1 procs for 852 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 = -330.033813289 -330.035641491 -330.035641491 Force two-norm initial, final = 0.654396 1.48002e-11 Force max component initial, final = 0.621761 8.08801e-12 Final line search alpha, max atom move = 1 8.08801e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85846 | 0.85846 | 0.85846 | 0.0 | 79.97 Neigh | 0.061294 | 0.061294 | 0.061294 | 0.0 | 5.71 Comm | 0.039941 | 0.039941 | 0.039941 | 0.0 | 3.72 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.1126 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365529 -330.07993 -330.07993 -226.81949 46.194427 -101.91356 -624.73933 -330.07993 0 365600 -330.08274 -330.08274 0.28351372 -1.6805555 -1.225095 3.7561916 -330.08274 0 365700 -330.08277 -330.08277 0.15083779 0.57773258 -0.55252799 0.42730878 -330.08277 0 365800 -330.08277 -330.08277 0.2673968 -0.040956151 0.078847821 0.76429872 -330.08277 0 365900 -330.08277 -330.08277 0.33731912 0.30896669 0.26463857 0.43835212 -330.08277 0 366000 -330.08277 -330.08277 0.092606792 0.060304591 0.1131223 0.10439348 -330.08277 0 366100 -330.08277 -330.08277 5.570366e-05 0.00016305642 0.00024220923 -0.00023815467 -330.08277 0 366200 -330.08277 -330.08277 -7.8852223e-08 -6.6661765e-08 4.0563236e-08 -2.1045814e-07 -330.08277 0 366300 -330.08277 -330.08277 1.8950609e-08 1.2039961e-08 3.5327939e-08 9.4839263e-09 -330.08277 0 366396 -330.08277 -330.08277 -3.1387824e-10 -3.6369377e-09 9.773702e-10 1.7179327e-09 -330.08277 0 Loop time of 0.948569 on 1 procs for 867 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.079931118 -330.082772317 -330.082772317 Force two-norm initial, final = 0.815125 7.68286e-12 Force max component initial, final = 0.774826 4.50925e-12 Final line search alpha, max atom move = 1 4.50925e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79543 | 0.79543 | 0.79543 | 0.0 | 83.86 Neigh | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.80 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 4.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.10 Other | | 0.0824 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366396 -330.13361 -330.13361 -256.06952 68.862545 -115.15058 -721.92052 -330.13361 0 366400 -330.13473 -330.13473 -562.6921 -1092.8611 -448.68355 -146.53168 -330.13473 0 366500 -330.13743 -330.13743 13.144296 12.719726 19.452905 7.2602562 -330.13743 0 366600 -330.13745 -330.13745 0.28462454 0.28789966 0.30527532 0.26069864 -330.13745 0 366700 -330.13745 -330.13745 -0.43964353 -0.64124269 -0.040959602 -0.63672829 -330.13745 0 366800 -330.13745 -330.13745 -0.062103883 0.080505478 -0.22922547 -0.037591656 -330.13745 0 366900 -330.13745 -330.13745 -0.021560958 -0.033779943 -0.011251908 -0.019651024 -330.13745 0 Loop time of 0.453167 on 1 procs for 504 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 = -330.133607118 -330.137452335 -330.137452335 Force two-norm initial, final = 0.942331 5.05023e-05 Force max component initial, final = 0.895177 4.18704e-05 Final line search alpha, max atom move = 1 4.18704e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3622 | 0.3622 | 0.3622 | 0.0 | 79.93 Neigh | 0.03229 | 0.03229 | 0.03229 | 0.0 | 7.13 Comm | 0.01419 | 0.01419 | 0.01419 | 0.0 | 3.13 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.11 Other | | 0.04392 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366900 -330.1919 -330.1919 -271.09945 88.845695 -123.37047 -778.77358 -330.1919 0 367000 -330.19648 -330.19648 -5.8656756 -2.686423 -17.67445 2.7638461 -330.19648 0 367100 -330.19651 -330.19651 -0.28894974 -0.12550499 -0.59908074 -0.14226349 -330.19651 0 367200 -330.19651 -330.19651 -0.51470926 0.36682572 -0.56675327 -1.3442002 -330.19651 0 367300 -330.19651 -330.19651 -0.0058243113 -0.27633716 0.78858799 -0.52972377 -330.19651 0 367400 -330.19651 -330.19651 0.14369261 -0.011666529 0.20259521 0.24014915 -330.19651 0 367500 -330.19651 -330.19651 0.006428943 0.0071443627 0.0043719896 0.0077704766 -330.19651 0 367600 -330.19651 -330.19651 0.00014563995 0.00024175115 0.0002739787 -7.8809997e-05 -330.19651 0 367700 -330.19651 -330.19651 -8.3463006e-08 -4.2063256e-08 -1.1764134e-07 -9.0684427e-08 -330.19651 0 367776 -330.19651 -330.19651 -2.1792566e-08 -1.3147875e-08 -2.8689681e-08 -2.3540142e-08 -330.19651 0 Loop time of 0.77225 on 1 procs for 876 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191898756 -330.196511752 -330.196511752 Force two-norm initial, final = 1.01823 5.21447e-11 Force max component initial, final = 0.965463 3.55608e-11 Final line search alpha, max atom move = 1 3.55608e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64375 | 0.64375 | 0.64375 | 0.0 | 83.36 Neigh | 0.030896 | 0.030896 | 0.030896 | 0.0 | 4.00 Comm | 0.024228 | 0.024228 | 0.024228 | 0.0 | 3.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.12 Other | | 0.07233 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367776 -330.25036 -330.25036 -270.43133 96.77685 -126.82617 -781.24465 -330.25036 0 367800 -330.25494 -330.25494 -6.2306481 -3.8045986 1.5655185 -16.452864 -330.25494 0 367900 -330.25522 -330.25522 3.0902497 4.6546042 5.1121484 -0.49600364 -330.25522 0 368000 -330.25524 -330.25524 -7.8839256 -7.8289106 -6.3737578 -9.4491084 -330.25524 0 368100 -330.25524 -330.25524 -0.0031831414 0.024490719 -0.083532002 0.049491859 -330.25524 0 368200 -330.25524 -330.25524 -0.0069124109 -0.021298461 0.0092238601 -0.008662632 -330.25524 0 368300 -330.25524 -330.25524 -0.00012279135 -0.00046042267 0.00019379839 -0.00010174978 -330.25524 0 368400 -330.25524 -330.25524 -1.3052072e-06 -1.2272908e-06 -1.22607e-06 -1.4622607e-06 -330.25524 0 368500 -330.25524 -330.25524 -8.8519575e-08 -1.1286579e-07 -1.3655558e-07 -1.6137355e-08 -330.25524 0 368600 -330.25524 -330.25524 6.8931571e-09 6.3568158e-09 3.2167712e-09 1.1105884e-08 -330.25524 0 368652 -330.25524 -330.25524 1.9437588e-09 2.9340666e-09 1.2860634e-09 1.6111462e-09 -330.25524 0 Loop time of 1.19522 on 1 procs for 876 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.250355543 -330.255239635 -330.255239635 Force two-norm initial, final = 1.02395 4.73463e-12 Force max component initial, final = 0.968306 3.63479e-12 Final line search alpha, max atom move = 1 3.63479e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9546 | 0.9546 | 0.9546 | 0.0 | 79.87 Neigh | 0.047144 | 0.047144 | 0.047144 | 0.0 | 3.94 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 1.96 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.12 Other | | 0.1684 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368652 -330.30291 -330.30291 -248.73522 92.623997 -122.6484 -716.18127 -330.30291 0 368700 -330.30722 -330.30722 -7.097434 2.7548932 -0.40124378 -23.645952 -330.30722 0 368800 -330.30731 -330.30731 0.87650316 1.2814413 0.66965319 0.67841496 -330.30731 0 368900 -330.30732 -330.30732 -0.2482569 0.20560784 -0.74034559 -0.21003297 -330.30732 0 369000 -330.30732 -330.30732 0.0020053324 -0.014414628 0.0096321202 0.010798505 -330.30732 0 369100 -330.30732 -330.30732 -3.3685326e-05 -0.00042325937 0.00050212792 -0.00017992453 -330.30732 0 369200 -330.30732 -330.30732 -2.6987609e-05 -0.00041461283 -0.00022879356 0.00056244357 -330.30732 0 369242 -330.30732 -330.30732 -8.3578318e-07 -4.7896356e-06 -2.5955037e-06 4.8777898e-06 -330.30732 0 Loop time of 0.721587 on 1 procs for 590 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 = -330.302909234 -330.307323287 -330.307323287 Force two-norm initial, final = 0.941731 2.24509e-08 Force max component initial, final = 0.887465 6.27873e-09 Final line search alpha, max atom move = 1 6.27873e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61257 | 0.61257 | 0.61257 | 0.0 | 84.89 Neigh | 0.035407 | 0.035407 | 0.035407 | 0.0 | 4.91 Comm | 0.014624 | 0.014624 | 0.014624 | 0.0 | 2.03 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.07 Other | | 0.05835 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369242 -330.34211 -330.34211 -196.85817 81.454152 -106.39885 -565.6298 -330.34211 0 369300 -330.3451 -330.3451 -0.84087054 -0.90796306 0.67924585 -2.2938944 -330.3451 0 369400 -330.34517 -330.34517 -1.004497 -2.6121081 -2.6381733 2.2367905 -330.34517 0 369500 -330.34517 -330.34517 0.089590339 0.14223599 -0.32315787 0.4496929 -330.34517 0 369600 -330.34517 -330.34517 -0.023012967 -0.0376148 -0.043255095 0.011830993 -330.34517 0 369625 -330.34517 -330.34517 0.0013914769 0.0020077092 0.00028256334 0.0018841582 -330.34517 0 Loop time of 0.347491 on 1 procs for 383 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 = -330.342111905 -330.345174321 -330.345174321 Force two-norm initial, final = 0.748339 1.48906e-05 Force max component initial, final = 0.700763 3.60003e-06 Final line search alpha, max atom move = 1 3.60003e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28193 | 0.28193 | 0.28193 | 0.0 | 81.13 Neigh | 0.028503 | 0.028503 | 0.028503 | 0.0 | 8.20 Comm | 0.010209 | 0.010209 | 0.010209 | 0.0 | 2.94 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.10 Other | | 0.02643 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369625 -330.36031 -330.36031 -99.728435 73.442934 -73.66836 -298.95988 -330.36031 0 369700 -330.36138 -330.36138 -1.3041724 -6.7901951 10.728003 -7.8503253 -330.36138 0 369800 -330.36139 -330.36139 -1.0435207 -4.1928221 2.1436786 -1.0814185 -330.36139 0 369900 -330.36139 -330.36139 -0.050521416 1.0764837 -1.2901904 0.062142488 -330.36139 0 370000 -330.36139 -330.36139 -0.1747516 0.10781716 -0.50873811 -0.12333385 -330.36139 0 370100 -330.36139 -330.36139 0.0018995986 0.00076014711 0.0013165711 0.0036220775 -330.36139 0 370110 -330.36139 -330.36139 -0.0028516089 -0.0020857613 -0.0026602733 -0.003808792 -330.36139 0 Loop time of 0.381633 on 1 procs for 485 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360314042 -330.361391242 -330.361391242 Force two-norm initial, final = 0.408758 8.21588e-06 Force max component initial, final = 0.37032 4.71847e-06 Final line search alpha, max atom move = 1 4.71847e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31673 | 0.31673 | 0.31673 | 0.0 | 82.99 Neigh | 0.017044 | 0.017044 | 0.017044 | 0.0 | 4.47 Comm | 0.011775 | 0.011775 | 0.011775 | 0.0 | 3.09 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.03553 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 370110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370110 -330.35158 -330.35158 83.274159 101.882 -23.083986 171.02447 -330.35158 0 370200 -330.35207 -330.35207 4.158631 11.822885 -2.8139831 3.4669913 -330.35207 0 370300 -330.35207 -330.35207 0.95542583 -0.32993904 0.095812169 3.1004043 -330.35207 0 370400 -330.35207 -330.35207 0.52915331 -0.14892794 1.2437268 0.49266103 -330.35207 0 370500 -330.35208 -330.35208 -0.3605768 -2.4430762 3.6777591 -2.3164133 -330.35208 0 370600 -330.35208 -330.35208 0.66823454 0.52622462 -0.014734514 1.4932135 -330.35208 0 370700 -330.35208 -330.35208 0.26756972 0.43220645 0.44597903 -0.07547633 -330.35208 0 370800 -330.35208 -330.35208 0.73357033 0.90738861 -0.21089729 1.5042197 -330.35208 0 370900 -330.35208 -330.35208 0.0069045591 0.023372225 0.010231243 -0.012889791 -330.35208 0 371000 -330.35208 -330.35208 1.5374709e-05 0.0012944841 -0.001416835 0.000168475 -330.35208 0 371100 -330.35208 -330.35208 1.6670975e-07 -4.463824e-06 -2.3330844e-06 7.2970377e-06 -330.35208 0 371200 -330.35208 -330.35208 2.5128701e-07 4.0689983e-07 5.1073387e-07 -1.6377267e-07 -330.35208 0 371296 -330.35208 -330.35208 -2.2464512e-09 -5.640165e-09 -4.5613562e-09 3.4621675e-09 -330.35208 0 Loop time of 1.23044 on 1 procs for 1186 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351578094 -330.352077024 -330.352077024 Force two-norm initial, final = 0.262442 1.9002e-11 Force max component initial, final = 0.211826 6.98586e-12 Final line search alpha, max atom move = 1 6.98586e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 86.08 Neigh | 0.014358 | 0.014358 | 0.014358 | 0.0 | 1.17 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 3.19 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.09 Other | | 0.1163 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 371296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371296 -330.31409 -330.31409 279.45509 123.26947 22.598529 692.49726 -330.31409 0 371300 -330.31505 -330.31505 -183.87679 -540.38645 -480.85291 469.609 -330.31505 0 371400 -330.31775 -330.31775 -0.80207726 0.15867718 -2.5120682 -0.052840799 -330.31775 0 371500 -330.31776 -330.31776 0.1613974 1.5828066 -0.78550757 -0.31310682 -330.31776 0 371600 -330.31776 -330.31776 1.1859085 0.93361287 2.1253172 0.49879527 -330.31776 0 371700 -330.31776 -330.31776 0.025737351 0.14260528 -0.10182016 0.036426934 -330.31776 0 371726 -330.31776 -330.31776 0.0065377081 0.012430816 0.0044746517 0.0027076569 -330.31776 0 Loop time of 0.455559 on 1 procs for 430 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314089021 -330.317760041 -330.317760041 Force two-norm initial, final = 0.905975 2.75268e-05 Force max component initial, final = 0.857769 1.54022e-05 Final line search alpha, max atom move = 1 1.54022e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36924 | 0.36924 | 0.36924 | 0.0 | 81.05 Neigh | 0.026078 | 0.026078 | 0.026078 | 0.0 | 5.72 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 5.44 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.10 Other | | 0.03489 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371726 -330.25658 -330.25658 358.26741 69.266296 44.099349 961.43659 -330.25658 0 371800 -330.26302 -330.26302 -4.9482127 -15.540961 -2.5043584 3.2006812 -330.26302 0 371900 -330.26311 -330.26311 0.4882328 0.53465755 0.44329014 0.4867507 -330.26311 0 372000 -330.26311 -330.26311 -0.10302162 -0.017231247 -0.16191855 -0.12991507 -330.26311 0 372100 -330.26311 -330.26311 0.0078246922 0.0038736775 0.068512463 -0.048912064 -330.26311 0 372200 -330.26311 -330.26311 0.00024611937 -0.005525171 -0.0027657119 0.009029241 -330.26311 0 372300 -330.26311 -330.26311 2.6107305e-05 0.00015768161 0.00018148797 -0.00026084767 -330.26311 0 372400 -330.26311 -330.26311 -1.3860242e-07 -3.6669108e-07 -4.4331345e-07 3.9419728e-07 -330.26311 0 372500 -330.26311 -330.26311 6.318988e-08 1.0601829e-09 9.5594644e-08 9.2914813e-08 -330.26311 0 372600 -330.26311 -330.26311 -3.4291728e-09 -2.026461e-08 -1.8301518e-08 2.827861e-08 -330.26311 0 372650 -330.26311 -330.26311 5.317268e-09 6.0293088e-09 4.3521469e-09 5.5703485e-09 -330.26311 0 Loop time of 0.940879 on 1 procs for 924 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 = -330.256581189 -330.26311232 -330.26311232 Force two-norm initial, final = 1.24307 1.43498e-11 Force max component initial, final = 1.19114 7.47317e-12 Final line search alpha, max atom move = 1 7.47317e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78551 | 0.78551 | 0.78551 | 0.0 | 83.49 Neigh | 0.038517 | 0.038517 | 0.038517 | 0.0 | 4.09 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.63 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.04 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.10 Other | | 0.0907 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372650 -330.1873 -330.1873 379.44112 1.4161758 53.042742 1083.8644 -330.1873 0 372700 -330.195 -330.195 1.5966231 -4.4613783 5.9250717 3.3261759 -330.195 0 372800 -330.19525 -330.19525 -2.0480149 1.2444115 -3.5953464 -3.7931098 -330.19525 0 372900 -330.19525 -330.19525 -1.1586384 -0.26192808 -3.2062074 -0.0077797858 -330.19525 0 373000 -330.19525 -330.19525 -0.28430437 -0.21691339 -0.032657734 -0.60334197 -330.19525 0 373100 -330.19525 -330.19525 0.017095626 -0.04685609 0.045168278 0.05297469 -330.19525 0 373200 -330.19525 -330.19525 0.039006471 0.091585513 0.059143497 -0.033709598 -330.19525 0 373203 -330.19525 -330.19525 -0.0099410402 -0.042380879 -0.026038132 0.038595891 -330.19525 0 Loop time of 0.682534 on 1 procs for 553 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.187298665 -330.195251865 -330.195251865 Force two-norm initial, final = 1.39808 8.78085e-05 Force max component initial, final = 1.34316 5.25469e-05 Final line search alpha, max atom move = 1 5.25469e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.561 | 0.561 | 0.561 | 0.0 | 82.19 Neigh | 0.031225 | 0.031225 | 0.031225 | 0.0 | 4.57 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 3.76 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.06395 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373203 -330.11292 -330.11292 375.92635 -49.214821 57.194227 1119.7996 -330.11292 0 373300 -330.12111 -330.12111 5.0612753 -12.033202 10.268892 16.948136 -330.12111 0 373400 -330.12112 -330.12112 1.2083511 1.9117264 0.22191649 1.4914104 -330.12112 0 373500 -330.12112 -330.12112 0.83934545 1.9914641 0.37911353 0.14745873 -330.12112 0 373600 -330.12112 -330.12112 0.31860375 0.29727062 0.44288443 0.2156562 -330.12112 0 373700 -330.12112 -330.12112 0.0010514849 -0.0022102734 0.0086315148 -0.0032667868 -330.12112 0 373800 -330.12112 -330.12112 6.0564761e-05 8.7864966e-05 0.0005005113 -0.00040668198 -330.12112 0 373900 -330.12112 -330.12112 1.0159789e-05 9.6287202e-06 1.1132438e-05 9.7182084e-06 -330.12112 0 374000 -330.12112 -330.12112 -3.0946674e-10 -8.1621196e-09 4.8991365e-09 2.3345829e-09 -330.12112 0 374021 -330.12112 -330.12112 -8.2610836e-08 -5.0621815e-08 -1.1480381e-07 -8.2406881e-08 -330.12112 0 Loop time of 0.946063 on 1 procs for 818 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 = -330.112921073 -330.121122618 -330.121122618 Force two-norm initial, final = 1.44517 1.87619e-10 Force max component initial, final = 1.38806 1.42341e-10 Final line search alpha, max atom move = 1 1.42341e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77565 | 0.77565 | 0.77565 | 0.0 | 81.99 Neigh | 0.034316 | 0.034316 | 0.034316 | 0.0 | 3.63 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 2.39 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.1124 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374021 -330.03901 -330.03901 362.94515 -71.382212 61.177048 1099.0406 -330.03901 0 374100 -330.04657 -330.04657 9.1054828 7.643999 3.2478166 16.424633 -330.04657 0 374200 -330.04667 -330.04667 -0.23137594 -0.6516435 -1.5465018 1.5040175 -330.04667 0 374300 -330.04667 -330.04667 0.31493612 -0.2753455 0.73967681 0.48047704 -330.04667 0 374400 -330.04667 -330.04667 0.1815341 -1.7490869 1.8740339 0.41965528 -330.04667 0 374500 -330.04667 -330.04667 0.0063781591 -0.054747383 0.0071432065 0.066738654 -330.04667 0 374600 -330.04667 -330.04667 -0.13463708 -0.13833727 -0.24096967 -0.024604308 -330.04667 0 374700 -330.04667 -330.04667 0.00015479077 -0.0037315474 0.010523849 -0.0063279292 -330.04667 0 374711 -330.04667 -330.04667 -0.00075951075 -0.004047134 -0.0043577303 0.0061263321 -330.04667 0 Loop time of 0.602416 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.039012409 -330.046666608 -330.046666608 Force two-norm initial, final = 1.41907 1.94645e-05 Force max component initial, final = 1.3627 7.59442e-06 Final line search alpha, max atom move = 1 7.59442e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4906 | 0.4906 | 0.4906 | 0.0 | 81.44 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 5.73 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 3.18 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.12 Other | | 0.05727 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374711 -329.97001 -329.97001 344.30432 -68.120077 65.530835 1035.5022 -329.97001 0 374800 -329.97658 -329.97658 3.5646314 5.3292835 2.2275441 3.1370665 -329.97658 0 374900 -329.97661 -329.97661 -2.0880862 -4.3297988 3.5662407 -5.5007006 -329.97661 0 375000 -329.97662 -329.97662 -0.31080685 -0.3515672 -0.21728295 -0.36357039 -329.97662 0 375100 -329.97662 -329.97662 0.0076472635 0.0068522515 0.0092692334 0.0068203055 -329.97662 0 375200 -329.97662 -329.97662 -0.00092874382 -0.0012301599 -0.000592686 -0.00096338555 -329.97662 0 375300 -329.97662 -329.97662 -3.8772577e-05 -2.614468e-05 -3.4990881e-05 -5.5182171e-05 -329.97662 0 375400 -329.97662 -329.97662 -1.3539688e-08 2.4232626e-09 -4.321307e-08 1.7074218e-10 -329.97662 0 375500 -329.97662 -329.97662 -1.3656494e-09 -1.4619247e-09 3.8564935e-10 -3.0206729e-09 -329.97662 0 375527 -329.97662 -329.97662 -2.3056571e-10 -1.553717e-10 5.0997803e-10 -1.0463035e-09 -329.97662 0 Loop time of 0.92494 on 1 procs for 816 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.970008167 -329.976616099 -329.976616099 Force two-norm initial, final = 1.33644 1.98175e-12 Force max component initial, final = 1.28426 1.29744e-12 Final line search alpha, max atom move = 1 1.29744e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74576 | 0.74576 | 0.74576 | 0.0 | 80.63 Neigh | 0.041819 | 0.041819 | 0.041819 | 0.0 | 4.52 Comm | 0.035503 | 0.035503 | 0.035503 | 0.0 | 3.84 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.10 Other | | 0.1008 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375527 -329.90902 -329.90902 315.23827 -56.019346 66.836762 934.89738 -329.90902 0 375600 -329.91418 -329.91418 3.4982771 1.4297232 -11.05246 20.117568 -329.91418 0 375700 -329.91428 -329.91428 -0.11233322 -0.80325146 -0.44628503 0.91253684 -329.91428 0 375800 -329.91428 -329.91428 -0.12151618 -0.030617809 -0.34524639 0.011315651 -329.91428 0 375900 -329.91428 -329.91428 -0.069585646 -0.22940831 -0.022610971 0.043262342 -329.91428 0 376000 -329.91428 -329.91428 -0.015642841 0.0033555921 -0.026900738 -0.023383377 -329.91428 0 376100 -329.91428 -329.91428 -0.003977368 -0.0020738386 -0.0061244681 -0.0037337972 -329.91428 0 376200 -329.91428 -329.91428 -0.00070489565 -0.00034052945 -0.0010998839 -0.00067427361 -329.91428 0 376300 -329.91428 -329.91428 -2.6144056e-07 -2.6016003e-07 -2.5913661e-07 -2.6502504e-07 -329.91428 0 376400 -329.91428 -329.91428 2.8912187e-08 7.8784363e-09 3.3234967e-08 4.5623158e-08 -329.91428 0 376467 -329.91428 -329.91428 -3.5221123e-09 -6.4185127e-09 -2.8554956e-09 -1.2923286e-09 -329.91428 0 Loop time of 0.844505 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.909019016 -329.914283946 -329.914283946 Force two-norm initial, final = 1.20578 9.83331e-12 Force max component initial, final = 1.1598 7.96583e-12 Final line search alpha, max atom move = 1 7.96583e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69657 | 0.69657 | 0.69657 | 0.0 | 82.48 Neigh | 0.037246 | 0.037246 | 0.037246 | 0.0 | 4.41 Comm | 0.026534 | 0.026534 | 0.026534 | 0.0 | 3.14 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.13 Other | | 0.08288 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376467 -329.85755 -329.85755 270.645 -52.017055 61.202752 802.74929 -329.85755 0 376500 -329.86118 -329.86118 88.649431 99.943347 51.757889 114.24706 -329.86118 0 376600 -329.86137 -329.86137 0.87623238 -1.2307479 4.055688 -0.19624296 -329.86137 0 376700 -329.86137 -329.86137 -0.15301016 -0.44439533 0.039858175 -0.05449332 -329.86137 0 376800 -329.86137 -329.86137 -0.035977184 -0.080404822 -0.044915949 0.017389218 -329.86137 0 376900 -329.86137 -329.86137 -0.0013654329 -0.060803845 0.012856102 0.043851444 -329.86137 0 377000 -329.86137 -329.86137 -0.0069103321 -0.0078692152 -0.0033015002 -0.0095602811 -329.86137 0 377100 -329.86137 -329.86137 0.00014253441 0.00030063848 0.00060437627 -0.00047741151 -329.86137 0 377200 -329.86137 -329.86137 2.0031147e-05 1.1245233e-05 2.9598561e-05 1.9249649e-05 -329.86137 0 377300 -329.86137 -329.86137 3.7473224e-09 3.2387786e-09 4.1756144e-09 3.8275743e-09 -329.86137 0 377322 -329.86137 -329.86137 -3.486243e-10 5.5405874e-09 -1.0772694e-08 4.1862338e-09 -329.86137 0 Loop time of 0.919333 on 1 procs for 855 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 = -329.857551248 -329.86136675 -329.86136675 Force two-norm initial, final = 1.0352 1.60522e-11 Force max component initial, final = 0.996117 1.33704e-11 Final line search alpha, max atom move = 1 1.33704e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74229 | 0.74229 | 0.74229 | 0.0 | 80.74 Neigh | 0.0262 | 0.0262 | 0.0262 | 0.0 | 2.85 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 2.44 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.1273 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377322 -329.81586 -329.81586 216.99602 -49.928958 50.202666 650.71437 -329.81586 0 377400 -329.81831 -329.81831 -5.5331075 -3.0561525 -6.0675987 -7.4755711 -329.81831 0 377500 -329.81834 -329.81834 1.4423476 1.0706201 1.6163712 1.6400516 -329.81834 0 377600 -329.81834 -329.81834 -0.52721619 -1.1180078 -0.5900823 0.12644155 -329.81834 0 377700 -329.81834 -329.81834 -0.28818429 -0.44748132 -0.19787082 -0.21920072 -329.81834 0 377800 -329.81834 -329.81834 0.023785289 -0.018994997 0.036441072 0.053909793 -329.81834 0 377900 -329.81834 -329.81834 -0.00040538068 0.00015888332 0.0011583273 -0.0025333526 -329.81834 0 378000 -329.81834 -329.81834 1.850445e-06 -3.3448423e-05 -2.5609628e-05 6.4609386e-05 -329.81834 0 378100 -329.81834 -329.81834 -2.1464208e-08 -1.8862554e-07 -2.7663211e-07 4.0086503e-07 -329.81834 0 378163 -329.81834 -329.81834 -2.0142243e-09 -6.1766951e-10 -2.6233864e-09 -2.8016169e-09 -329.81834 0 Loop time of 0.705798 on 1 procs for 841 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815857846 -329.818337756 -329.818337756 Force two-norm initial, final = 0.839347 6.8999e-12 Force max component initial, final = 0.807642 3.47697e-12 Final line search alpha, max atom move = 1 3.47697e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58484 | 0.58484 | 0.58484 | 0.0 | 82.86 Neigh | 0.029925 | 0.029925 | 0.029925 | 0.0 | 4.24 Comm | 0.022181 | 0.022181 | 0.022181 | 0.0 | 3.14 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.13 Other | | 0.0678 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378163 -329.78397 -329.78397 165.7217 -32.341701 37.816583 491.69022 -329.78397 0 378200 -329.78532 -329.78532 60.219013 42.982901 94.23916 43.434979 -329.78532 0 378300 -329.78539 -329.78539 0.48059937 0.61404196 0.85406178 -0.02630564 -329.78539 0 378400 -329.78539 -329.78539 0.17921737 0.18499032 0.22873183 0.12392997 -329.78539 0 378500 -329.78539 -329.78539 0.017997805 0.013688469 0.07149257 -0.031187623 -329.78539 0 378600 -329.78539 -329.78539 1.3107031e-05 -0.00021938225 0.0001142338 0.00014446954 -329.78539 0 378700 -329.78539 -329.78539 0.0001277548 0.00015946442 0.00013066335 9.3136622e-05 -329.78539 0 378800 -329.78539 -329.78539 -7.2177984e-07 -8.55108e-07 -5.893247e-07 -7.2090683e-07 -329.78539 0 378893 -329.78539 -329.78539 -5.0377506e-09 4.2754891e-09 -7.7463228e-10 -1.8614109e-08 -329.78539 0 Loop time of 0.746523 on 1 procs for 730 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 = -329.783974935 -329.785386095 -329.785386095 Force two-norm initial, final = 0.6335 2.47701e-11 Force max component initial, final = 0.610379 2.31061e-11 Final line search alpha, max atom move = 1 2.31061e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63879 | 0.63879 | 0.63879 | 0.0 | 85.57 Neigh | 0.026376 | 0.026376 | 0.026376 | 0.0 | 3.53 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 2.64 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.06077 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 64 Dangerous builds = 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 : 378893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378893 -329.7624 -329.7624 117.69929 -2.4751829 25.480253 330.09279 -329.7624 0 378900 -329.76283 -329.76283 -18.010658 -8.4095245 -14.461498 -31.160952 -329.76283 0 379000 -329.76304 -329.76304 -3.0959104 -1.39813 -4.5621942 -3.327407 -329.76304 0 379100 -329.76304 -329.76304 -0.18440854 0.18122051 -0.44534967 -0.28909647 -329.76304 0 379200 -329.76304 -329.76304 -0.2508911 -0.68218735 -0.0055220118 -0.064963952 -329.76304 0 379300 -329.76304 -329.76304 -0.13336989 -0.57940996 -0.17044165 0.34974194 -329.76304 0 379400 -329.76304 -329.76304 -0.08706425 -0.099029155 -0.061770608 -0.10039299 -329.76304 0 379500 -329.76304 -329.76304 -0.0013591178 -0.01872635 0.00050458375 0.014144413 -329.76304 0 379600 -329.76304 -329.76304 0.0011337024 0.024730335 -0.045627189 0.024297961 -329.76304 0 379700 -329.76304 -329.76304 6.0741081e-05 -0.0015523397 0.0013401108 0.00039445222 -329.76304 0 379710 -329.76304 -329.76304 0.00010373508 0.0028885019 -0.0011088943 -0.0014684023 -329.76304 0 Loop time of 0.90714 on 1 procs for 817 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.762403544 -329.763044794 -329.763044794 Force two-norm initial, final = 0.424409 4.32717e-06 Force max component initial, final = 0.409833 3.58671e-06 Final line search alpha, max atom move = 1 3.58671e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75333 | 0.75333 | 0.75333 | 0.0 | 83.04 Neigh | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.75 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 2.36 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.1064 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379710 -329.75189 -329.75189 62.574196 12.480847 12.91226 162.32948 -329.75189 0 379800 -329.75206 -329.75206 4.0710676 3.0270365 5.4521765 3.7339897 -329.75206 0 379900 -329.75206 -329.75206 0.088947331 -0.80970142 1.2500674 -0.17352398 -329.75206 0 380000 -329.75206 -329.75206 -0.067952341 -0.17406495 -0.24166775 0.21187568 -329.75206 0 380100 -329.75206 -329.75206 0.00102062 -0.021012408 -0.047114944 0.071189212 -329.75206 0 380200 -329.75206 -329.75206 -3.7406274e-05 9.241071e-05 -0.0029243796 0.0027197501 -329.75206 0 380247 -329.75206 -329.75206 2.8195784e-06 3.3616321e-05 1.1567346e-05 -3.6724931e-05 -329.75206 0 Loop time of 0.448257 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.751892568 -329.752056858 -329.752056858 Force two-norm initial, final = 0.209559 1.24946e-07 Force max component initial, final = 0.201564 4.56011e-08 Final line search alpha, max atom move = 1 4.56011e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37667 | 0.37667 | 0.37667 | 0.0 | 84.03 Neigh | 0.012433 | 0.012433 | 0.012433 | 0.0 | 2.77 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.13 Other | | 0.04453 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 380247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380247 -329.75283 -329.75283 -3.8805195 -0.48051159 -0.10709674 -11.05395 -329.75283 0 380300 -329.75284 -329.75284 0.2214942 -0.85533363 2.0076727 -0.48785644 -329.75284 0 380400 -329.75284 -329.75284 -0.19873848 -0.46486207 -0.41836335 0.28700998 -329.75284 0 380500 -329.75284 -329.75284 -0.093932772 -0.10933549 0.14705696 -0.31951979 -329.75284 0 380600 -329.75284 -329.75284 0.15222686 0.054526934 1.7147319 -1.3125783 -329.75284 0 380700 -329.75284 -329.75284 -0.0044809498 -0.027402128 0.017011131 -0.0030518531 -329.75284 0 380800 -329.75284 -329.75284 -0.0064414924 -0.011994953 -0.0018575239 -0.0054719998 -329.75284 0 380819 -329.75284 -329.75284 0.00046040546 6.1626593e-05 0.00067895635 0.00064063344 -329.75284 0 Loop time of 0.553829 on 1 procs for 572 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752828592 -329.752844301 -329.752844301 Force two-norm initial, final = 0.0215072 2.52098e-06 Force max component initial, final = 0.0137264 8.43102e-07 Final line search alpha, max atom move = 1 8.43102e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48487 | 0.48487 | 0.48487 | 0.0 | 87.55 Neigh | 0.0055852 | 0.0055852 | 0.0055852 | 0.0 | 1.01 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 2.61 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.04816 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 380819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380819 -329.76508 -329.76508 -66.95003 -10.354878 -12.660703 -177.83451 -329.76508 0 380900 -329.76529 -329.76529 -0.38838456 -0.26596524 -0.45033043 -0.448858 -329.76529 0 381000 -329.76529 -329.76529 0.69272857 0.48265375 0.81255903 0.78297292 -329.76529 0 381100 -329.76529 -329.76529 -0.21457043 -0.55220526 -0.14572548 0.054219443 -329.76529 0 381200 -329.76529 -329.76529 -0.14192947 -0.031360145 -1.1513146 0.75688634 -329.76529 0 381300 -329.76529 -329.76529 -0.036027753 -0.051263555 0.039022824 -0.095842527 -329.76529 0 381336 -329.76529 -329.76529 -0.01371439 -0.03327354 0.015887817 -0.023757447 -329.76529 0 Loop time of 0.432792 on 1 procs for 517 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 = -329.765075631 -329.765291469 -329.765291469 Force two-norm initial, final = 0.229974 5.52109e-05 Force max component initial, final = 0.220828 4.13155e-05 Final line search alpha, max atom move = 1 4.13155e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3567 | 0.3567 | 0.3567 | 0.0 | 82.42 Neigh | 0.020076 | 0.020076 | 0.020076 | 0.0 | 4.64 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 3.17 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.04168 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 381336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381336 -329.78807 -329.78807 -115.66811 6.9754835 -24.075182 -329.90462 -329.78807 0 381400 -329.78876 -329.78876 -1.311434 -18.506971 23.767684 -9.195015 -329.78876 0 381500 -329.78878 -329.78878 0.1931534 0.41034392 1.1852558 -1.0161395 -329.78878 0 381600 -329.78878 -329.78878 0.19830045 0.71249672 0.16296532 -0.28056069 -329.78878 0 381700 -329.78878 -329.78878 -0.049773727 -0.7723352 0.26801548 0.35499853 -329.78878 0 381800 -329.78878 -329.78878 -0.0042499355 -0.0015416607 -0.004658611 -0.0065495349 -329.78878 0 381900 -329.78878 -329.78878 -0.00010236886 -8.8481888e-05 -0.00010441391 -0.00011421079 -329.78878 0 382000 -329.78878 -329.78878 -7.2558459e-08 -9.3274999e-08 -4.6947768e-08 -7.7452611e-08 -329.78878 0 382053 -329.78878 -329.78878 -2.8191402e-08 -2.6042663e-08 -2.0210746e-08 -3.8320799e-08 -329.78878 0 Loop time of 1.00138 on 1 procs for 717 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788067698 -329.788777119 -329.788777119 Force two-norm initial, final = 0.425071 1.02954e-10 Force max component initial, final = 0.409639 4.75838e-11 Final line search alpha, max atom move = 1 4.75838e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88975 | 0.88975 | 0.88975 | 0.0 | 88.85 Neigh | 0.025326 | 0.025326 | 0.025326 | 0.0 | 2.53 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 1.79 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.07 Other | | 0.06755 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382053 -329.82107 -329.82107 -158.5631 32.144433 -34.927054 -472.90668 -329.82107 0 382100 -329.82251 -329.82251 3.0134818 2.7449595 3.3641822 2.9313037 -329.82251 0 382200 -329.82253 -329.82253 -0.64743613 -0.018114385 -0.13218263 -1.7920114 -329.82253 0 382300 -329.82253 -329.82253 -0.16635454 -0.2820573 0.56858232 -0.78558862 -329.82253 0 382400 -329.82253 -329.82253 0.032804029 0.13146377 0.041786591 -0.074838279 -329.82253 0 382500 -329.82253 -329.82253 -0.0081579862 0.039165898 -0.030058648 -0.033581209 -329.82253 0 382600 -329.82253 -329.82253 -0.00091822978 -0.0033055092 -3.3103587e-05 0.00058392341 -329.82253 0 382700 -329.82253 -329.82253 -0.0038149812 -0.0036734859 -0.0030752107 -0.0046962469 -329.82253 0 382800 -329.82253 -329.82253 7.1385025e-06 3.8039369e-05 2.0107718e-05 -3.6731579e-05 -329.82253 0 382900 -329.82253 -329.82253 1.3244092e-09 -1.3492489e-08 -8.5940897e-09 2.6059807e-08 -329.82253 0 382911 -329.82253 -329.82253 -9.9832365e-09 -4.9480391e-08 6.8772936e-08 -4.9242255e-08 -329.82253 0 Loop time of 0.88897 on 1 procs for 858 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.821065755 -329.82253068 -329.82253068 Force two-norm initial, final = 0.610084 1.23584e-10 Force max component initial, final = 0.587141 8.5374e-11 Final line search alpha, max atom move = 1 8.5374e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72928 | 0.72928 | 0.72928 | 0.0 | 82.04 Neigh | 0.049367 | 0.049367 | 0.049367 | 0.0 | 5.55 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 2.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.11 Other | | 0.08611 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382911 -329.86372 -329.86372 -206.18134 40.786299 -45.483359 -613.84695 -329.86372 0 383000 -329.86622 -329.86622 0.03656308 0.021124915 0.52680319 -0.43823887 -329.86622 0 383100 -329.86623 -329.86623 2.8425905 3.3709958 3.0100371 2.1467386 -329.86623 0 383200 -329.86623 -329.86623 -0.75327124 0.22595727 -1.0822682 -1.4035028 -329.86623 0 383300 -329.86623 -329.86623 -0.058250081 -0.030394389 -0.041454128 -0.10290173 -329.86623 0 383400 -329.86623 -329.86623 0.0011517058 0.0071849472 0.0039028384 -0.0076326684 -329.86623 0 383461 -329.86623 -329.86623 -0.00030465224 -0.00054104186 -0.00020081843 -0.00017209642 -329.86623 0 Loop time of 0.459668 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.863724019 -329.86622928 -329.86622928 Force two-norm initial, final = 0.791403 1.05751e-06 Force max component initial, final = 0.762018 6.71452e-07 Final line search alpha, max atom move = 1 6.71452e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38259 | 0.38259 | 0.38259 | 0.0 | 83.23 Neigh | 0.016846 | 0.016846 | 0.016846 | 0.0 | 3.66 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 3.13 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.14 Other | | 0.04509 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 383461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383461 -329.91624 -329.91624 -256.28579 35.100948 -54.369923 -749.58839 -329.91624 0 383500 -329.91988 -329.91988 -17.081762 -10.238392 -37.938304 -3.0685884 -329.91988 0 383600 -329.92004 -329.92004 -0.32218662 -3.5209673 0.95567091 1.5987365 -329.92004 0 383700 -329.92005 -329.92005 -0.16675033 0.011267704 -1.3126763 0.80115762 -329.92005 0 383800 -329.92005 -329.92005 0.021462243 0.1675694 -0.14242862 0.039245945 -329.92005 0 383900 -329.92005 -329.92005 -0.4232203 -0.27918962 -0.34790948 -0.64256179 -329.92005 0 384000 -329.92005 -329.92005 -0.080286642 -0.18748591 -0.092293895 0.038919879 -329.92005 0 384100 -329.92005 -329.92005 -0.032088642 0.0150672 -0.074118254 -0.037214872 -329.92005 0 384200 -329.92005 -329.92005 -0.0012345788 -0.0060194372 -0.0046815983 0.0069972991 -329.92005 0 384300 -329.92005 -329.92005 -6.5553969e-06 -3.6960892e-05 -2.1519081e-05 3.8813782e-05 -329.92005 0 384400 -329.92005 -329.92005 -1.1847552e-06 -1.4058436e-06 -8.7947233e-07 -1.2689498e-06 -329.92005 0 384500 -329.92005 -329.92005 -3.6398779e-08 -5.3140683e-08 7.0714362e-09 -6.312709e-08 -329.92005 0 384522 -329.92005 -329.92005 3.0201024e-08 2.9657988e-08 1.8237625e-08 4.2707461e-08 -329.92005 0 Loop time of 1.09244 on 1 procs for 1061 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 = -329.916236217 -329.920045692 -329.920045692 Force two-norm initial, final = 0.964869 6.94119e-11 Force max component initial, final = 0.93035 5.30119e-11 Final line search alpha, max atom move = 1 5.30119e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89894 | 0.89894 | 0.89894 | 0.0 | 82.29 Neigh | 0.052862 | 0.052862 | 0.052862 | 0.0 | 4.84 Comm | 0.051767 | 0.051767 | 0.051767 | 0.0 | 4.74 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.10 Other | | 0.08755 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384522 -329.97865 -329.97865 -295.9788 35.251463 -58.107376 -865.08049 -329.97865 0 384600 -329.9838 -329.9838 1.4920913 -2.0138188 4.2323406 2.2577522 -329.9838 0 384700 -329.98385 -329.98385 -0.83418549 -2.8746644 -0.2081973 0.58030527 -329.98385 0 384800 -329.98385 -329.98385 -1.9511691 -3.7085766 -3.1139988 0.9690683 -329.98385 0 384900 -329.98385 -329.98385 0.011087006 0.075747931 0.081897486 -0.1243844 -329.98385 0 385000 -329.98385 -329.98385 0.013164413 0.029405532 -0.012291678 0.022379386 -329.98385 0 385100 -329.98385 -329.98385 -0.0013463433 0.00062950984 -0.0038522533 -0.00081628637 -329.98385 0 385171 -329.98385 -329.98385 2.2485e-05 0.00015286887 0.00061060563 -0.00069601949 -329.98385 0 Loop time of 0.585138 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9786486 -329.983854156 -329.983854156 Force two-norm initial, final = 1.11272 1.16892e-06 Force max component initial, final = 1.07344 8.63782e-07 Final line search alpha, max atom move = 1 8.63782e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46479 | 0.46479 | 0.46479 | 0.0 | 79.43 Neigh | 0.04476 | 0.04476 | 0.04476 | 0.0 | 7.65 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 3.32 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.13 Other | | 0.0553 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 107 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385171 -330.04967 -330.04967 -316.40664 48.049939 -55.905011 -941.36486 -330.04967 0 385200 -330.05571 -330.05571 5.8971758 29.265572 -71.168611 59.594566 -330.05571 0 385300 -330.05606 -330.05606 -0.32120349 -0.8664058 -0.71484536 0.61764068 -330.05606 0 385400 -330.05607 -330.05607 0.91678357 1.9419551 1.3356611 -0.52726555 -330.05607 0 385500 -330.05607 -330.05607 0.34655355 0.64507228 0.60155649 -0.20696814 -330.05607 0 385600 -330.05607 -330.05607 0.17711703 0.12723289 0.24181123 0.16230696 -330.05607 0 385700 -330.05607 -330.05607 0.0034039717 0.0041413664 -0.0033294192 0.0093999681 -330.05607 0 385800 -330.05607 -330.05607 -3.2928619e-06 -1.1663591e-05 -8.8423836e-06 1.0627389e-05 -330.05607 0 385900 -330.05607 -330.05607 9.8068973e-07 9.7614949e-07 1.0073526e-06 9.5856712e-07 -330.05607 0 386000 -330.05607 -330.05607 3.4378799e-09 7.518925e-09 1.088996e-09 1.7057187e-09 -330.05607 0 386002 -330.05607 -330.05607 7.8536422e-09 -1.5537663e-11 6.5659353e-10 2.2919871e-08 -330.05607 0 Loop time of 0.720557 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.049666752 -330.056069222 -330.056069222 Force two-norm initial, final = 1.21147 2.87378e-11 Force max component initial, final = 1.16778 2.84378e-11 Final line search alpha, max atom move = 1 2.84378e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58413 | 0.58413 | 0.58413 | 0.0 | 81.07 Neigh | 0.041244 | 0.041244 | 0.041244 | 0.0 | 5.72 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 3.31 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.12 Other | | 0.0703 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386002 -330.12595 -330.12595 -320.5703 57.197446 -51.745127 -967.16322 -330.12595 0 386100 -330.13303 -330.13303 -2.9607121 0.52292153 -2.1377723 -7.2672856 -330.13303 0 386200 -330.13309 -330.13309 -0.070823246 -0.41427933 -0.20712116 0.40893074 -330.13309 0 386300 -330.13309 -330.13309 0.032337504 0.020260834 0.062877377 0.013874301 -330.13309 0 386400 -330.13309 -330.13309 0.0083972337 0.011694978 0.016495871 -0.0029991474 -330.13309 0 386500 -330.13309 -330.13309 -6.6513443e-06 -7.7842354e-06 -6.1521775e-06 -6.0176199e-06 -330.13309 0 386524 -330.13309 -330.13309 4.3276586e-06 5.389548e-06 6.9872114e-06 6.0621649e-07 -330.13309 0 Loop time of 0.812369 on 1 procs for 522 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.125946758 -330.133093528 -330.133093528 Force two-norm initial, final = 1.24651 1.15769e-08 Force max component initial, final = 1.19944 8.66307e-09 Final line search alpha, max atom move = 1 8.66307e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59761 | 0.59761 | 0.59761 | 0.0 | 73.56 Neigh | 0.055179 | 0.055179 | 0.055179 | 0.0 | 6.79 Comm | 0.045728 | 0.045728 | 0.045728 | 0.0 | 5.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.07 Other | | 0.1132 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386524 -330.20228 -330.20228 -314.17337 46.378336 -48.782045 -940.1164 -330.20228 0 386600 -330.20949 -330.20949 22.765433 40.698534 4.5703601 23.027403 -330.20949 0 386700 -330.20955 -330.20955 -0.15150405 -0.34676794 0.0084245783 -0.11616879 -330.20955 0 386800 -330.20955 -330.20955 -0.95890035 -1.5405167 -0.18538795 -1.1507964 -330.20955 0 386900 -330.20955 -330.20955 -0.012888201 1.4401322 0.0038720026 -1.4826688 -330.20955 0 387000 -330.20955 -330.20955 0.38186106 0.23753288 0.37258993 0.53546038 -330.20955 0 387100 -330.20955 -330.20955 0.072122585 0.080979851 0.15274826 -0.017360355 -330.20955 0 387200 -330.20955 -330.20955 0.10865963 0.01374135 0.17907063 0.13316691 -330.20955 0 387300 -330.20955 -330.20955 0.00023056811 0.0015101797 -0.0027167588 0.0018982834 -330.20955 0 387400 -330.20955 -330.20955 1.0604492e-06 9.4560985e-06 1.9532183e-06 -8.2279692e-06 -330.20955 0 387421 -330.20955 -330.20955 -5.1877237e-06 -9.9283629e-06 -3.253704e-05 2.6902232e-05 -330.20955 0 Loop time of 0.950218 on 1 procs for 897 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 = -330.202283782 -330.209546056 -330.209546056 Force two-norm initial, final = 1.21321 5.44544e-08 Force max component initial, final = 1.16558 4.03304e-08 Final line search alpha, max atom move = 1 4.03304e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73777 | 0.73777 | 0.73777 | 0.0 | 77.64 Neigh | 0.085013 | 0.085013 | 0.085013 | 0.0 | 8.95 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 4.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.08759 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387421 -330.27215 -330.27215 -295.83753 13.313347 -46.123148 -854.70277 -330.27215 0 387500 -330.27864 -330.27864 2.8044209 16.013905 -49.627258 42.026615 -330.27864 0 387600 -330.2787 -330.2787 0.30756305 0.28768544 0.53523211 0.099771591 -330.2787 0 387700 -330.2787 -330.2787 0.92915938 0.811754 1.5871758 0.38854831 -330.2787 0 387800 -330.2787 -330.2787 -0.070596133 -0.1047925 -0.018891469 -0.088104433 -330.2787 0 387900 -330.2787 -330.2787 0.053790938 0.022898672 0.090690418 0.047783722 -330.2787 0 388000 -330.2787 -330.2787 0.00075348456 -3.1415532e-05 -0.00056050483 0.002852374 -330.2787 0 388100 -330.2787 -330.2787 4.2970148e-06 -2.2483985e-05 2.8866081e-05 6.5089489e-06 -330.2787 0 388200 -330.2787 -330.2787 7.3014898e-08 -1.0967588e-08 -1.4148849e-07 3.7150077e-07 -330.2787 0 388259 -330.2787 -330.2787 -1.1133294e-08 -1.1209418e-08 -1.134714e-08 -1.0843324e-08 -330.2787 0 Loop time of 1.12558 on 1 procs for 838 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272151893 -330.278702614 -330.278702614 Force two-norm initial, final = 1.10398 2.85807e-11 Force max component initial, final = 1.0594 1.40614e-11 Final line search alpha, max atom move = 1 1.40614e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9122 | 0.9122 | 0.9122 | 0.0 | 81.04 Neigh | 0.080918 | 0.080918 | 0.080918 | 0.0 | 7.19 Comm | 0.020371 | 0.020371 | 0.020371 | 0.0 | 1.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.1111 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388259 -330.32822 -330.32822 -253.02468 -30.550955 -38.973762 -689.54932 -330.32822 0 388300 -330.33285 -330.33285 27.506974 7.7745439 41.702954 33.043424 -330.33285 0 388400 -330.333 -330.333 -0.47212407 3.3410845 -1.5902519 -3.1672048 -330.333 0 388500 -330.333 -330.333 -0.21221865 -0.72260824 -0.22211861 0.30807089 -330.333 0 388600 -330.333 -330.333 -0.50517154 -0.029330929 -0.70504464 -0.78113904 -330.333 0 388700 -330.333 -330.333 -0.099008856 -0.3086213 0.075073567 -0.063478838 -330.333 0 388800 -330.333 -330.333 -0.046675545 0.0084482383 -0.069818511 -0.078656361 -330.333 0 388900 -330.333 -330.333 -0.031868159 -0.039032708 0.040532998 -0.097104767 -330.333 0 389000 -330.333 -330.333 0.0016804991 0.0022522719 0.0018109203 0.00097830508 -330.333 0 389100 -330.333 -330.333 0.00023889253 0.00027311193 0.00029412012 0.00014944554 -330.333 0 389200 -330.333 -330.333 3.0800742e-09 8.2252349e-06 -2.0785571e-06 -6.1374376e-06 -330.333 0 389300 -330.333 -330.333 4.5940168e-08 -4.6973987e-08 3.320427e-07 -1.4724821e-07 -330.333 0 389394 -330.333 -330.333 -4.7181812e-09 -3.7264437e-09 -4.664224e-09 -5.7638758e-09 -330.333 0 Loop time of 1.12346 on 1 procs for 1135 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 = -330.328220416 -330.332999627 -330.332999627 Force two-norm initial, final = 0.893014 1.92834e-11 Force max component initial, final = 0.854473 7.14382e-12 Final line search alpha, max atom move = 1 7.14382e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91963 | 0.91963 | 0.91963 | 0.0 | 81.86 Neigh | 0.028807 | 0.028807 | 0.028807 | 0.0 | 2.56 Comm | 0.027536 | 0.027536 | 0.027536 | 0.0 | 2.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.017724 | 0.017724 | 0.017724 | 0.0 | 1.58 Other | | 0.1296 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389394 -330.36335 -330.36335 -164.6103 -61.45447 -19.77297 -412.60346 -330.36335 0 389400 -330.36483 -330.36483 132.34894 140.71774 45.264119 211.06498 -330.36483 0 389500 -330.36539 -330.36539 10.216863 12.628395 10.108082 7.9141127 -330.36539 0 389600 -330.3654 -330.3654 -0.36184847 0.76278548 0.6868326 -2.5351635 -330.3654 0 389700 -330.3654 -330.3654 -0.0042162318 -0.007139235 -0.0038756143 -0.001633846 -330.3654 0 389762 -330.3654 -330.3654 -0.00077682258 -0.00099176628 -0.00094217514 -0.00039652633 -330.3654 0 Loop time of 0.390857 on 1 procs for 368 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363350499 -330.365401808 -330.365401808 Force two-norm initial, final = 0.540917 1.88983e-06 Force max component initial, final = 0.51117 1.22838e-06 Final line search alpha, max atom move = 1 1.22838e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26276 | 0.26276 | 0.26276 | 0.0 | 67.23 Neigh | 0.044993 | 0.044993 | 0.044993 | 0.0 | 11.51 Comm | 0.029693 | 0.029693 | 0.029693 | 0.0 | 7.60 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.09 Other | | 0.05297 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389762 -330.3723 -330.3723 -6.2459859 -52.896918 23.988785 10.170176 -330.3723 0 389800 -330.37251 -330.37251 0.44800551 4.8042964 -14.954676 11.494396 -330.37251 0 389900 -330.37252 -330.37252 6.4138877 5.8840556 2.1641439 11.193464 -330.37252 0 390000 -330.37252 -330.37252 0.074441076 0.33487054 0.033279391 -0.1448267 -330.37252 0 390100 -330.37252 -330.37252 -0.046327387 0.31995381 -0.65511024 0.19617427 -330.37252 0 390200 -330.37252 -330.37252 0.26382773 0.057132365 0.38663776 0.34771305 -330.37252 0 390300 -330.37252 -330.37252 0.0054304546 0.0050204168 0.010297715 0.00097323236 -330.37252 0 390316 -330.37252 -330.37252 0.00070218725 8.1484632e-05 -0.0017212517 0.0037463289 -330.37252 0 Loop time of 0.479109 on 1 procs for 554 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372301066 -330.372522722 -330.372522722 Force two-norm initial, final = 0.0911755 5.33345e-06 Force max component initial, final = 0.0655224 4.64042e-06 Final line search alpha, max atom move = 1 4.64042e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41097 | 0.41097 | 0.41097 | 0.0 | 85.78 Neigh | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.14 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 2.70 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.03949 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390316 -330.35305 -330.35305 169.58008 -41.68439 84.873432 465.5512 -330.35305 0 390400 -330.35482 -330.35482 -3.1547154 0.99347758 -4.1222882 -6.3353357 -330.35482 0 390500 -330.35483 -330.35483 0.36980023 1.3537767 -0.78220108 0.53782507 -330.35483 0 390600 -330.35483 -330.35483 0.037762373 -0.20093327 0.036921595 0.2772988 -330.35483 0 390700 -330.35483 -330.35483 3.3271758e-06 -0.00026183401 0.00028154447 -9.7289342e-06 -330.35483 0 390800 -330.35483 -330.35483 -3.2596759e-05 -6.4711552e-06 1.7693993e-05 -0.00010901312 -330.35483 0 390900 -330.35483 -330.35483 8.2692049e-09 5.0825352e-08 1.1791837e-07 -1.4393611e-07 -330.35483 0 391000 -330.35483 -330.35483 1.7942416e-09 9.0093272e-09 1.1729355e-08 -1.5355958e-08 -330.35483 0 391004 -330.35483 -330.35483 4.0198732e-08 7.6917423e-08 2.534384e-08 1.8334932e-08 -330.35483 0 Loop time of 0.53033 on 1 procs for 688 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353054164 -330.354827988 -330.354827988 Force two-norm initial, final = 0.612297 1.03078e-10 Force max component initial, final = 0.576664 9.5305e-11 Final line search alpha, max atom move = 1 9.5305e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43515 | 0.43515 | 0.43515 | 0.0 | 82.05 Neigh | 0.027502 | 0.027502 | 0.027502 | 0.0 | 5.19 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.16 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.05014 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 66 Dangerous builds = 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 : 391004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391004 -330.31285 -330.31285 255.1139 -69.038887 121.74764 712.63293 -330.31285 0 391100 -330.31664 -330.31664 -0.87119781 -1.1693307 -1.7558721 0.31160934 -330.31664 0 391200 -330.31664 -330.31664 0.58917828 1.9904013 0.86297457 -1.085841 -330.31664 0 391300 -330.31664 -330.31664 0.37044839 -0.012590179 1.3656317 -0.24169636 -330.31664 0 391400 -330.31664 -330.31664 -0.010400955 0.0015132983 -0.0029935291 -0.029722635 -330.31664 0 391476 -330.31664 -330.31664 -0.0019114219 -0.0016613465 -0.0053256651 0.0012527459 -330.31664 0 Loop time of 0.376681 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312849035 -330.316643799 -330.316643799 Force two-norm initial, final = 0.935731 8.3067e-06 Force max component initial, final = 0.882825 6.5982e-06 Final line search alpha, max atom move = 1 6.5982e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.301 | 0.301 | 0.301 | 0.0 | 79.91 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 7.42 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 3.35 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.13 Other | | 0.03455 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391476 -330.26007 -330.26007 288.3936 -98.947824 138.12291 826.00571 -330.26007 0 391500 -330.26465 -330.26465 -9.3071966 5.8128527 -28.253081 -5.4813619 -330.26465 0 391600 -330.26493 -330.26493 4.7631016 2.9482399 8.6481186 2.6929462 -330.26493 0 391700 -330.26494 -330.26494 -0.069355352 -0.17748926 -0.5376932 0.5071164 -330.26494 0 391800 -330.26494 -330.26494 0.0063822341 0.027134566 0.0094670552 -0.017454919 -330.26494 0 391900 -330.26494 -330.26494 -0.017044337 -0.037218722 0.010547109 -0.024461397 -330.26494 0 392000 -330.26494 -330.26494 2.3022112e-05 0.00026255105 -0.00030641481 0.00011293009 -330.26494 0 392100 -330.26494 -330.26494 -3.0223248e-09 -1.2629615e-06 2.5098178e-06 -1.2559233e-06 -330.26494 0 392200 -330.26494 -330.26494 -5.407469e-09 8.6486715e-09 -5.2514798e-09 -1.9619599e-08 -330.26494 0 392267 -330.26494 -330.26494 -2.4099937e-08 -4.6439675e-08 -1.4604786e-08 -1.1255352e-08 -330.26494 0 Loop time of 0.612133 on 1 procs for 791 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 = -330.260065753 -330.264943597 -330.264943597 Force two-norm initial, final = 1.08634 6.4627e-11 Force max component initial, final = 1.02345 5.75678e-11 Final line search alpha, max atom move = 1 5.75678e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50393 | 0.50393 | 0.50393 | 0.0 | 82.32 Neigh | 0.02916 | 0.02916 | 0.02916 | 0.0 | 4.76 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 3.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.12 Other | | 0.05778 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392267 -330.21882 -330.21882 205.21179 51.395416 5.7740628 558.46589 -330.21882 0 392300 -330.221 -330.221 -5.1119577 -8.4009514 -1.0766064 -5.8583153 -330.221 0 392400 -330.22106 -330.22106 0.99660642 -4.3646262 7.3646604 -0.010214877 -330.22106 0 392500 -330.22106 -330.22106 0.082295288 0.2459826 -0.48014521 0.48104848 -330.22106 0 392600 -330.22106 -330.22106 -0.0021559154 0.031782822 -0.017806613 -0.020443955 -330.22106 0 392695 -330.22106 -330.22106 0.0017630528 0.0034188505 0.00084622575 0.001024082 -330.22106 0 Loop time of 0.667164 on 1 procs for 428 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.218817302 -330.221062585 -330.221062585 Force two-norm initial, final = 0.723722 4.55692e-06 Force max component initial, final = 0.692095 4.23769e-06 Final line search alpha, max atom move = 1 4.23769e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52783 | 0.52783 | 0.52783 | 0.0 | 79.12 Neigh | 0.029778 | 0.029778 | 0.029778 | 0.0 | 4.46 Comm | 0.042559 | 0.042559 | 0.042559 | 0.0 | 6.38 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.06654 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392695 -330.15301 -330.15301 307.33069 -105.79748 117.82428 909.96526 -330.15301 0 392700 -330.15681 -330.15681 -244.61803 -103.75883 -449.19542 -180.89983 -330.15681 0 392800 -330.15855 -330.15855 -2.3240502 1.6565242 2.3968416 -11.025516 -330.15855 0 392900 -330.15858 -330.15858 -1.2605868 -1.3001749 -0.92368267 -1.5579027 -330.15858 0 393000 -330.15858 -330.15858 -0.56094668 -0.75472003 -0.34219767 -0.58592236 -330.15858 0 393100 -330.15858 -330.15858 -0.016604458 -0.15066453 0.2350865 -0.13423535 -330.15858 0 393200 -330.15858 -330.15858 -0.0002039849 0.00076528257 -0.0051599705 0.0037827333 -330.15858 0 393300 -330.15858 -330.15858 -4.8675326e-05 -8.6255645e-05 -2.150897e-05 -3.8261364e-05 -330.15858 0 393400 -330.15858 -330.15858 -9.5487869e-10 -2.5489838e-08 -6.525487e-08 8.7880073e-08 -330.15858 0 393401 -330.15858 -330.15858 -8.817681e-07 -7.6687806e-07 -9.3488081e-07 -9.4354542e-07 -330.15858 0 Loop time of 1.08423 on 1 procs for 706 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153006077 -330.158579034 -330.158579034 Force two-norm initial, final = 1.18915 1.9538e-09 Force max component initial, final = 1.12787 1.16926e-09 Final line search alpha, max atom move = 1 1.16926e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84803 | 0.84803 | 0.84803 | 0.0 | 78.21 Neigh | 0.079147 | 0.079147 | 0.079147 | 0.0 | 7.30 Comm | 0.034063 | 0.034063 | 0.034063 | 0.0 | 3.14 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.1221 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393401 -330.09197 -330.09197 294.82806 -99.252157 115.51986 868.21647 -330.09197 0 393500 -330.09688 -330.09688 -15.354855 -28.228142 -17.069701 -0.76672153 -330.09688 0 393600 -330.0969 -330.0969 3.1419124 3.3206057 1.5890769 4.5160546 -330.0969 0 393700 -330.0969 -330.0969 0.13580103 0.20045236 -0.01685808 0.22380882 -330.0969 0 393800 -330.0969 -330.0969 0.00019032777 -0.0030286786 0.006591414 -0.0029917521 -330.0969 0 393900 -330.0969 -330.0969 0.00072168505 -7.1993176e-05 0.00012620019 0.0021108481 -330.0969 0 394000 -330.0969 -330.0969 0.00047776041 0.00057611857 0.00040845204 0.0004487106 -330.0969 0 394100 -330.0969 -330.0969 8.7684835e-07 8.082665e-07 7.4462965e-07 1.0776489e-06 -330.0969 0 394195 -330.0969 -330.0969 -2.7788881e-08 -2.0993142e-08 -3.0008626e-08 -3.2364876e-08 -330.0969 0 Loop time of 0.843484 on 1 procs for 794 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 = -330.091965238 -330.096904145 -330.096904145 Force two-norm initial, final = 1.13404 6.30545e-11 Force max component initial, final = 1.07635 4.01172e-11 Final line search alpha, max atom move = 1 4.01172e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69356 | 0.69356 | 0.69356 | 0.0 | 82.23 Neigh | 0.031278 | 0.031278 | 0.031278 | 0.0 | 3.71 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 5.57 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.07075 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394195 -330.03623 -330.03623 272.80094 -77.020318 108.24615 787.17697 -330.03623 0 394200 -330.0389 -330.0389 -179.02227 -72.281579 -385.05778 -79.727448 -330.0389 0 394300 -330.04019 -330.04019 6.1592332 18.591397 -1.0134398 0.89974277 -330.04019 0 394400 -330.04021 -330.04021 0.77140089 0.68054147 0.8940847 0.7395765 -330.04021 0 394500 -330.04021 -330.04021 0.58071733 0.57919981 0.43207499 0.73087718 -330.04021 0 394600 -330.04021 -330.04021 -0.013177052 -0.03136846 0.025440404 -0.033603098 -330.04021 0 394700 -330.04021 -330.04021 -0.016417209 -0.011601536 -0.019143468 -0.018506624 -330.04021 0 394800 -330.04021 -330.04021 -2.9201328e-05 -0.00010506814 -0.00018056956 0.00019803372 -330.04021 0 394851 -330.04021 -330.04021 1.0892219e-05 1.3082074e-05 1.4998168e-05 4.5964157e-06 -330.04021 0 Loop time of 0.731455 on 1 procs for 656 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.036233315 -330.040209875 -330.040209875 Force two-norm initial, final = 1.02637 3.37962e-08 Force max component initial, final = 0.976096 1.86009e-08 Final line search alpha, max atom move = 1 1.86009e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59417 | 0.59417 | 0.59417 | 0.0 | 81.23 Neigh | 0.030738 | 0.030738 | 0.030738 | 0.0 | 4.20 Comm | 0.032073 | 0.032073 | 0.032073 | 0.0 | 4.38 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.07374 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394851 -329.98849 -329.98849 238.16879 -54.976646 94.602416 674.8806 -329.98849 0 394900 -329.9913 -329.9913 6.2210644 5.1087998 16.332405 -2.7780113 -329.9913 0 395000 -329.99137 -329.99137 1.3750707 1.2300315 -0.051623509 2.9468042 -329.99137 0 395100 -329.99137 -329.99137 -0.11566472 -1.5840328 0.81112632 0.4259123 -329.99137 0 395200 -329.99137 -329.99137 0.020526553 0.11075228 -0.017827434 -0.031345188 -329.99137 0 395300 -329.99137 -329.99137 -0.007882008 -0.0076080044 -0.0076028504 -0.0084351693 -329.99137 0 395400 -329.99137 -329.99137 0.00050390169 -0.00020686683 -0.00048806289 0.0022066348 -329.99137 0 395500 -329.99137 -329.99137 5.5257559e-05 0.00013855974 0.00017298823 -0.0001457753 -329.99137 0 395600 -329.99137 -329.99137 1.0817058e-06 1.2381448e-06 9.0175018e-07 1.1052224e-06 -329.99137 0 395700 -329.99137 -329.99137 1.4586105e-08 -5.9287865e-10 2.4188404e-08 2.0162791e-08 -329.99137 0 395737 -329.99137 -329.99137 -2.6943178e-09 -3.9374569e-09 -4.1529418e-09 7.4451744e-12 -329.99137 0 Loop time of 0.692627 on 1 procs for 886 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.988489056 -329.991367007 -329.991367007 Force two-norm initial, final = 0.878417 1.06004e-11 Force max component initial, final = 0.837024 5.15156e-12 Final line search alpha, max atom move = 1 5.15156e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57434 | 0.57434 | 0.57434 | 0.0 | 82.92 Neigh | 0.031006 | 0.031006 | 0.031006 | 0.0 | 4.48 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 3.13 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06457 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395737 -329.95011 -329.95011 192.15918 -38.894086 74.766068 540.60556 -329.95011 0 395800 -329.9519 -329.9519 9.6769993 19.617222 14.725412 -5.311636 -329.9519 0 395900 -329.95193 -329.95193 0.69277408 4.5035248 -2.9460159 0.52081336 -329.95193 0 396000 -329.95194 -329.95194 0.20276709 0.35813002 -0.048791502 0.29896274 -329.95194 0 396100 -329.95194 -329.95194 -0.00073568151 0.097763277 -0.10502269 0.0050523678 -329.95194 0 396191 -329.95194 -329.95194 -0.01939213 -0.013955641 -0.022068825 -0.022151924 -329.95194 0 Loop time of 0.444936 on 1 procs for 454 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.95011129 -329.951935684 -329.951935684 Force two-norm initial, final = 0.702421 4.72638e-05 Force max component initial, final = 0.670616 2.74775e-05 Final line search alpha, max atom move = 1 2.74775e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36417 | 0.36417 | 0.36417 | 0.0 | 81.85 Neigh | 0.035183 | 0.035183 | 0.035183 | 0.0 | 7.91 Comm | 0.012549 | 0.012549 | 0.012549 | 0.0 | 2.82 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03252 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396191 -329.92182 -329.92182 143.6888 -17.500243 52.71048 395.85615 -329.92182 0 396200 -329.92251 -329.92251 -151.10644 -260.1908 -55.03139 -138.09712 -329.92251 0 396300 -329.92279 -329.92279 -0.29693506 -0.32563881 0.26276011 -0.82792647 -329.92279 0 396400 -329.92279 -329.92279 0.42482346 0.64480997 0.50916508 0.12049533 -329.92279 0 396500 -329.92279 -329.92279 0.0047485873 0.0020514108 0.014543877 -0.002349526 -329.92279 0 396567 -329.92279 -329.92279 -2.1152033e-05 0.00019198995 -0.00031913081 6.3684759e-05 -329.92279 0 Loop time of 0.313793 on 1 procs for 376 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9218188 -329.922786288 -329.922786288 Force two-norm initial, final = 0.512736 1.64308e-06 Force max component initial, final = 0.491133 4.35565e-07 Final line search alpha, max atom move = 1 4.35565e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22887 | 0.22887 | 0.22887 | 0.0 | 72.94 Neigh | 0.038346 | 0.038346 | 0.038346 | 0.0 | 12.22 Comm | 0.0090287 | 0.0090287 | 0.0090287 | 0.0 | 2.88 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.10 Other | | 0.03716 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396567 -329.9044 -329.9044 93.493613 4.5096665 31.399729 244.57144 -329.9044 0 396600 -329.90475 -329.90475 7.046899 0.19124187 24.05331 -3.1038548 -329.90475 0 396700 -329.90476 -329.90476 0.6391086 2.2687537 -2.2170672 1.8656393 -329.90476 0 396800 -329.90476 -329.90476 0.28629511 0.17041968 0.10471985 0.5837458 -329.90476 0 396900 -329.90476 -329.90476 0.26795601 -0.20450548 0.75948311 0.2488904 -329.90476 0 397000 -329.90476 -329.90476 0.0002859139 0.00025361498 0.0020450601 -0.0014409333 -329.90476 0 397100 -329.90476 -329.90476 2.7051211e-05 4.6009614e-05 -4.17471e-05 7.689112e-05 -329.90476 0 397167 -329.90476 -329.90476 2.4282337e-07 2.9151691e-06 1.2242929e-07 -2.3091282e-06 -329.90476 0 Loop time of 0.493551 on 1 procs for 600 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904399064 -329.904764721 -329.904764721 Force two-norm initial, final = 0.315941 1.14506e-08 Force max component initial, final = 0.303474 3.61758e-09 Final line search alpha, max atom move = 1 3.61758e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39792 | 0.39792 | 0.39792 | 0.0 | 80.62 Neigh | 0.020953 | 0.020953 | 0.020953 | 0.0 | 4.25 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 5.40 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.12 Other | | 0.04731 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 397167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397167 -329.89853 -329.89853 33.777778 5.9342008 10.749941 84.649193 -329.89853 0 397200 -329.89858 -329.89858 -0.79030157 -0.65053627 0.23866321 -1.9590317 -329.89858 0 397300 -329.89858 -329.89858 0.88032251 0.29067189 0.89873245 1.4515632 -329.89858 0 397400 -329.89858 -329.89858 0.58321073 0.53344217 0.4201424 0.79604763 -329.89858 0 397500 -329.89858 -329.89858 0.5181752 -0.022094146 0.50141897 1.0752008 -329.89858 0 397600 -329.89858 -329.89858 -0.030233989 -0.068542243 0.0064236943 -0.028583417 -329.89858 0 397700 -329.89858 -329.89858 0.025438899 -0.088313009 0.25522454 -0.090594831 -329.89858 0 397800 -329.89858 -329.89858 -0.00038648321 -0.00021815317 0.002662093 -0.0036033895 -329.89858 0 397899 -329.89858 -329.89858 0.0038774063 0.011846464 -0.0027797429 0.0025654974 -329.89858 0 Loop time of 0.643358 on 1 procs for 732 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 = -329.898529379 -329.898578731 -329.898578731 Force two-norm initial, final = 0.10969 1.54711e-05 Force max component initial, final = 0.105045 1.47012e-05 Final line search alpha, max atom move = 1 1.47012e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55894 | 0.55894 | 0.55894 | 0.0 | 86.88 Neigh | 0.0058763 | 0.0058763 | 0.0058763 | 0.0 | 0.91 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 2.44 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.10 Other | | 0.06208 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 397899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397899 -329.90434 -329.90434 -31.166712 -5.8051883 -9.7329271 -77.962022 -329.90434 0 397900 -329.90435 -329.90435 22.001913 33.799087 31.822169 0.38448271 -329.90435 0 398000 -329.90441 -329.90441 -0.16582419 -0.32636607 -0.065047582 -0.10605892 -329.90441 0 398100 -329.90441 -329.90441 -0.077705194 -0.063571104 -0.16739256 -0.0021519193 -329.90441 0 398200 -329.90441 -329.90441 -0.087175109 -0.055706204 -0.11773099 -0.088088133 -329.90441 0 398300 -329.90441 -329.90441 -0.042163545 -0.042596594 -0.032947908 -0.050946134 -329.90441 0 398400 -329.90441 -329.90441 -0.00084495095 -0.00079291891 0.00056785563 -0.0023097896 -329.90441 0 398500 -329.90441 -329.90441 1.990491e-05 -2.0066053e-05 6.6947073e-05 1.2833709e-05 -329.90441 0 398502 -329.90441 -329.90441 -8.8415932e-06 -0.00012172151 -0.00015546391 0.00025066064 -329.90441 0 Loop time of 0.461956 on 1 procs for 603 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90434466 -329.904410411 -329.904410411 Force two-norm initial, final = 0.103829 4.04301e-07 Force max component initial, final = 0.0967491 3.11064e-07 Final line search alpha, max atom move = 1 3.11064e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39714 | 0.39714 | 0.39714 | 0.0 | 85.97 Neigh | 0.0061779 | 0.0061779 | 0.0061779 | 0.0 | 1.34 Comm | 0.01369 | 0.01369 | 0.01369 | 0.0 | 2.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.13 Other | | 0.04423 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 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 : 398502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398502 -329.92143 -329.92143 -88.198536 -1.7630899 -30.287183 -232.54533 -329.92143 0 398600 -329.92183 -329.92183 -0.27142184 0.04514032 -0.55522204 -0.30418378 -329.92183 0 398700 -329.92183 -329.92183 0.54335688 1.0034564 -0.33303543 0.95964966 -329.92183 0 398800 -329.92183 -329.92183 0.0024328117 0.0036361304 -0.00056776783 0.0042300727 -329.92183 0 398900 -329.92183 -329.92183 7.1221433e-07 -1.53409e-05 1.7622758e-05 -1.4521476e-07 -329.92183 0 398946 -329.92183 -329.92183 3.1217055e-07 4.0582501e-07 4.8123278e-07 4.9453866e-08 -329.92183 0 Loop time of 0.431022 on 1 procs for 444 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 = -329.921426695 -329.921831405 -329.921831405 Force two-norm initial, final = 0.302877 7.94427e-10 Force max component initial, final = 0.288575 5.97133e-10 Final line search alpha, max atom move = 1 5.97133e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37814 | 0.37814 | 0.37814 | 0.0 | 87.73 Neigh | 0.010577 | 0.010577 | 0.010577 | 0.0 | 2.45 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 2.38 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.10 Other | | 0.03153 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 398946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398946 -329.94904 -329.94904 -137.34581 17.17703 -51.384383 -377.83008 -329.94904 0 399000 -329.95002 -329.95002 -9.6447341 -16.993083 -9.9967836 -1.9443357 -329.95002 0 399100 -329.95006 -329.95006 -0.43576415 -0.61276284 0.13947524 -0.83400484 -329.95006 0 399200 -329.95006 -329.95006 -0.64498715 -0.46719375 -0.87264817 -0.59511954 -329.95006 0 399300 -329.95006 -329.95006 -1.1164251 -0.69966939 -2.3767197 -0.27288633 -329.95006 0 399400 -329.95006 -329.95006 0.025239903 0.029091681 -0.032494351 0.079122379 -329.95006 0 399458 -329.95006 -329.95006 0.00021623712 -0.0042817649 3.1574348e-05 0.0048989019 -329.95006 0 Loop time of 0.593465 on 1 procs for 512 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949036379 -329.950057116 -329.950057116 Force two-norm initial, final = 0.491357 8.77805e-06 Force max component initial, final = 0.468829 6.07901e-06 Final line search alpha, max atom move = 1 6.07901e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48894 | 0.48894 | 0.48894 | 0.0 | 82.39 Neigh | 0.046294 | 0.046294 | 0.046294 | 0.0 | 7.80 Comm | 0.014688 | 0.014688 | 0.014688 | 0.0 | 2.47 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.09 Other | | 0.04289 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399458 -329.98653 -329.98653 -186.66011 30.2733 -72.505754 -517.74788 -329.98653 0 399500 -329.98835 -329.98835 16.708717 30.071477 8.8594405 11.195232 -329.98835 0 399600 -329.98843 -329.98843 -0.033350924 -0.064868651 -0.16618359 0.13099947 -329.98843 0 399700 -329.98843 -329.98843 -0.25998984 -0.59010233 0.86585158 -1.0557188 -329.98843 0 399800 -329.98843 -329.98843 -0.033326058 0.016041076 -0.12886666 0.012847404 -329.98843 0 399900 -329.98843 -329.98843 0.0059077719 0.0015269116 0.010767523 0.0054288811 -329.98843 0 400000 -329.98843 -329.98843 3.5508623e-05 4.4864893e-05 2.6274362e-05 3.5386615e-05 -329.98843 0 400100 -329.98843 -329.98843 -4.2270645e-09 -2.7343626e-08 4.7959868e-08 -3.3297435e-08 -329.98843 0 400194 -329.98843 -329.98843 5.6126995e-09 5.482311e-09 9.9130625e-09 1.4427249e-09 -329.98843 0 Loop time of 0.719011 on 1 procs for 736 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986528876 -329.988427342 -329.988427342 Force two-norm initial, final = 0.673008 1.64392e-11 Force max component initial, final = 0.642367 1.22972e-11 Final line search alpha, max atom move = 1 1.22972e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60614 | 0.60614 | 0.60614 | 0.0 | 84.30 Neigh | 0.030286 | 0.030286 | 0.030286 | 0.0 | 4.21 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.86 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.12 Other | | 0.06105 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400194 -330.03341 -330.03341 -233.04272 38.527246 -90.227989 -647.4274 -330.03341 0 400200 -330.03572 -330.03572 144.42722 112.83916 205.6208 114.82171 -330.03572 0 400300 -330.03638 -330.03638 -1.6651108 3.5811229 -3.5244569 -5.0519985 -330.03638 0 400400 -330.03638 -330.03638 -0.36939224 -1.362873 0.83791 -0.58321374 -330.03638 0 400500 -330.03639 -330.03639 0.18423157 0.15476738 0.27142022 0.12650709 -330.03639 0 400600 -330.03639 -330.03639 0.00056038543 -0.0054430246 -0.0011243597 0.0082485406 -330.03639 0 400615 -330.03639 -330.03639 -0.00012647551 0.0063300522 -0.025786423 0.019076944 -330.03639 0 Loop time of 0.429677 on 1 procs for 421 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033407863 -330.036385998 -330.036385998 Force two-norm initial, final = 0.840648 4.10836e-05 Force max component initial, final = 0.803128 3.19817e-05 Final line search alpha, max atom move = 1 3.19817e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33859 | 0.33859 | 0.33859 | 0.0 | 78.80 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 7.18 Comm | 0.011711 | 0.011711 | 0.011711 | 0.0 | 2.73 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.10 Other | | 0.04802 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400615 -330.08858 -330.08858 -265.90985 55.487004 -100.95222 -752.26433 -330.08858 0 400700 -330.09261 -330.09261 -11.699227 -24.222007 -2.9122542 -7.9634192 -330.09261 0 400800 -330.09266 -330.09266 -1.1038616 -0.47521329 -2.207288 -0.62908349 -330.09266 0 400900 -330.09266 -330.09266 -0.68835278 -0.40186465 -0.99328067 -0.66991303 -330.09266 0 401000 -330.09266 -330.09266 -0.1615348 -0.25949905 -0.15301258 -0.072092764 -330.09266 0 401100 -330.09266 -330.09266 -0.017701436 -0.027314502 -0.041394278 0.015604473 -330.09266 0 401200 -330.09266 -330.09266 -0.0030264739 -0.0054820428 0.00026365143 -0.0038610304 -330.09266 0 401220 -330.09266 -330.09266 -0.0097919542 -0.0070399353 -0.0090582939 -0.013277633 -330.09266 0 Loop time of 1.03171 on 1 procs for 605 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08857975 -330.092660975 -330.092660975 Force two-norm initial, final = 0.976432 2.44326e-05 Force max component initial, final = 0.932985 1.64696e-05 Final line search alpha, max atom move = 1 1.64696e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83144 | 0.83144 | 0.83144 | 0.0 | 80.59 Neigh | 0.080167 | 0.080167 | 0.080167 | 0.0 | 7.77 Comm | 0.05096 | 0.05096 | 0.05096 | 0.0 | 4.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.06827 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 113 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401220 -330.14958 -330.14958 -282.07993 76.027291 -105.16181 -817.10527 -330.14958 0 401300 -330.15447 -330.15447 -7.8154114 -8.3801598 -7.7432832 -7.3227911 -330.15447 0 401400 -330.15455 -330.15455 -2.6504697 -2.684886 -1.3526567 -3.9138663 -330.15455 0 401500 -330.15455 -330.15455 0.097578268 0.63191477 -0.31842224 -0.020757722 -330.15455 0 401600 -330.15455 -330.15455 -0.061187795 -0.12263424 -0.029192341 -0.0317368 -330.15455 0 401689 -330.15455 -330.15455 0.00095015534 5.2683211e-05 0.0017813394 0.0010164434 -330.15455 0 Loop time of 0.568333 on 1 procs for 469 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 = -330.149579309 -330.154545949 -330.154545949 Force two-norm initial, final = 1.0616 3.84336e-06 Force max component initial, final = 1.01317 2.20831e-06 Final line search alpha, max atom move = 1 2.20831e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40866 | 0.40866 | 0.40866 | 0.0 | 71.91 Neigh | 0.068725 | 0.068725 | 0.068725 | 0.0 | 12.09 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 6.04 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.08 Other | | 0.05613 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401689 -330.21234 -330.21234 -282.29444 86.995483 -104.68793 -829.19088 -330.21234 0 401700 -330.21709 -330.21709 -39.366467 14.077815 -29.595238 -102.58198 -330.21709 0 401800 -330.2177 -330.2177 7.1493364 1.3819462 11.99644 8.069623 -330.2177 0 401900 -330.21772 -330.21772 -0.67063947 2.8444529 -7.6891388 2.8327675 -330.21772 0 402000 -330.21772 -330.21772 0.13034 0.067928334 0.14595162 0.17714005 -330.21772 0 402100 -330.21772 -330.21772 -0.1410713 -0.17540515 -0.03653536 -0.21127341 -330.21772 0 402200 -330.21772 -330.21772 -0.061771581 -0.057108378 -0.059888656 -0.068317709 -330.21772 0 402300 -330.21772 -330.21772 -0.014446767 -0.012816486 -0.014908923 -0.015614893 -330.21772 0 402400 -330.21772 -330.21772 -0.00012555832 0.0068472813 0.001801584 -0.0090255403 -330.21772 0 402472 -330.21772 -330.21772 -8.687113e-07 -8.0131833e-06 -1.8140063e-05 2.3547112e-05 -330.21772 0 Loop time of 0.656934 on 1 procs for 783 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.212336891 -330.217720068 -330.217720068 Force two-norm initial, final = 1.07917 7.23219e-08 Force max component initial, final = 1.02791 2.91964e-08 Final line search alpha, max atom move = 1 2.91964e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55656 | 0.55656 | 0.55656 | 0.0 | 84.72 Neigh | 0.026718 | 0.026718 | 0.026718 | 0.0 | 4.07 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 2.82 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.12 Other | | 0.05422 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402472 -330.27117 -330.27117 -264.23072 84.376414 -98.735246 -778.33333 -330.27117 0 402500 -330.27599 -330.27599 23.8606 30.845498 18.718726 22.017576 -330.27599 0 402600 -330.27625 -330.27625 0.4570899 -0.22947097 0.33251706 1.2682236 -330.27625 0 402700 -330.27626 -330.27626 0.57382527 -0.19209081 1.0986561 0.81491051 -330.27626 0 402800 -330.27626 -330.27626 0.1829997 0.33419143 -0.094044306 0.30885199 -330.27626 0 402900 -330.27626 -330.27626 -0.11831169 0.053414793 -0.26299124 -0.14535862 -330.27626 0 403000 -330.27626 -330.27626 0.05329602 0.058842444 0.015363474 0.085682142 -330.27626 0 403100 -330.27626 -330.27626 0.0070718942 0.058759369 -0.021642749 -0.015900938 -330.27626 0 403200 -330.27626 -330.27626 -0.0044344757 -0.0039199699 -0.0076093813 -0.0017740758 -330.27626 0 403300 -330.27626 -330.27626 0.00091716445 -0.0067708908 0.0055495378 0.0039728464 -330.27626 0 403400 -330.27626 -330.27626 4.5840861e-06 1.1125109e-05 -5.4764879e-06 8.1036375e-06 -330.27626 0 403500 -330.27626 -330.27626 5.0163659e-07 2.5203492e-07 6.4204162e-07 6.1083322e-07 -330.27626 0 403600 -330.27626 -330.27626 -9.870873e-09 -3.8951759e-09 8.5447302e-10 -2.6571916e-08 -330.27626 0 403636 -330.27626 -330.27626 -2.1652949e-08 -1.3038951e-08 7.9807525e-09 -5.9900648e-08 -330.27626 0 Loop time of 1.1877 on 1 procs for 1164 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 = -330.271168195 -330.276262292 -330.276262292 Force two-norm initial, final = 1.01486 7.69389e-11 Force max component initial, final = 0.964633 7.42548e-11 Final line search alpha, max atom move = 1 7.42548e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 85.74 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 2.34 Comm | 0.041823 | 0.041823 | 0.041823 | 0.0 | 3.52 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.11 Other | | 0.09823 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 70 Dangerous builds = 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 : 403636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403636 -330.31896 -330.31896 -221.53918 71.0706 -84.680406 -651.00774 -330.31896 0 403700 -330.32281 -330.32281 2.3877954 4.3883181 1.8909238 0.88414412 -330.32281 0 403800 -330.32287 -330.32287 -6.1712457 -9.2120212 -4.0872117 -5.2145043 -330.32287 0 403900 -330.32287 -330.32287 -5.0181412 -8.628685 -3.373948 -3.0517905 -330.32287 0 404000 -330.32288 -330.32288 -10.447929 -8.3835835 -10.547213 -12.41299 -330.32288 0 404100 -330.32288 -330.32288 0.57809224 0.63739618 0.92182618 0.17505435 -330.32288 0 404200 -330.32288 -330.32288 0.24765015 0.39465112 0.47335767 -0.12505834 -330.32288 0 404300 -330.32288 -330.32288 0.090029463 0.061480961 0.061346521 0.14726091 -330.32288 0 404400 -330.32288 -330.32288 -0.0027293973 -0.10025844 0.034580214 0.057490032 -330.32288 0 404500 -330.32288 -330.32288 -3.4558222e-05 0.00025430209 -2.2115355e-05 -0.0003358614 -330.32288 0 404600 -330.32288 -330.32288 -4.6894759e-05 0.00015933992 -0.0014199826 0.0011199585 -330.32288 0 404700 -330.32288 -330.32288 1.8880346e-05 -8.0267423e-05 0.00016926437 -3.2355906e-05 -330.32288 0 404800 -330.32288 -330.32288 -5.9963859e-09 -4.8094305e-08 1.6521175e-08 1.3583972e-08 -330.32288 0 404804 -330.32288 -330.32288 9.2753563e-08 1.223685e-07 8.2670131e-08 7.3222055e-08 -330.32288 0 Loop time of 1.14022 on 1 procs for 1168 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318958173 -330.322883293 -330.322883293 Force two-norm initial, final = 0.850625 2.04732e-10 Force max component initial, final = 0.806654 1.51555e-10 Final line search alpha, max atom move = 1 1.51555e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95879 | 0.95879 | 0.95879 | 0.0 | 84.09 Neigh | 0.038695 | 0.038695 | 0.038695 | 0.0 | 3.39 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 3.85 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.11 Other | | 0.09729 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404804 -330.348 -330.348 -141.67957 54.947154 -60.15434 -419.83152 -330.348 0 404900 -330.34989 -330.34989 8.06577 5.8558005 4.299518 14.041991 -330.34989 0 405000 -330.34992 -330.34992 -3.9230799 -3.8541675 -5.6642191 -2.250853 -330.34992 0 405100 -330.34992 -330.34992 1.0962679 -0.11752735 0.1254195 3.2809115 -330.34992 0 405200 -330.34992 -330.34992 0.3074747 -0.19202495 0.68328529 0.43116377 -330.34992 0 405300 -330.34992 -330.34992 0.11996927 0.20091948 0.055344746 0.10364357 -330.34992 0 405400 -330.34992 -330.34992 0.24670382 0.50301138 0.025163642 0.21193643 -330.34992 0 405500 -330.34992 -330.34992 0.030248443 0.067995148 -0.0071002188 0.0298504 -330.34992 0 405600 -330.34992 -330.34992 4.7132539e-05 -0.00081669824 0.0016306178 -0.00067252194 -330.34992 0 405700 -330.34992 -330.34992 6.1963067e-09 3.1424924e-06 4.6480941e-06 -7.7719976e-06 -330.34992 0 405800 -330.34992 -330.34992 -2.6985132e-07 -2.583193e-07 -2.8118002e-07 -2.7005463e-07 -330.34992 0 405880 -330.34992 -330.34992 -4.8073235e-08 -1.1700189e-07 5.8000619e-08 -8.5218435e-08 -330.34992 0 Loop time of 1.00898 on 1 procs for 1076 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347997005 -330.349920666 -330.349920666 Force two-norm initial, final = 0.552354 1.93904e-10 Force max component initial, final = 0.520108 1.44898e-10 Final line search alpha, max atom move = 1 1.44898e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76852 | 0.76852 | 0.76852 | 0.0 | 76.17 Neigh | 0.10815 | 0.10815 | 0.10815 | 0.0 | 10.72 Comm | 0.045253 | 0.045253 | 0.045253 | 0.0 | 4.49 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.11 Other | | 0.08576 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405880 -330.35197 -330.35197 0.26278216 57.684639 -22.845716 -34.050577 -330.35197 0 405900 -330.35219 -330.35219 -2.3097103 1.5397802 -10.05768 1.5887693 -330.35219 0 406000 -330.35222 -330.35222 1.9339574 0.94081927 1.9399391 2.9211139 -330.35222 0 406100 -330.35222 -330.35222 1.1966691 0.89696965 1.577871 1.1151668 -330.35222 0 406200 -330.35222 -330.35222 0.2222062 0.83118646 0.0025014357 -0.16706928 -330.35222 0 406300 -330.35222 -330.35222 -0.36437417 -4.5429034 1.6048345 1.8449464 -330.35222 0 406400 -330.35222 -330.35222 0.25912029 0.43859276 -0.16622808 0.5049962 -330.35222 0 406500 -330.35222 -330.35222 0.10600885 0.23360984 0.10346764 -0.019050924 -330.35222 0 406600 -330.35222 -330.35222 0.013095358 -0.03914569 0.064309234 0.01412253 -330.35222 0 406700 -330.35222 -330.35222 0.00016578802 0.00031744919 -0.0026337214 0.0028136363 -330.35222 0 406800 -330.35222 -330.35222 2.7975807e-06 -4.1630877e-05 5.3633867e-05 -3.6102483e-06 -330.35222 0 406900 -330.35222 -330.35222 7.4872629e-08 -1.7437532e-07 5.0000676e-07 -1.0101356e-07 -330.35222 0 406978 -330.35222 -330.35222 -3.1001535e-08 -2.0188706e-08 -2.7471524e-08 -4.5344376e-08 -330.35222 0 Loop time of 1.06369 on 1 procs for 1098 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351974772 -330.352221651 -330.352221651 Force two-norm initial, final = 0.103486 7.04472e-11 Force max component initial, final = 0.0714528 5.61691e-11 Final line search alpha, max atom move = 1 5.61691e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90746 | 0.90746 | 0.90746 | 0.0 | 85.31 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 1.80 Comm | 0.027362 | 0.027362 | 0.027362 | 0.0 | 2.57 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.11 Other | | 0.1083 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406978 -330.32697 -330.32697 205.98613 85.243367 22.037204 510.67783 -330.32697 0 407000 -330.32899 -330.32899 -35.275932 -66.149579 -8.6120007 -31.066216 -330.32899 0 407100 -330.3291 -330.3291 6.180378 -2.6443475 8.3395254 12.845956 -330.3291 0 407200 -330.32911 -330.32911 -0.34860947 1.0059666 -1.0022665 -1.0495285 -330.32911 0 407300 -330.32911 -330.32911 0.00098449 0.0014796995 0.0060104669 -0.0045366964 -330.32911 0 407371 -330.32911 -330.32911 -5.9314707e-06 -0.0051831851 0.0010892009 0.0040761898 -330.32911 0 Loop time of 0.381634 on 1 procs for 393 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326974294 -330.329114533 -330.329114533 Force two-norm initial, final = 0.66801 8.30331e-06 Force max component initial, final = 0.632564 6.42178e-06 Final line search alpha, max atom move = 1 6.42178e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29388 | 0.29388 | 0.29388 | 0.0 | 77.01 Neigh | 0.039855 | 0.039855 | 0.039855 | 0.0 | 10.44 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 3.39 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.12 Other | | 0.03444 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407371 -330.27874 -330.27874 310.72145 46.153925 46.482743 839.52768 -330.27874 0 407400 -330.28362 -330.28362 -48.996104 -164.61049 -26.036627 43.658808 -330.28362 0 407500 -330.28385 -330.28385 0.46213839 -2.3579193 3.0920551 0.65227936 -330.28385 0 407600 -330.28386 -330.28386 0.47529028 0.36924862 0.58487725 0.47174497 -330.28386 0 407700 -330.28386 -330.28386 -0.06846446 -0.15600683 0.12220312 -0.17158968 -330.28386 0 407800 -330.28386 -330.28386 -0.0077663432 -0.01016045 -0.0069126124 -0.0062259673 -330.28386 0 407900 -330.28386 -330.28386 -0.00014564783 -0.00024909003 0.00024954734 -0.0004374008 -330.28386 0 408000 -330.28386 -330.28386 3.2734666e-07 8.6839695e-05 -7.7813307e-06 -7.8076324e-05 -330.28386 0 408063 -330.28386 -330.28386 -2.3167974e-07 6.1615337e-07 1.3195184e-07 -1.4431444e-06 -330.28386 0 Loop time of 0.591337 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278735822 -330.283855542 -330.283855542 Force two-norm initial, final = 1.08508 3.8086e-09 Force max component initial, final = 1.04007 1.78753e-09 Final line search alpha, max atom move = 1 1.78753e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48451 | 0.48451 | 0.48451 | 0.0 | 81.93 Neigh | 0.031506 | 0.031506 | 0.031506 | 0.0 | 5.33 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.12 Other | | 0.05571 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408063 -330.21624 -330.21624 346.74248 -14.205286 58.533196 995.89953 -330.21624 0 408100 -330.22288 -330.22288 20.752097 -3.5916685 -21.449277 87.297237 -330.22288 0 408200 -330.22309 -330.22309 1.6527262 1.8948819 1.8475884 1.2157083 -330.22309 0 408300 -330.2231 -330.2231 0.17681695 0.79841628 0.31894751 -0.58691292 -330.2231 0 408400 -330.2231 -330.2231 0.071359949 0.11982259 0.24390144 -0.14964418 -330.2231 0 408500 -330.2231 -330.2231 0.0031151251 0.028617752 -0.04834414 0.029071764 -330.2231 0 408600 -330.2231 -330.2231 0.0037093904 -0.028594126 -0.0091126943 0.048834991 -330.2231 0 408700 -330.2231 -330.2231 0.0017443367 0.0013254148 -0.0011183419 0.0050259371 -330.2231 0 408800 -330.2231 -330.2231 -4.0502613e-05 0.00048451222 -0.00088032528 0.00027430522 -330.2231 0 408900 -330.2231 -330.2231 3.2271898e-08 3.9319244e-08 3.9100219e-08 1.8396233e-08 -330.2231 0 408905 -330.2231 -330.2231 5.2041886e-08 3.1774397e-08 6.1409932e-08 6.294133e-08 -330.2231 0 Loop time of 0.870847 on 1 procs for 842 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216241077 -330.223099331 -330.223099331 Force two-norm initial, final = 1.28575 6.62781e-10 Force max component initial, final = 1.23407 1.52734e-10 Final line search alpha, max atom move = 1 1.52734e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72501 | 0.72501 | 0.72501 | 0.0 | 83.25 Neigh | 0.03901 | 0.03901 | 0.03901 | 0.0 | 4.48 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 4.42 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.10 Other | | 0.06733 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408905 -330.14657 -330.14657 353.21299 -60.578119 65.944217 1054.2729 -330.14657 0 409000 -330.15394 -330.15394 4.6139902 10.674973 4.6635607 -1.4965634 -330.15394 0 409100 -330.15398 -330.15398 0.060056307 0.58196051 -1.6860389 1.2842473 -330.15398 0 409200 -330.15398 -330.15398 -0.22165345 -0.57161704 -0.56551208 0.47216879 -330.15398 0 409300 -330.15398 -330.15398 0.036894147 0.21181015 0.038492354 -0.13962007 -330.15398 0 409400 -330.15398 -330.15398 0.0054904697 0.11909217 0.078509547 -0.18113031 -330.15398 0 409500 -330.15398 -330.15398 0.009722083 0.038594869 0.017405784 -0.026834404 -330.15398 0 409600 -330.15398 -330.15398 0.0058564976 0.010597211 0.0093093748 -0.0023370925 -330.15398 0 409700 -330.15398 -330.15398 -0.00021772507 0.00028184067 -0.00076251959 -0.0001724963 -330.15398 0 409733 -330.15398 -330.15398 -8.5934265e-07 2.5938497e-06 -3.0782797e-06 -2.093598e-06 -330.15398 0 Loop time of 1.24728 on 1 procs for 828 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.146567428 -330.153978048 -330.153978048 Force two-norm initial, final = 1.36286 1.9162e-08 Force max component initial, final = 1.30672 3.86959e-09 Final line search alpha, max atom move = 1 3.86959e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 82.45 Neigh | 0.041421 | 0.041421 | 0.041421 | 0.0 | 3.32 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 3.89 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.07 Other | | 0.1279 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409733 -330.07562 -330.07562 346.50531 -81.711958 71.942112 1049.2858 -330.07562 0 409800 -330.08265 -330.08265 -9.1006858 14.977665 -23.527693 -18.75203 -330.08265 0 409900 -330.08273 -330.08273 0.51118583 0.71981868 0.92600993 -0.11227112 -330.08273 0 410000 -330.08273 -330.08273 1.0906656 0.91281319 -0.089121394 2.4483051 -330.08273 0 410100 -330.08273 -330.08273 0.56705393 -1.0864027 0.53851595 2.2490486 -330.08273 0 410200 -330.08273 -330.08273 -0.050652672 0.010670324 -0.037634662 -0.12499368 -330.08273 0 410300 -330.08273 -330.08273 -0.054200575 -0.040847387 -0.20009746 0.078343119 -330.08273 0 410400 -330.08273 -330.08273 0.011017431 0.03719008 0.03908455 -0.043222336 -330.08273 0 410431 -330.08273 -330.08273 -0.011581064 -0.0069474816 -0.0068973524 -0.020898358 -330.08273 0 Loop time of 0.759423 on 1 procs for 698 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075622302 -330.082727329 -330.082727329 Force two-norm initial, final = 1.35766 3.61489e-05 Force max component initial, final = 1.30086 2.59033e-05 Final line search alpha, max atom move = 1 2.59033e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60013 | 0.60013 | 0.60013 | 0.0 | 79.02 Neigh | 0.035364 | 0.035364 | 0.035364 | 0.0 | 4.66 Comm | 0.019359 | 0.019359 | 0.019359 | 0.0 | 2.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.10 Other | | 0.1037 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410431 -330.00813 -330.00813 332.27122 -78.090336 76.973578 997.93043 -330.00813 0 410500 -330.01425 -330.01425 0.30377461 -0.047939523 1.2511718 -0.29190846 -330.01425 0 410600 -330.01437 -330.01437 0.53576678 0.30615349 2.8379831 -1.5368362 -330.01437 0 410700 -330.01437 -330.01437 -0.016732386 0.036852564 -0.047897346 -0.039152377 -330.01437 0 410800 -330.01438 -330.01438 -0.00021043458 -0.0015435379 0.0010758641 -0.00016362995 -330.01438 0 410900 -330.01438 -330.01438 3.6596232e-08 1.0333395e-07 7.4687542e-09 -1.014014e-09 -330.01438 0 410945 -330.01438 -330.01438 5.5979335e-07 4.9771145e-07 4.8874918e-07 6.9291942e-07 -330.01438 0 Loop time of 0.477806 on 1 procs for 514 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 = -330.00812914 -330.014375011 -330.014375011 Force two-norm initial, final = 1.29087 1.22983e-09 Force max component initial, final = 1.2375 8.59115e-10 Final line search alpha, max atom move = 1 8.59115e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36376 | 0.36376 | 0.36376 | 0.0 | 76.13 Neigh | 0.052341 | 0.052341 | 0.052341 | 0.0 | 10.95 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 3.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.12 Other | | 0.04621 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410945 -329.94759 -329.94759 308.51575 -61.722898 78.773205 908.49693 -329.94759 0 411000 -329.95258 -329.95258 -35.454865 4.3395744 -91.197101 -19.507067 -329.95258 0 411100 -329.95264 -329.95264 -2.1443151 -6.3374223 -1.9377939 1.8422707 -329.95264 0 411200 -329.95264 -329.95264 -0.14936328 -0.044752018 -0.18937516 -0.21396266 -329.95264 0 411300 -329.95264 -329.95264 -0.00083952253 0.0044600823 -0.0078356906 0.00085704071 -329.95264 0 411357 -329.95264 -329.95264 -0.0034986005 -0.018467599 -0.041699492 0.04967129 -329.95264 0 Loop time of 0.672471 on 1 procs for 412 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 = -329.947586956 -329.952644506 -329.952644506 Force two-norm initial, final = 1.1742 8.3919e-05 Force max component initial, final = 1.12688 6.1603e-05 Final line search alpha, max atom move = 1 6.1603e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57584 | 0.57584 | 0.57584 | 0.0 | 85.63 Neigh | 0.02312 | 0.02312 | 0.02312 | 0.0 | 3.44 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 3.47 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.06 Other | | 0.0497 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 59 Dangerous builds = 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 : 411357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411357 -329.89604 -329.89604 269.36932 -51.340532 73.197826 786.25068 -329.89604 0 411400 -329.89967 -329.89967 -19.750958 -15.648687 -28.111514 -15.492672 -329.89967 0 411500 -329.89976 -329.89976 -0.29745583 -0.5779051 -0.68135077 0.36688839 -329.89976 0 411600 -329.89976 -329.89976 -0.81233175 -0.36919476 -0.55544711 -1.5123534 -329.89976 0 411700 -329.89976 -329.89976 -0.10109225 -0.13262202 -0.08013467 -0.090520046 -329.89976 0 411800 -329.89976 -329.89976 0.00024752176 -0.0012296194 -0.0074859992 0.0094581838 -329.89976 0 411870 -329.89976 -329.89976 5.9215373e-05 6.4329905e-06 2.2621258e-05 0.00014859187 -329.89976 0 Loop time of 0.865298 on 1 procs for 513 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896035877 -329.899756347 -329.899756347 Force two-norm initial, final = 1.01575 6.47952e-07 Force max component initial, final = 0.975488 1.8745e-07 Final line search alpha, max atom move = 1 1.8745e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70553 | 0.70553 | 0.70553 | 0.0 | 81.54 Neigh | 0.053641 | 0.053641 | 0.053641 | 0.0 | 6.20 Comm | 0.030071 | 0.030071 | 0.030071 | 0.0 | 3.48 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.07 Other | | 0.07539 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 411870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411870 -329.85415 -329.85415 218.30812 -46.869166 60.747822 641.04571 -329.85415 0 411900 -329.85644 -329.85644 2.0549594 -2.2684446 2.3197358 6.1135871 -329.85644 0 412000 -329.85659 -329.85659 0.6272622 -0.011272685 0.51490988 1.3781494 -329.85659 0 412100 -329.85659 -329.85659 0.076459323 0.24956361 0.19564203 -0.21582767 -329.85659 0 412200 -329.85659 -329.85659 0.19203386 0.19612991 0.26117709 0.11879458 -329.85659 0 412300 -329.85659 -329.85659 9.5676164e-05 8.90375e-05 5.0893776e-05 0.00014709721 -329.85659 0 412336 -329.85659 -329.85659 -1.671631e-05 4.0624985e-05 8.1110493e-05 -0.00017188441 -329.85659 0 Loop time of 0.478584 on 1 procs for 466 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 = -329.854145274 -329.856587565 -329.856587565 Force two-norm initial, final = 0.828078 2.45588e-07 Force max component initial, final = 0.795511 2.13284e-07 Final line search alpha, max atom move = 1 2.13284e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38204 | 0.38204 | 0.38204 | 0.0 | 79.83 Neigh | 0.05078 | 0.05078 | 0.05078 | 0.0 | 10.61 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 2.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.03312 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412336 -329.82211 -329.82211 167.04522 -30.666045 45.573601 486.22809 -329.82211 0 412400 -329.82348 -329.82348 -9.8137639 0.81807825 -25.480914 -4.7784561 -329.82348 0 412500 -329.8235 -329.8235 0.015845047 0.12424113 0.010579134 -0.087285121 -329.8235 0 412600 -329.8235 -329.8235 -0.14810449 0.11948454 -0.31828812 -0.24550988 -329.8235 0 412700 -329.8235 -329.8235 -0.1989335 0.064083067 0.31063415 -0.97151771 -329.8235 0 412800 -329.8235 -329.8235 -0.030776134 -0.090162972 0.082915104 -0.085080535 -329.8235 0 412900 -329.8235 -329.8235 0.0044078963 -0.027007773 0.0086907215 0.03154074 -329.8235 0 412943 -329.8235 -329.8235 0.0070804545 0.00071342527 0.010870234 0.0096577045 -329.8235 0 Loop time of 0.460344 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822107069 -329.823502341 -329.823502341 Force two-norm initial, final = 0.627239 1.9915e-05 Force max component initial, final = 0.6035 1.34938e-05 Final line search alpha, max atom move = 1 1.34938e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 82.11 Neigh | 0.025603 | 0.025603 | 0.025603 | 0.0 | 5.56 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 3.17 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.13 Other | | 0.04143 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412943 -329.80045 -329.80045 118.39182 -2.6208678 30.411798 327.38452 -329.80045 0 413000 -329.80107 -329.80107 4.7789404 4.8084163 4.8207692 4.7076357 -329.80107 0 413100 -329.80109 -329.80109 -1.8965996 -1.122945 -2.4120068 -2.154847 -329.80109 0 413200 -329.80109 -329.80109 0.13211074 -0.29373427 0.57878429 0.11128218 -329.80109 0 413300 -329.80109 -329.80109 -0.040336948 -0.062369424 -0.042450854 -0.016190565 -329.80109 0 413400 -329.80109 -329.80109 -0.0041464621 -0.0068958172 -0.0093250415 0.0037814724 -329.80109 0 413500 -329.80109 -329.80109 -0.0069671409 -0.0061313746 -0.0062634133 -0.0085066349 -329.80109 0 413600 -329.80109 -329.80109 -0.0019514311 -0.0051558636 -0.010375004 0.0096765746 -329.80109 0 413637 -329.80109 -329.80109 0.0022374747 -0.0048179263 0.004040665 0.0074896854 -329.80109 0 Loop time of 0.527405 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.800454264 -329.801087612 -329.801087612 Force two-norm initial, final = 0.421327 1.22864e-05 Force max component initial, final = 0.406404 9.29721e-06 Final line search alpha, max atom move = 1 9.29721e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4431 | 0.4431 | 0.4431 | 0.0 | 84.02 Neigh | 0.017413 | 0.017413 | 0.017413 | 0.0 | 3.30 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 3.09 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.12 Other | | 0.04983 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 413637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413637 -329.78994 -329.78994 62.855186 11.624925 15.386166 161.55447 -329.78994 0 413700 -329.7901 -329.7901 -5.2757613 -8.4199236 -1.6510107 -5.7563497 -329.7901 0 413800 -329.79011 -329.79011 -1.1831248 -1.4707805 -1.6466073 -0.4319867 -329.79011 0 413900 -329.79011 -329.79011 0.018578176 0.21192775 -0.06272124 -0.093471983 -329.79011 0 414000 -329.79011 -329.79011 0.02941043 0.47870438 -0.14772293 -0.24275017 -329.79011 0 414100 -329.79011 -329.79011 0.00084715646 0.00040522275 0.0023236962 -0.00018744956 -329.79011 0 414200 -329.79011 -329.79011 -0.00079596671 -0.0010334235 -0.00053103063 -0.00082344596 -329.79011 0 414300 -329.79011 -329.79011 1.0695782e-06 2.6705723e-06 -1.9848988e-06 2.523061e-06 -329.79011 0 414400 -329.79011 -329.79011 5.2066721e-08 2.7948421e-07 3.3129485e-07 -4.5457889e-07 -329.79011 0 414491 -329.79011 -329.79011 -6.169464e-08 -7.3677763e-08 -4.2323903e-08 -6.9082254e-08 -329.79011 0 Loop time of 0.923946 on 1 procs for 854 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789944818 -329.790105582 -329.790105582 Force two-norm initial, final = 0.208523 1.362e-10 Force max component initial, final = 0.200569 9.14755e-11 Final line search alpha, max atom move = 1 9.14755e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74753 | 0.74753 | 0.74753 | 0.0 | 80.91 Neigh | 0.013224 | 0.013224 | 0.013224 | 0.0 | 1.43 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 2.11 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.1427 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 414491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414491 -329.79097 -329.79097 -3.6410432 -0.61836793 0.068058704 -10.37282 -329.79097 0 414500 -329.79098 -329.79098 -10.381859 -21.998933 -8.0348704 -1.1117736 -329.79098 0 414600 -329.79098 -329.79098 -1.5778145 -2.7980053 0.88558144 -2.8210195 -329.79098 0 414700 -329.79098 -329.79098 0.0019994455 0.0075893186 -0.0065976738 0.0050066918 -329.79098 0 414800 -329.79098 -329.79098 0.0024436625 -0.0067706616 0.013278182 0.00082346726 -329.79098 0 414900 -329.79098 -329.79098 1.8553298e-06 -3.8624469e-06 1.7005875e-05 -7.5774389e-06 -329.79098 0 415000 -329.79098 -329.79098 8.4823829e-10 2.7442058e-09 -5.5091295e-09 5.3096385e-09 -329.79098 0 415036 -329.79098 -329.79098 2.5485013e-09 1.4874516e-08 -6.5084761e-09 -7.2053602e-10 -329.79098 0 Loop time of 0.395569 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.790965189 -329.790981387 -329.790981387 Force two-norm initial, final = 0.0212551 2.11631e-11 Force max component initial, final = 0.0128785 1.84677e-11 Final line search alpha, max atom move = 1 1.84677e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34317 | 0.34317 | 0.34317 | 0.0 | 86.75 Neigh | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.50 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.03821 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415036 -329.80335 -329.80335 -66.689203 -9.0389545 -14.881775 -176.14688 -329.80335 0 415100 -329.80356 -329.80356 14.907076 9.6266994 19.118328 15.976202 -329.80356 0 415200 -329.80357 -329.80357 0.11835705 -0.47623561 -0.1139736 0.94528037 -329.80357 0 415300 -329.80357 -329.80357 0.012800073 -0.1600993 0.047981803 0.15051771 -329.80357 0 415400 -329.80357 -329.80357 0.024175777 0.059078381 -0.014132493 0.027581443 -329.80357 0 415500 -329.80357 -329.80357 -0.0023451213 -0.0018273096 0.0016676634 -0.0068757177 -329.80357 0 415600 -329.80357 -329.80357 1.0330362e-06 -1.3503816e-05 1.9566818e-05 -2.963893e-06 -329.80357 0 415700 -329.80357 -329.80357 1.5912454e-06 1.0710276e-06 1.8471701e-06 1.8555384e-06 -329.80357 0 415800 -329.80357 -329.80357 -1.5794281e-08 -2.8507674e-08 -1.5952263e-08 -2.9229064e-09 -329.80357 0 415872 -329.80357 -329.80357 -1.4477699e-09 -1.8689659e-10 -2.2313124e-09 -1.9251008e-09 -329.80357 0 Loop time of 0.622882 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.803346932 -329.803567013 -329.803567013 Force two-norm initial, final = 0.228276 4.23915e-12 Force max component initial, final = 0.218697 2.77013e-12 Final line search alpha, max atom move = 1 2.77013e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53128 | 0.53128 | 0.53128 | 0.0 | 85.29 Neigh | 0.012245 | 0.012245 | 0.012245 | 0.0 | 1.97 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 3.05 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.13 Other | | 0.05942 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 415872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415872 -329.82648 -329.82648 -116.42478 8.0077381 -29.14614 -328.13594 -329.82648 0 415900 -329.82716 -329.82716 -1.9012949 -3.4024568 -3.5558327 1.2544048 -329.82716 0 416000 -329.8272 -329.8272 -0.085632853 1.3807747 -0.95939823 -0.67827499 -329.8272 0 416100 -329.8272 -329.8272 -0.18927596 -0.63550578 0.41326057 -0.34558268 -329.8272 0 416200 -329.8272 -329.8272 -0.060667984 0.093354799 -0.10515591 -0.17020284 -329.8272 0 416300 -329.8272 -329.8272 -0.087930497 -0.090884128 -0.097503059 -0.075404302 -329.8272 0 416400 -329.8272 -329.8272 -0.0011428688 -0.0059514883 -0.0044127077 0.0069355896 -329.8272 0 416500 -329.8272 -329.8272 -4.4868485e-05 0.00027218104 3.2968654e-05 -0.00043975515 -329.8272 0 416600 -329.8272 -329.8272 3.5365952e-07 -5.6858881e-07 -4.3320158e-07 2.062769e-06 -329.8272 0 416700 -329.8272 -329.8272 -1.1065559e-07 -9.385249e-08 -7.965267e-08 -1.584616e-07 -329.8272 0 416705 -329.8272 -329.8272 1.1893675e-07 1.4174136e-07 4.5765151e-08 1.6930375e-07 -329.8272 0 Loop time of 0.77458 on 1 procs for 833 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 = -329.82647688 -329.827196171 -329.827196171 Force two-norm initial, final = 0.423638 2.80921e-10 Force max component initial, final = 0.407376 2.10194e-10 Final line search alpha, max atom move = 1 2.10194e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63477 | 0.63477 | 0.63477 | 0.0 | 81.95 Neigh | 0.022337 | 0.022337 | 0.022337 | 0.0 | 2.88 Comm | 0.035931 | 0.035931 | 0.035931 | 0.0 | 4.64 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.08063 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 416705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416705 -329.85961 -329.85961 -161.67984 30.213032 -43.33651 -471.91604 -329.85961 0 416800 -329.86108 -329.86108 6.5863158 -1.7985486 8.1185201 13.438976 -329.86108 0 416900 -329.86109 -329.86109 0.13858306 0.17186031 0.12252416 0.12136471 -329.86109 0 417000 -329.86109 -329.86109 0.1798528 -0.28894136 0.03682122 0.79167854 -329.86109 0 417100 -329.86109 -329.86109 -0.023718956 -0.029005741 -0.020649702 -0.021501424 -329.86109 0 417200 -329.86109 -329.86109 -2.2436525e-05 -0.00012532064 0.00015272304 -9.4711974e-05 -329.86109 0 417206 -329.86109 -329.86109 -0.00018205454 0.00062063921 0.0001351999 -0.0013020028 -329.86109 0 Loop time of 0.370875 on 1 procs for 501 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.859605938 -329.861090977 -329.861090977 Force two-norm initial, final = 0.609757 1.84966e-06 Force max component initial, final = 0.585816 1.61634e-06 Final line search alpha, max atom move = 1 1.61634e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30506 | 0.30506 | 0.30506 | 0.0 | 82.25 Neigh | 0.02038 | 0.02038 | 0.02038 | 0.0 | 5.49 Comm | 0.011428 | 0.011428 | 0.011428 | 0.0 | 3.08 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.12 Other | | 0.0335 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 417206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417206 -329.90239 -329.90239 -211.20876 36.23606 -56.994681 -612.86767 -329.90239 0 417300 -329.90491 -329.90491 -0.36413292 0.28910317 2.0115737 -3.3930756 -329.90491 0 417400 -329.90492 -329.90492 -0.93585265 -1.5949861 -1.2858682 0.07329633 -329.90492 0 417500 -329.90492 -329.90492 -0.17020452 -0.12207273 -0.88340776 0.49486693 -329.90492 0 417600 -329.90492 -329.90492 0.0021176176 0.1389324 -0.43891368 0.30633413 -329.90492 0 417667 -329.90492 -329.90492 -0.0055948623 0.061668834 -0.041084678 -0.037368743 -329.90492 0 Loop time of 0.368832 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.902387469 -329.904918811 -329.904918811 Force two-norm initial, final = 0.791166 0.000112631 Force max component initial, final = 0.760678 7.65205e-05 Final line search alpha, max atom move = 1 7.65205e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30129 | 0.30129 | 0.30129 | 0.0 | 81.69 Neigh | 0.020777 | 0.020777 | 0.020777 | 0.0 | 5.63 Comm | 0.011896 | 0.011896 | 0.011896 | 0.0 | 3.23 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.03434 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417667 -329.95488 -329.95488 -259.66693 33.28786 -67.158793 -745.12987 -329.95488 0 417700 -329.95846 -329.95846 -51.203961 -151.47224 2.7944871 -4.9341265 -329.95846 0 417800 -329.95868 -329.95868 -1.1717008 -1.4974808 -1.3071895 -0.71043215 -329.95868 0 417900 -329.95868 -329.95868 -0.6371047 -0.87642636 -0.025788777 -1.009099 -329.95868 0 418000 -329.95868 -329.95868 -0.72401332 -1.0387743 -0.0020977962 -1.1311679 -329.95868 0 418100 -329.95868 -329.95868 -0.36175812 -0.23703929 -0.4719451 -0.37628998 -329.95868 0 418148 -329.95868 -329.95868 -0.078439242 -0.085011289 -0.049869252 -0.10043719 -329.95868 0 Loop time of 0.476175 on 1 procs for 481 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.954877236 -329.958682098 -329.958682098 Force two-norm initial, final = 0.960492 0.000183656 Force max component initial, final = 0.924662 0.00012465 Final line search alpha, max atom move = 1 0.00012465 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39137 | 0.39137 | 0.39137 | 0.0 | 82.19 Neigh | 0.026415 | 0.026415 | 0.026415 | 0.0 | 5.55 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.54 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.0457 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418148 -330.01668 -330.01668 -293.73652 40.816392 -70.00015 -852.02581 -330.01668 0 418200 -330.02164 -330.02164 -19.801637 -54.539589 24.109767 -28.975088 -330.02164 0 418300 -330.02178 -330.02178 4.6019827 2.0238766 9.9738915 1.8081799 -330.02178 0 418400 -330.02178 -330.02178 -0.15770907 -0.005648279 -0.21907301 -0.24840593 -330.02178 0 418500 -330.02178 -330.02178 0.091212209 0.067848401 0.094243583 0.11154464 -330.02178 0 418600 -330.02178 -330.02178 0.00031962266 0.000293134 0.00034941386 0.00031632012 -330.02178 0 418700 -330.02178 -330.02178 9.3837509e-06 9.7168675e-05 -5.749564e-05 -1.1521783e-05 -330.02178 0 418800 -330.02178 -330.02178 7.9163293e-07 1.3810648e-06 2.4242343e-07 7.5141057e-07 -330.02178 0 418893 -330.02178 -330.02178 1.8746107e-08 -6.0049243e-09 1.2526881e-08 4.9716364e-08 -330.02178 0 Loop time of 0.620279 on 1 procs for 745 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 = -330.016684291 -330.021783848 -330.021783848 Force two-norm initial, final = 1.09759 6.47311e-11 Force max component initial, final = 1.05706 6.16896e-11 Final line search alpha, max atom move = 1 6.16896e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48794 | 0.48794 | 0.48794 | 0.0 | 78.67 Neigh | 0.055778 | 0.055778 | 0.055778 | 0.0 | 8.99 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 3.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.11 Other | | 0.05684 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418893 -330.08589 -330.08589 -307.94104 58.392461 -66.2729 -915.94267 -330.08589 0 418900 -330.09066 -330.09066 -37.968453 -42.917031 12.33877 -83.327099 -330.09066 0 419000 -330.09201 -330.09201 -51.704242 -67.064243 -67.482491 -20.565993 -330.09201 0 419100 -330.09202 -330.09202 0.36120743 -0.34670545 1.268598 0.16172972 -330.09202 0 419200 -330.09203 -330.09203 -0.39298493 0.5976025 -0.86400909 -0.91254822 -330.09203 0 419300 -330.09203 -330.09203 0.31798278 0.071872303 0.38169298 0.50038307 -330.09203 0 419400 -330.09203 -330.09203 0.035078161 -0.1324972 0.16484504 0.072886638 -330.09203 0 419500 -330.09203 -330.09203 -0.0094629628 -0.013999624 -0.0022505036 -0.012138761 -330.09203 0 419600 -330.09203 -330.09203 -5.4911638e-06 0.0004706078 0.00071779721 -0.0012048785 -330.09203 0 419700 -330.09203 -330.09203 9.7124401e-06 -0.00013039111 1.1890537e-05 0.00014763789 -330.09203 0 419800 -330.09203 -330.09203 -2.0106313e-07 -1.8398752e-07 -2.2922619e-07 -1.8997568e-07 -330.09203 0 419886 -330.09203 -330.09203 -8.1075669e-10 8.3644958e-10 -7.7089858e-11 -3.1916298e-09 -330.09203 0 Loop time of 0.958569 on 1 procs for 993 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 = -330.08589238 -330.092025757 -330.092025757 Force two-norm initial, final = 1.18078 6.60021e-12 Force max component initial, final = 1.13606 3.95941e-12 Final line search alpha, max atom move = 1 3.95941e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79771 | 0.79771 | 0.79771 | 0.0 | 83.22 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 3.06 Comm | 0.023873 | 0.023873 | 0.023873 | 0.0 | 2.49 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.1064 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419886 -330.15865 -330.15865 -306.89489 67.63009 -60.643073 -927.67168 -330.15865 0 419900 -330.16459 -330.16459 1.5186506 81.305723 -11.269812 -65.479959 -330.16459 0 420000 -330.16531 -330.16531 -31.979895 -34.956865 -29.051972 -31.930849 -330.16531 0 420100 -330.16532 -330.16532 0.7337608 0.6778175 0.98458852 0.53887637 -330.16532 0 420200 -330.16532 -330.16532 0.50605691 0.84351224 0.042585861 0.63207262 -330.16532 0 420300 -330.16532 -330.16532 -0.27442261 -0.70686638 -0.83017145 0.71377001 -330.16532 0 420400 -330.16532 -330.16532 -0.07283166 -0.076064198 -0.065379285 -0.077051498 -330.16532 0 420477 -330.16532 -330.16532 0.0014034773 0.0036465139 0.0025093063 -0.0019453884 -330.16532 0 Loop time of 0.732806 on 1 procs for 591 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 = -330.158648852 -330.165321617 -330.165321617 Force two-norm initial, final = 1.19774 6.08779e-06 Force max component initial, final = 1.1503 4.51929e-06 Final line search alpha, max atom move = 1 4.51929e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55552 | 0.55552 | 0.55552 | 0.0 | 75.81 Neigh | 0.06322 | 0.06322 | 0.06322 | 0.0 | 8.63 Comm | 0.041023 | 0.041023 | 0.041023 | 0.0 | 5.60 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.08 Other | | 0.07232 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420477 -330.22938 -330.22938 -293.87555 57.298029 -55.37928 -883.54539 -330.22938 0 420500 -330.23542 -330.23542 -13.779218 82.009418 -71.468451 -51.878622 -330.23542 0 420600 -330.2359 -330.2359 30.549877 30.166027 -0.20331231 61.686916 -330.2359 0 420700 -330.23591 -330.23591 0.63943296 0.5588984 1.2564788 0.10292164 -330.23591 0 420800 -330.23591 -330.23591 0.55292083 0.71961661 0.17227975 0.76686614 -330.23591 0 420900 -330.23591 -330.23591 -0.11264236 -0.15396889 -0.087741061 -0.096217118 -330.23591 0 421000 -330.23591 -330.23591 -0.0025256819 0.0068791202 -0.0054513556 -0.0090048104 -330.23591 0 421100 -330.23591 -330.23591 -0.024628544 -0.010311268 -0.018012762 -0.0455616 -330.23591 0 421200 -330.23591 -330.23591 -0.0016508413 0.0083494715 -0.013691111 0.00038911533 -330.23591 0 421233 -330.23591 -330.23591 0.00037876742 -0.0019968529 -0.0065984304 0.0097315856 -330.23591 0 Loop time of 0.677515 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.229382009 -330.235913644 -330.235913644 Force two-norm initial, final = 1.14208 1.49057e-05 Force max component initial, final = 1.09529 1.20668e-05 Final line search alpha, max atom move = 1 1.20668e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54406 | 0.54406 | 0.54406 | 0.0 | 80.30 Neigh | 0.044487 | 0.044487 | 0.044487 | 0.0 | 6.57 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.12 Other | | 0.06551 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421233 -330.29121 -330.29121 -265.61942 27.552088 -49.80889 -774.60146 -330.29121 0 421300 -330.29662 -330.29662 -4.7279395 9.1502875 -29.6195 6.2853938 -330.29662 0 421400 -330.29672 -330.29672 0.029574039 4.2664368 -2.4120688 -1.7656458 -330.29672 0 421500 -330.29673 -330.29673 -0.53808558 0.3608731 -0.82254798 -1.1525819 -330.29673 0 421600 -330.29673 -330.29673 0.047685617 -0.91504405 0.049741424 1.0083595 -330.29673 0 421700 -330.29673 -330.29673 0.071763811 -0.06188698 0.20265085 0.074527559 -330.29673 0 421800 -330.29673 -330.29673 0.018927409 -0.036919725 0.070485963 0.023215987 -330.29673 0 421900 -330.29673 -330.29673 0.074927079 0.033837779 0.081816678 0.10912678 -330.29673 0 421924 -330.29673 -330.29673 0.018022875 0.0089566301 0.01371347 0.031398524 -330.29673 0 Loop time of 0.654978 on 1 procs for 691 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291211738 -330.296725941 -330.296725941 Force two-norm initial, final = 1.00179 5.23815e-05 Force max component initial, final = 0.960003 3.89226e-05 Final line search alpha, max atom move = 1 3.89226e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5198 | 0.5198 | 0.5198 | 0.0 | 79.36 Neigh | 0.046048 | 0.046048 | 0.046048 | 0.0 | 7.03 Comm | 0.032046 | 0.032046 | 0.032046 | 0.0 | 4.89 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.11 Other | | 0.05624 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421924 -330.33661 -330.33661 -208.3217 -9.9497158 -39.894913 -575.12048 -330.33661 0 422000 -330.34003 -330.34003 -3.3603171 -9.090433 3.8917967 -4.882315 -330.34003 0 422100 -330.34008 -330.34008 -0.49918983 2.8416712 -1.386382 -2.9528587 -330.34008 0 422200 -330.34008 -330.34008 -0.67550408 -0.99040709 -0.2455188 -0.79058636 -330.34008 0 422300 -330.34008 -330.34008 0.019193609 0.029486757 -0.84054743 0.8686415 -330.34008 0 422400 -330.34008 -330.34008 0.0017854358 -0.0012694439 0.028946709 -0.022320957 -330.34008 0 422500 -330.34008 -330.34008 3.4737365e-05 4.0683708e-05 0.00020009176 -0.00013656337 -330.34008 0 422514 -330.34008 -330.34008 -0.00028384925 -0.00028425379 -0.00036740401 -0.00019988996 -330.34008 0 Loop time of 0.744927 on 1 procs for 590 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336607593 -330.340081582 -330.340081582 Force two-norm initial, final = 0.745209 7.87558e-07 Force max component initial, final = 0.712612 4.55152e-07 Final line search alpha, max atom move = 1 4.55152e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62275 | 0.62275 | 0.62275 | 0.0 | 83.60 Neigh | 0.046363 | 0.046363 | 0.046363 | 0.0 | 6.22 Comm | 0.026214 | 0.026214 | 0.026214 | 0.0 | 3.52 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.04884 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 109 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422514 -330.35893 -330.35893 -102.33634 -32.329156 -18.855597 -255.82428 -330.35893 0 422600 -330.35983 -330.35983 5.0363338 -7.8946648 8.3776996 14.625967 -330.35983 0 422700 -330.35984 -330.35984 -0.11235541 0.23849555 -0.73044103 0.15487925 -330.35984 0 422800 -330.35984 -330.35984 -0.26070356 0.16221817 -0.34411146 -0.60021739 -330.35984 0 422900 -330.35984 -330.35984 0.099377991 0.2195215 0.091568566 -0.012956094 -330.35984 0 423000 -330.35984 -330.35984 -0.0018605104 -0.010156762 0.0055161002 -0.00094086965 -330.35984 0 423100 -330.35984 -330.35984 7.0987631e-06 1.2035418e-05 3.4783919e-06 5.7824794e-06 -330.35984 0 423200 -330.35984 -330.35984 4.6686743e-07 -8.3990116e-08 8.8130013e-07 6.0329228e-07 -330.35984 0 423300 -330.35984 -330.35984 1.4269765e-09 -1.4878498e-09 -3.572242e-09 9.3410214e-09 -330.35984 0 423321 -330.35984 -330.35984 5.190704e-08 5.2785271e-08 3.2205736e-08 7.0730112e-08 -330.35984 0 Loop time of 0.973236 on 1 procs for 807 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 = -330.358932744 -330.359844403 -330.359844403 Force two-norm initial, final = 0.337011 1.16644e-10 Force max component initial, final = 0.316921 8.7628e-11 Final line search alpha, max atom move = 1 8.7628e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80186 | 0.80186 | 0.80186 | 0.0 | 82.39 Neigh | 0.051246 | 0.051246 | 0.051246 | 0.0 | 5.27 Comm | 0.020344 | 0.020344 | 0.020344 | 0.0 | 2.09 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.09 Other | | 0.09879 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423321 -330.35358 -330.35358 81.929238 -14.875054 27.465607 233.19716 -330.35358 0 423400 -330.35418 -330.35418 -2.9677239 -6.4016001 -0.15546586 -2.3461056 -330.35418 0 423500 -330.35419 -330.35419 0.60632218 -0.27709981 0.29691588 1.7991505 -330.35419 0 423600 -330.35419 -330.35419 -0.22852177 -0.45533699 -0.26045509 0.03022676 -330.35419 0 423700 -330.35419 -330.35419 2.1166631 1.6915388 1.6219631 3.0364874 -330.35419 0 423800 -330.35419 -330.35419 0.0531833 0.078615111 -0.039321616 0.12025641 -330.35419 0 423900 -330.35419 -330.35419 0.051963856 0.070416365 0.10114041 -0.015665203 -330.35419 0 424000 -330.35419 -330.35419 0.0045490775 0.0047968947 0.00074887141 0.0081014665 -330.35419 0 424100 -330.35419 -330.35419 -0.0001522358 -0.00014804113 -0.00015451282 -0.00015415344 -330.35419 0 424200 -330.35419 -330.35419 -9.6629817e-08 -5.2383954e-07 1.0825374e-07 1.2569635e-07 -330.35419 0 424282 -330.35419 -330.35419 -6.3333793e-09 -6.0026043e-09 9.6975406e-10 -1.3967288e-08 -330.35419 0 Loop time of 1.05431 on 1 procs for 961 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353583332 -330.354192967 -330.354192967 Force two-norm initial, final = 0.306934 2.02102e-11 Force max component initial, final = 0.288859 1.72999e-11 Final line search alpha, max atom move = 1 1.72999e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90456 | 0.90456 | 0.90456 | 0.0 | 85.80 Neigh | 0.019517 | 0.019517 | 0.019517 | 0.0 | 1.85 Comm | 0.024099 | 0.024099 | 0.024099 | 0.0 | 2.29 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.10 Other | | 0.1049 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 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 : 424282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424282 -330.32188 -330.32188 223.58055 -25.652156 72.939964 623.45386 -330.32188 0 424300 -330.32465 -330.32465 -18.366171 -13.302165 -11.093845 -30.702504 -330.32465 0 424400 -330.32486 -330.32486 -4.6183958 -16.809208 10.831111 -7.8770912 -330.32486 0 424500 -330.32486 -330.32486 0.40493169 -0.24852017 1.7646886 -0.30137331 -330.32486 0 424600 -330.32486 -330.32486 -1.1141011 -0.55006651 -1.7941666 -0.99807017 -330.32486 0 424700 -330.32486 -330.32486 -0.029680314 -0.022534721 -0.13610386 0.069597635 -330.32486 0 424800 -330.32486 -330.32486 -0.0062334973 -0.013772902 -0.0047111363 -0.000216454 -330.32486 0 424882 -330.32486 -330.32486 -0.00010527472 -0.00015028309 0.00025389419 -0.00041943525 -330.32486 0 Loop time of 0.572139 on 1 procs for 600 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 = -330.321875731 -330.324862898 -330.324862898 Force two-norm initial, final = 0.809841 9.51287e-07 Force max component initial, final = 0.772316 5.19497e-07 Final line search alpha, max atom move = 1 5.19497e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46097 | 0.46097 | 0.46097 | 0.0 | 80.57 Neigh | 0.041079 | 0.041079 | 0.041079 | 0.0 | 7.18 Comm | 0.017868 | 0.017868 | 0.017868 | 0.0 | 3.12 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.12 Other | | 0.05142 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424882 -330.27273 -330.27273 285.39656 -62.045402 100.03223 818.20286 -330.27273 0 424900 -330.27719 -330.27719 61.99434 113.16666 65.192519 7.6238424 -330.27719 0 425000 -330.27756 -330.27756 -3.1548127 -2.9080642 -3.4851751 -3.0711988 -330.27756 0 425100 -330.27756 -330.27756 1.0225675 2.5514264 0.066811908 0.44946429 -330.27756 0 425200 -330.27756 -330.27756 1.2784256 2.3165359 -0.27296316 1.791704 -330.27756 0 425300 -330.27756 -330.27756 0.67708632 -0.036740272 0.64476963 1.4232296 -330.27756 0 425400 -330.27756 -330.27756 -0.00018904731 -0.00023910352 -0.00057918735 0.00025114893 -330.27756 0 425500 -330.27756 -330.27756 -0.00041606457 -0.00033607148 -0.00055334861 -0.00035877362 -330.27756 0 425600 -330.27756 -330.27756 -1.7668479e-08 -1.3360994e-07 -1.5677746e-07 2.3738197e-07 -330.27756 0 425700 -330.27756 -330.27756 -2.3099333e-09 3.2122443e-09 -5.5760873e-09 -4.565957e-09 -330.27756 0 425730 -330.27756 -330.27756 -6.5673577e-09 -5.63029e-09 -6.6738826e-09 -7.3979004e-09 -330.27756 0 Loop time of 0.734249 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272725507 -330.277561078 -330.277561078 Force two-norm initial, final = 1.0654 1.57373e-11 Force max component initial, final = 1.01373 9.16388e-12 Final line search alpha, max atom move = 1 9.16388e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60764 | 0.60764 | 0.60764 | 0.0 | 82.76 Neigh | 0.029313 | 0.029313 | 0.029313 | 0.0 | 3.99 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 3.18 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.13 Other | | 0.07286 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 68 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 : 425730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425730 -330.21378 -330.21378 307.3764 -92.317859 113.90266 900.5444 -330.21378 0 425800 -330.21934 -330.21934 11.477747 -4.2855232 15.731678 22.987088 -330.21934 0 425900 -330.21941 -330.21941 2.1200333 4.4347907 3.8422387 -1.9169293 -330.21941 0 426000 -330.21941 -330.21941 3.2994607 2.1505316 2.038166 5.7096847 -330.21941 0 426100 -330.21941 -330.21941 0.03730309 0.086226355 -0.0089937167 0.034676633 -330.21941 0 426200 -330.21941 -330.21941 4.0257821e-05 0.00012775513 0.00059147798 -0.00059845965 -330.21941 0 426240 -330.21941 -330.21941 2.5424733e-05 -3.0983434e-05 0.00011025444 -2.9968039e-06 -330.21941 0 Loop time of 0.484864 on 1 procs for 510 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.213782658 -330.219414988 -330.219414988 Force two-norm initial, final = 1.17546 1.63622e-07 Force max component initial, final = 1.11596 1.36648e-07 Final line search alpha, max atom move = 1 1.36648e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39859 | 0.39859 | 0.39859 | 0.0 | 82.21 Neigh | 0.027005 | 0.027005 | 0.027005 | 0.0 | 5.57 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 3.04 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.11 Other | | 0.04387 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 62 Dangerous builds = 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 : 426240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426240 -330.17474 -330.17474 200.32446 52.372688 2.3004549 546.30024 -330.17474 0 426300 -330.17682 -330.17682 2.4243732 2.0711538 3.9739161 1.2280496 -330.17682 0 426400 -330.17684 -330.17684 0.13065633 1.2497994 -0.44198158 -0.41584882 -330.17684 0 426500 -330.17684 -330.17684 0.40310327 0.34945988 0.70473835 0.15511158 -330.17684 0 426600 -330.17684 -330.17684 0.48856963 0.84376847 0.62515364 -0.003213229 -330.17684 0 426700 -330.17684 -330.17684 0.064748444 0.077870816 0.071552571 0.044821945 -330.17684 0 426800 -330.17684 -330.17684 0.0038111476 0.0015837114 0.0055201576 0.0043295739 -330.17684 0 426900 -330.17684 -330.17684 0.0014384867 0.0016421754 0.0014832734 0.0011900113 -330.17684 0 426978 -330.17684 -330.17684 -0.0002639423 -0.00015254099 -0.00037106772 -0.00026821818 -330.17684 0 Loop time of 0.62326 on 1 procs for 738 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.174743415 -330.17684307 -330.17684307 Force two-norm initial, final = 0.707693 6.04457e-07 Force max component initial, final = 0.677122 4.60023e-07 Final line search alpha, max atom move = 1 4.60023e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51841 | 0.51841 | 0.51841 | 0.0 | 83.18 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 3.18 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 3.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.14 Other | | 0.06402 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 48 Dangerous builds = 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 : 426978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426978 -330.10477 -330.10477 320.46828 -96.508286 98.078447 959.83469 -330.10477 0 427000 -330.11038 -330.11038 20.58125 -54.561468 178.18655 -61.881329 -330.11038 0 427100 -330.11078 -330.11078 -17.19518 -8.9593567 -0.97403588 -41.652147 -330.11078 0 427200 -330.11081 -330.11081 -0.77098821 -0.13190488 -2.0650769 -0.11598281 -330.11081 0 427300 -330.11081 -330.11081 -1.069218 -1.0682941 -2.1425819 0.0032221204 -330.11081 0 427400 -330.11081 -330.11081 0.15345078 0.37187345 -0.15761494 0.24609381 -330.11081 0 427500 -330.11081 -330.11081 0.027729309 0.079390978 0.0017192501 0.0020776979 -330.11081 0 427600 -330.11081 -330.11081 0.049389249 -0.046818322 0.099583982 0.095402087 -330.11081 0 427700 -330.11081 -330.11081 0.0003623542 0.011976716 0.0069916822 -0.017881335 -330.11081 0 427756 -330.11081 -330.11081 7.5716496e-05 -0.001985253 -0.0015553059 0.0037677083 -330.11081 0 Loop time of 0.700053 on 1 procs for 778 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 = -330.10476559 -330.110811773 -330.110811773 Force two-norm initial, final = 1.24804 5.63986e-06 Force max component initial, final = 1.18986 4.66973e-06 Final line search alpha, max atom move = 1 4.66973e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54743 | 0.54743 | 0.54743 | 0.0 | 78.20 Neigh | 0.063117 | 0.063117 | 0.063117 | 0.0 | 9.02 Comm | 0.023152 | 0.023152 | 0.023152 | 0.0 | 3.31 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.11 Other | | 0.0654 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427756 -330.04217 -330.04217 306.11977 -86.10838 99.102544 905.36515 -330.04217 0 427800 -330.04724 -330.04724 -26.294167 -34.304625 15.796658 -60.374533 -330.04724 0 427900 -330.0474 -330.0474 -5.7127549 -7.5233568 -6.9496262 -2.6652816 -330.0474 0 428000 -330.04741 -330.04741 0.0090661753 2.6949364 -1.3049002 -1.3628377 -330.04741 0 428100 -330.04741 -330.04741 0.0050311312 0.018314144 0.053218545 -0.056439296 -330.04741 0 428200 -330.04741 -330.04741 0.00092881254 0.0005634898 0.00098945081 0.001233497 -330.04741 0 428300 -330.04741 -330.04741 5.2255984e-06 3.674031e-06 4.1010056e-06 7.9017587e-06 -330.04741 0 428400 -330.04741 -330.04741 3.2283172e-07 1.173456e-07 4.9391675e-07 3.5723281e-07 -330.04741 0 428492 -330.04741 -330.04741 -3.8592611e-08 -3.3110018e-09 -4.7352903e-08 -6.5113928e-08 -330.04741 0 Loop time of 0.667161 on 1 procs for 736 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 = -330.042169349 -330.047408571 -330.047408571 Force two-norm initial, final = 1.17653 1.00461e-10 Force max component initial, final = 1.12259 8.07243e-11 Final line search alpha, max atom move = 1 8.07243e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53453 | 0.53453 | 0.53453 | 0.0 | 80.12 Neigh | 0.035775 | 0.035775 | 0.035775 | 0.0 | 5.36 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 3.22 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.07446 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428492 -329.98619 -329.98619 281.201 -65.132284 95.044267 813.69102 -329.98619 0 428500 -329.98912 -329.98912 189.1193 42.822081 316.00204 208.53377 -329.98912 0 428600 -329.99033 -329.99033 -17.736268 -22.15833 6.2459705 -37.296444 -329.99033 0 428700 -329.99034 -329.99034 0.50628365 0.83047706 0.15976481 0.52860907 -329.99034 0 428800 -329.99034 -329.99034 0.2633479 0.23072098 0.3827406 0.17658214 -329.99034 0 428900 -329.99034 -329.99034 -0.032894691 -0.069118267 -0.095597356 0.066031551 -329.99034 0 429000 -329.99034 -329.99034 0.10154104 0.10813159 0.091713604 0.10477792 -329.99034 0 429100 -329.99034 -329.99034 -3.4889625e-05 0.00048306815 -0.001416424 0.000828687 -329.99034 0 429200 -329.99034 -329.99034 2.2768588e-07 7.4380787e-06 5.4667286e-05 -6.1422307e-05 -329.99034 0 429272 -329.99034 -329.99034 1.4647003e-07 -2.6511304e-07 8.4294897e-08 6.2022824e-07 -329.99034 0 Loop time of 0.645445 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986190185 -329.99033593 -329.99033593 Force two-norm initial, final = 1.05608 8.45921e-10 Force max component initial, final = 1.00916 7.6913e-10 Final line search alpha, max atom move = 1 7.6913e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52957 | 0.52957 | 0.52957 | 0.0 | 82.05 Neigh | 0.030516 | 0.030516 | 0.030516 | 0.0 | 4.73 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 3.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.06364 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429272 -329.93894 -329.93894 241.60132 -50.180214 83.368353 691.61581 -329.93894 0 429300 -329.94173 -329.94173 -7.6055466 -20.363087 -4.9717819 2.5182296 -329.94173 0 429400 -329.94188 -329.94188 7.0997 13.620706 0.73477423 6.9436195 -329.94188 0 429500 -329.94189 -329.94189 0.29424684 0.5049621 0.16383059 0.21394782 -329.94189 0 429600 -329.94189 -329.94189 0.36064708 -0.16848585 0.28321978 0.9672073 -329.94189 0 429700 -329.94189 -329.94189 -0.18740409 -0.1029517 -0.25443576 -0.20482482 -329.94189 0 429800 -329.94189 -329.94189 -0.085896822 -0.073830351 -0.10032658 -0.083533533 -329.94189 0 429900 -329.94189 -329.94189 -0.0049722903 -0.035316363 0.033997575 -0.013598082 -329.94189 0 429978 -329.94189 -329.94189 0.0020445862 0.0021481861 0.0020876268 0.0018979457 -329.94189 0 Loop time of 0.670568 on 1 procs for 706 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.938944033 -329.941892191 -329.941892191 Force two-norm initial, final = 0.896804 9.69941e-06 Force max component initial, final = 0.857947 2.66563e-06 Final line search alpha, max atom move = 1 2.66563e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51841 | 0.51841 | 0.51841 | 0.0 | 77.31 Neigh | 0.059457 | 0.059457 | 0.059457 | 0.0 | 8.87 Comm | 0.034249 | 0.034249 | 0.034249 | 0.0 | 5.11 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.11 Other | | 0.05759 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429978 -329.90131 -329.90131 192.21844 -38.789719 65.576842 549.8682 -329.90131 0 430000 -329.90301 -329.90301 17.718804 115.26085 61.234981 -123.33942 -329.90301 0 430100 -329.90314 -329.90314 -6.9716445 -19.618637 -0.49232238 -0.80397374 -329.90314 0 430200 -329.90315 -329.90315 -0.42023047 0.084955621 -1.3411082 -0.0045388261 -329.90315 0 430300 -329.90315 -329.90315 -0.077271169 0.059210161 -0.32440881 0.03338514 -329.90315 0 430400 -329.90315 -329.90315 4.1552768e-05 0.00019335709 -9.7326986e-06 -5.8966087e-05 -329.90315 0 430500 -329.90315 -329.90315 1.9190229e-06 -5.2089373e-06 1.1099429e-05 -1.3342354e-07 -329.90315 0 430600 -329.90315 -329.90315 -4.5952954e-07 -2.227888e-07 -4.0218782e-07 -7.53612e-07 -329.90315 0 430700 -329.90315 -329.90315 -8.0154431e-09 -1.2355456e-08 -1.5305367e-08 3.6144939e-09 -329.90315 0 430705 -329.90315 -329.90315 8.720347e-09 1.6264043e-08 1.6624687e-08 -6.7276886e-09 -329.90315 0 Loop time of 0.714003 on 1 procs for 727 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901306831 -329.903147737 -329.903147737 Force two-norm initial, final = 0.712196 3.04968e-11 Force max component initial, final = 0.682244 2.063e-11 Final line search alpha, max atom move = 1 2.063e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58648 | 0.58648 | 0.58648 | 0.0 | 82.14 Neigh | 0.045579 | 0.045579 | 0.045579 | 0.0 | 6.38 Comm | 0.02025 | 0.02025 | 0.02025 | 0.0 | 2.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.0608 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430705 -329.87379 -329.87379 143.11254 -16.863327 46.278652 399.92231 -329.87379 0 430800 -329.87475 -329.87475 0.46780561 -1.22075 1.1211667 1.5030001 -329.87475 0 430900 -329.87475 -329.87475 -0.1184882 -0.15618976 -0.17889993 -0.020374906 -329.87475 0 431000 -329.87475 -329.87475 -0.054957747 -0.025914653 -0.018516085 -0.1204425 -329.87475 0 431100 -329.87475 -329.87475 -0.13552755 -0.25427884 -0.21896115 0.066657343 -329.87475 0 431192 -329.87475 -329.87475 -0.00039932821 -0.00068037463 -0.00065598872 0.00013837873 -329.87475 0 Loop time of 0.421079 on 1 procs for 487 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 = -329.873786967 -329.87475132 -329.87475132 Force two-norm initial, final = 0.516541 1.284e-06 Force max component initial, final = 0.49628 8.44443e-07 Final line search alpha, max atom move = 1 8.44443e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.344 | 0.344 | 0.344 | 0.0 | 81.69 Neigh | 0.021964 | 0.021964 | 0.021964 | 0.0 | 5.22 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.06 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.15 Other | | 0.0415 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 431192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431192 -329.85714 -329.85714 92.556875 6.1388645 27.675068 243.85669 -329.85714 0 431200 -329.85739 -329.85739 -35.853859 -100.1835 60.692634 -68.070711 -329.85739 0 431300 -329.85749 -329.85749 -2.4186452 -3.0839368 -1.4371814 -2.7348176 -329.85749 0 431400 -329.85749 -329.85749 0.81749781 0.086891235 0.77777565 1.5878265 -329.85749 0 431500 -329.85749 -329.85749 -0.057244738 -0.37739001 -0.37792635 0.58358214 -329.85749 0 431600 -329.85749 -329.85749 -0.088837948 0.034581801 -0.17820514 -0.1228905 -329.85749 0 431700 -329.85749 -329.85749 -0.18963469 -0.14545487 -0.14109353 -0.28235565 -329.85749 0 431800 -329.85749 -329.85749 -0.076252995 -0.087796033 -0.048853363 -0.09210959 -329.85749 0 431900 -329.85749 -329.85749 0.001468155 0.011133978 -0.0036853665 -0.0030441463 -329.85749 0 432000 -329.85749 -329.85749 0.00074134688 0.00066672875 0.0006915293 0.00086578259 -329.85749 0 432100 -329.85749 -329.85749 1.7195731e-05 1.6537019e-05 1.8873046e-05 1.6177129e-05 -329.85749 0 432200 -329.85749 -329.85749 1.5377092e-08 1.1682811e-08 1.1269249e-08 2.3179216e-08 -329.85749 0 432216 -329.85749 -329.85749 3.2235081e-09 5.0045311e-09 8.1290409e-09 -3.4630477e-09 -329.85749 0 Loop time of 0.878482 on 1 procs for 1024 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.857136489 -329.857493645 -329.857493645 Force two-norm initial, final = 0.314394 1.89924e-11 Force max component initial, final = 0.302649 1.00898e-11 Final line search alpha, max atom move = 1 1.00898e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73603 | 0.73603 | 0.73603 | 0.0 | 83.78 Neigh | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.66 Comm | 0.028009 | 0.028009 | 0.028009 | 0.0 | 3.19 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.13 Other | | 0.08971 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 432216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432216 -329.85201 -329.85201 31.716365 6.5990083 9.4281746 79.121913 -329.85201 0 432300 -329.85205 -329.85205 -4.4046003 -4.5818624 -2.1096989 -6.5222396 -329.85205 0 432400 -329.85205 -329.85205 0.038805036 -0.29175961 -0.26604702 0.67422174 -329.85205 0 432500 -329.85205 -329.85205 -0.12804392 0.12949443 -0.12860918 -0.385017 -329.85205 0 432600 -329.85205 -329.85205 9.8981618e-05 -0.0039299895 0.0063060148 -0.0020790805 -329.85205 0 432700 -329.85205 -329.85205 9.1217853e-07 -1.8327202e-06 7.4719915e-06 -2.9027358e-06 -329.85205 0 432800 -329.85205 -329.85205 3.84637e-07 4.8169933e-07 -2.0959196e-07 8.8180363e-07 -329.85205 0 432900 -329.85205 -329.85205 1.2431111e-08 1.530063e-09 1.5383585e-08 2.0379685e-08 -329.85205 0 432912 -329.85205 -329.85205 8.5079151e-08 7.9336301e-08 1.1203385e-07 6.3867301e-08 -329.85205 0 Loop time of 0.586552 on 1 procs for 696 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852007874 -329.852052871 -329.852052871 Force two-norm initial, final = 0.102708 1.88375e-10 Force max component initial, final = 0.0982058 1.39061e-10 Final line search alpha, max atom move = 1 1.39061e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48828 | 0.48828 | 0.48828 | 0.0 | 83.25 Neigh | 0.011514 | 0.011514 | 0.011514 | 0.0 | 1.96 Comm | 0.027863 | 0.027863 | 0.027863 | 0.0 | 4.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.13 Other | | 0.05801 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 432912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432912 -329.8585 -329.8585 -34.257136 -6.4598827 -8.8188177 -87.492706 -329.8585 0 433000 -329.85858 -329.85858 0.30707712 3.4778563 -1.5458167 -1.0108082 -329.85858 0 433100 -329.85858 -329.85858 -0.64422466 0.00025133359 -1.4642001 -0.46872525 -329.85858 0 433200 -329.85858 -329.85858 -0.053302823 -0.21241286 -0.50646829 0.55897268 -329.85858 0 433300 -329.85858 -329.85858 -6.7496148e-05 -0.0015686854 -0.00096924615 0.0023354431 -329.85858 0 433400 -329.85858 -329.85858 2.5999538e-05 2.5091156e-05 2.4257125e-05 2.8650331e-05 -329.85858 0 433414 -329.85858 -329.85858 5.0000762e-05 8.6810033e-05 4.9728138e-05 1.3464115e-05 -329.85858 0 Loop time of 0.46212 on 1 procs for 502 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 = -329.858504262 -329.858578379 -329.858578379 Force two-norm initial, final = 0.115452 1.2549e-07 Force max component initial, final = 0.108599 1.07749e-07 Final line search alpha, max atom move = 1 1.07749e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39629 | 0.39629 | 0.39629 | 0.0 | 85.75 Neigh | 0.0090852 | 0.0090852 | 0.0090852 | 0.0 | 1.97 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.85 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.04291 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 433414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433414 -329.87618 -329.87618 -90.901005 -1.4716375 -26.87654 -244.35484 -329.87618 0 433500 -329.87661 -329.87661 1.478934 0.67117843 0.56696151 3.198662 -329.87661 0 433600 -329.87661 -329.87661 -0.36871797 -0.15623353 -0.26421976 -0.68570062 -329.87661 0 433700 -329.87661 -329.87661 -0.029213491 -0.006924347 0.0066787167 -0.087394842 -329.87661 0 433800 -329.87661 -329.87661 -0.055171289 0.029089551 -0.039004335 -0.15559908 -329.87661 0 433802 -329.87661 -329.87661 -0.0042507397 -0.016069714 -0.0065399406 0.0098574359 -329.87661 0 Loop time of 0.537235 on 1 procs for 388 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876184177 -329.876612399 -329.876612399 Force two-norm initial, final = 0.316993 5.7375e-05 Force max component initial, final = 0.303291 1.99438e-05 Final line search alpha, max atom move = 1 1.99438e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39406 | 0.39406 | 0.39406 | 0.0 | 73.35 Neigh | 0.059306 | 0.059306 | 0.059306 | 0.0 | 11.04 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 2.00 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.08 Other | | 0.07265 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 433802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433802 -329.90429 -329.90429 -139.02199 19.103959 -45.266 -390.90394 -329.90429 0 433900 -329.90534 -329.90534 1.8807804 -0.08884028 1.3007753 4.4304063 -329.90534 0 434000 -329.90535 -329.90535 0.4517772 1.1222836 -0.0053949796 0.23844296 -329.90535 0 434100 -329.90535 -329.90535 -0.37132469 -0.14906336 -0.75527648 -0.20963425 -329.90535 0 434200 -329.90535 -329.90535 -0.038070615 -0.093427877 0.021099671 -0.041883638 -329.90535 0 434300 -329.90535 -329.90535 -0.0037389575 -0.0030911763 0.017560304 -0.025686 -329.90535 0 434400 -329.90535 -329.90535 -0.00320332 -0.0028662288 -0.0029199922 -0.0038237389 -329.90535 0 434500 -329.90535 -329.90535 -2.6189734e-05 3.4375878e-05 -8.1754801e-05 -3.1190279e-05 -329.90535 0 434600 -329.90535 -329.90535 2.2757998e-08 3.9665102e-07 1.3773563e-07 -4.6611265e-07 -329.90535 0 434687 -329.90535 -329.90535 -4.0229492e-09 -6.7455713e-09 -2.5790705e-09 -2.7442059e-09 -329.90535 0 Loop time of 0.745522 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904290199 -329.905348837 -329.905348837 Force two-norm initial, final = 0.506692 1.19272e-11 Force max component initial, final = 0.485148 8.37046e-12 Final line search alpha, max atom move = 1 8.37046e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61631 | 0.61631 | 0.61631 | 0.0 | 82.67 Neigh | 0.031388 | 0.031388 | 0.031388 | 0.0 | 4.21 Comm | 0.023394 | 0.023394 | 0.023394 | 0.0 | 3.14 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.12 Other | | 0.07341 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434687 -329.94221 -329.94221 -188.3311 31.548754 -63.834187 -532.70787 -329.94221 0 434700 -329.94397 -329.94397 -8.1191889 -6.0851917 -12.909612 -5.3627627 -329.94397 0 434800 -329.94417 -329.94417 -7.783661 -2.5029153 -7.0625626 -13.785505 -329.94417 0 434900 -329.94417 -329.94417 -1.2304539 0.1966449 -2.8689 -1.0191066 -329.94417 0 435000 -329.94417 -329.94417 -0.83263789 -0.070660315 -1.1478809 -1.2793725 -329.94417 0 435100 -329.94417 -329.94417 0.0021792204 -0.0004474853 0.025610586 -0.018625439 -329.94417 0 435200 -329.94417 -329.94417 0.00026437626 0.0027284255 -0.0054441355 0.0035088389 -329.94417 0 435300 -329.94417 -329.94417 -0.00014107691 -0.00011170236 5.935888e-05 -0.00037088723 -329.94417 0 435400 -329.94417 -329.94417 -2.6072065e-07 -6.252364e-06 -2.9302886e-05 3.4773088e-05 -329.94417 0 435500 -329.94417 -329.94417 -5.0474926e-09 6.7979623e-08 -1.291458e-07 4.6023699e-08 -329.94417 0 435507 -329.94417 -329.94417 1.9293706e-08 5.7400082e-08 3.6903075e-08 -3.642204e-08 -329.94417 0 Loop time of 0.708765 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.942212029 -329.944171899 -329.944171899 Force two-norm initial, final = 0.690288 1.03663e-10 Force max component initial, final = 0.661058 7.12126e-11 Final line search alpha, max atom move = 1 7.12126e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 82.48 Neigh | 0.030739 | 0.030739 | 0.030739 | 0.0 | 4.34 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 3.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.12 Other | | 0.06968 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435507 -329.98967 -329.98967 -237.36115 34.23779 -79.608255 -666.71298 -329.98967 0 435600 -329.99274 -329.99274 16.299451 5.2910402 22.468136 21.139178 -329.99274 0 435700 -329.99277 -329.99277 1.0391588 -3.7227419 1.5843071 5.2559111 -329.99277 0 435800 -329.99277 -329.99277 -0.0024638234 0.025116703 0.030755706 -0.063263879 -329.99277 0 435900 -329.99277 -329.99277 0.017306709 0.018567009 0.014938896 0.018414224 -329.99277 0 435969 -329.99277 -329.99277 -0.00013968244 -0.0001902927 -0.00014383186 -8.4922774e-05 -329.99277 0 Loop time of 0.612792 on 1 procs for 462 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 = -329.989672604 -329.992765814 -329.992765814 Force two-norm initial, final = 0.862789 6.35166e-07 Force max component initial, final = 0.827211 2.36027e-07 Final line search alpha, max atom move = 1 2.36027e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50909 | 0.50909 | 0.50909 | 0.0 | 83.08 Neigh | 0.032313 | 0.032313 | 0.032313 | 0.0 | 5.27 Comm | 0.014122 | 0.014122 | 0.014122 | 0.0 | 2.30 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.05668 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3537 ave 3537 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435969 -330.04605 -330.04605 -273.91891 44.852783 -88.150062 -778.45944 -330.04605 0 436000 -330.05014 -330.05014 -48.612753 -30.347398 -27.200117 -88.290744 -330.05014 0 436100 -330.05033 -330.05033 -0.051595002 12.113893 -4.6819916 -7.5866866 -330.05033 0 436200 -330.05033 -330.05033 -0.48753652 -0.95181958 -0.37501434 -0.13577563 -330.05033 0 436300 -330.05033 -330.05033 -0.71291772 0.086924942 -1.5840416 -0.64163647 -330.05033 0 436400 -330.05033 -330.05033 -0.050720407 -0.073542372 0.049074637 -0.12769348 -330.05033 0 436500 -330.05033 -330.05033 -0.038416098 -0.036653919 -0.038002587 -0.040591789 -330.05033 0 436600 -330.05033 -330.05033 -0.008921293 -0.0086406051 -0.010278044 -0.00784523 -330.05033 0 436700 -330.05033 -330.05033 -7.7162474e-05 -1.9697667e-05 -0.00013078818 -8.1001571e-05 -330.05033 0 436800 -330.05033 -330.05033 -2.4544251e-07 -3.6246417e-07 -2.3749116e-07 -1.363722e-07 -330.05033 0 436807 -330.05033 -330.05033 4.4232629e-08 6.0668132e-08 -2.5350492e-08 9.7380247e-08 -330.05033 0 Loop time of 0.734687 on 1 procs for 838 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.046045046 -330.050334304 -330.050334304 Force two-norm initial, final = 1.00657 1.66945e-10 Force max component initial, final = 0.965653 1.20813e-10 Final line search alpha, max atom move = 1 1.20813e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62024 | 0.62024 | 0.62024 | 0.0 | 84.42 Neigh | 0.022297 | 0.022297 | 0.022297 | 0.0 | 3.03 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 2.99 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.13 Other | | 0.06909 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436807 -330.10939 -330.10939 -291.82575 64.641965 -89.041577 -851.07764 -330.10939 0 436900 -330.11463 -330.11463 0.52049447 -2.1541739 3.5211157 0.19454162 -330.11463 0 437000 -330.11467 -330.11467 7.0267405 1.0565364 10.019443 10.004242 -330.11467 0 437100 -330.11468 -330.11468 -0.44286907 -1.5620361 -0.018412457 0.25184132 -330.11468 0 437200 -330.11468 -330.11468 0.26663718 0.090769022 0.44939931 0.2597432 -330.11468 0 437300 -330.11468 -330.11468 0.011558159 0.040550878 -0.096205893 0.090329491 -330.11468 0 437400 -330.11468 -330.11468 0.00078854616 -0.0037829429 0.0069317766 -0.00078319517 -330.11468 0 437500 -330.11468 -330.11468 0.002755444 -0.0012873521 0.0035622773 0.0059914069 -330.11468 0 437577 -330.11468 -330.11468 4.9620798e-05 0.0001188042 -0.00010655035 0.00013660855 -330.11468 0 Loop time of 0.6836 on 1 procs for 770 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.10938909 -330.114681428 -330.114681428 Force two-norm initial, final = 1.10099 2.6519e-07 Force max component initial, final = 1.05548 1.69447e-07 Final line search alpha, max atom move = 1 1.69447e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5457 | 0.5457 | 0.5457 | 0.0 | 79.83 Neigh | 0.049142 | 0.049142 | 0.049142 | 0.0 | 7.19 Comm | 0.02258 | 0.02258 | 0.02258 | 0.0 | 3.30 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.06521 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437577 -330.17605 -330.17605 -293.14141 78.383039 -85.461946 -872.34532 -330.17605 0 437600 -330.18144 -330.18144 42.17229 77.0474 114.28715 -64.817681 -330.18144 0 437700 -330.18188 -330.18188 7.6646414 -1.2608865 19.17874 5.076071 -330.18188 0 437800 -330.1819 -330.1819 -0.35567392 -0.39120553 -0.54603207 -0.12978416 -330.1819 0 437900 -330.1819 -330.1819 -0.059690471 -0.18716112 -0.24437239 0.2524621 -330.1819 0 438000 -330.1819 -330.1819 0.00023648063 -0.0067029377 0.0034877593 0.0039246203 -330.1819 0 438033 -330.1819 -330.1819 -0.0021278684 -0.0035297081 0.00016633487 -0.0030202319 -330.1819 0 Loop time of 0.580775 on 1 procs for 456 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 = -330.176046933 -330.18189972 -330.18189972 Force two-norm initial, final = 1.13016 5.89668e-06 Force max component initial, final = 1.08158 4.37413e-06 Final line search alpha, max atom move = 1 4.37413e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49254 | 0.49254 | 0.49254 | 0.0 | 84.81 Neigh | 0.036267 | 0.036267 | 0.036267 | 0.0 | 6.24 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 2.36 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.08 Other | | 0.0377 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438033 -330.24069 -330.24069 -278.73885 77.06034 -78.663207 -834.61369 -330.24069 0 438100 -330.24631 -330.24631 28.791707 25.893468 44.431364 16.05029 -330.24631 0 438200 -330.24643 -330.24643 2.0466543 6.6105675 7.5560675 -8.0266722 -330.24643 0 438300 -330.24644 -330.24644 -1.126168 -0.98344595 -0.73651354 -1.6585444 -330.24644 0 438400 -330.24644 -330.24644 -1.2241982 -1.2918542 -1.0959583 -1.2847821 -330.24644 0 438500 -330.24644 -330.24644 -0.024447812 0.067726362 0.0076147902 -0.14868459 -330.24644 0 438600 -330.24644 -330.24644 0.010193581 0.011172004 0.0086940465 0.010714692 -330.24644 0 438700 -330.24644 -330.24644 -0.0041298082 -0.010589613 -0.016737726 0.014937914 -330.24644 0 438800 -330.24644 -330.24644 4.7748968e-05 4.6339769e-05 4.9023222e-05 4.7883912e-05 -330.24644 0 438900 -330.24644 -330.24644 -2.3018226e-08 -1.2317901e-07 -3.1615587e-08 8.5739915e-08 -330.24644 0 438903 -330.24644 -330.24644 7.6702528e-09 1.1317588e-08 8.5859507e-09 3.1072203e-09 -330.24644 0 Loop time of 1.04201 on 1 procs for 870 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.240690537 -330.246440367 -330.246440367 Force two-norm initial, final = 1.08286 2.8411e-11 Force max component initial, final = 1.03454 1.40215e-11 Final line search alpha, max atom move = 1 1.40215e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80316 | 0.80316 | 0.80316 | 0.0 | 77.08 Neigh | 0.10803 | 0.10803 | 0.10803 | 0.0 | 10.37 Comm | 0.055068 | 0.055068 | 0.055068 | 0.0 | 5.28 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.08 Other | | 0.07479 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438903 -330.29653 -330.29653 -245.07341 60.808949 -67.762132 -728.26704 -330.29653 0 439000 -330.30129 -330.30129 -18.858366 -24.028928 5.0961628 -37.642334 -330.30129 0 439100 -330.30132 -330.30132 0.74873375 -0.1892291 2.8573182 -0.42188786 -330.30132 0 439200 -330.30132 -330.30132 -0.98801493 0.080863672 -1.0454411 -1.9994673 -330.30132 0 439300 -330.30132 -330.30132 -0.071890328 -0.24874699 0.12059996 -0.087523953 -330.30132 0 439400 -330.30132 -330.30132 -0.023224059 -0.076311472 -0.03399694 0.040636234 -330.30132 0 439500 -330.30132 -330.30132 -0.029520729 -0.089172784 -0.036941024 0.037551621 -330.30132 0 439600 -330.30132 -330.30132 -0.011083326 -0.019879526 -0.0020634303 -0.011307022 -330.30132 0 439700 -330.30132 -330.30132 -6.8776885e-06 -1.295035e-06 -1.1982969e-05 -7.3550616e-06 -330.30132 0 439800 -330.30132 -330.30132 6.4198317e-09 5.1231843e-08 -1.5621802e-07 1.2424568e-07 -330.30132 0 439802 -330.30132 -330.30132 1.7425582e-08 2.9280194e-08 1.7746968e-08 5.2495852e-09 -330.30132 0 Loop time of 0.748039 on 1 procs for 899 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 = -330.296525711 -330.301320684 -330.301320684 Force two-norm initial, final = 0.94573 5.27188e-11 Force max component initial, final = 0.902509 3.62683e-11 Final line search alpha, max atom move = 1 3.62683e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62286 | 0.62286 | 0.62286 | 0.0 | 83.27 Neigh | 0.028904 | 0.028904 | 0.028904 | 0.0 | 3.86 Comm | 0.033689 | 0.033689 | 0.033689 | 0.0 | 4.50 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.11 Other | | 0.06159 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 80 Dangerous builds = 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 : 439802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439802 -330.33591 -330.33591 -181.85965 36.009147 -51.347985 -530.2401 -330.33591 0 439900 -330.33879 -330.33879 19.057238 12.17188 37.744702 7.2551316 -330.33879 0 440000 -330.33882 -330.33882 -1.1674364 -0.37487055 -0.68528671 -2.4421521 -330.33882 0 440100 -330.33882 -330.33882 -0.59881695 0.00078368396 -0.79143014 -1.0058044 -330.33882 0 440200 -330.33882 -330.33882 -0.5050834 -0.29870553 -0.73306706 -0.48347761 -330.33882 0 440300 -330.33882 -330.33882 0.022280875 0.023023512 0.017528985 0.026290128 -330.33882 0 440400 -330.33882 -330.33882 0.00047797449 0.00094180082 -0.00097087766 0.0014630003 -330.33882 0 440500 -330.33882 -330.33882 -1.1130199e-05 0.00031897554 -0.0010105076 0.0006581415 -330.33882 0 440600 -330.33882 -330.33882 -1.0284962e-07 7.0209309e-08 -1.538214e-07 -2.2493678e-07 -330.33882 0 440670 -330.33882 -330.33882 5.9952377e-09 4.710586e-09 8.1185297e-09 5.1565976e-09 -330.33882 0 Loop time of 1.4297 on 1 procs for 868 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335913969 -330.338821207 -330.338821207 Force two-norm initial, final = 0.689529 1.52276e-11 Force max component initial, final = 0.656965 1.00575e-11 Final line search alpha, max atom move = 1 1.00575e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 82.25 Neigh | 0.079037 | 0.079037 | 0.079037 | 0.0 | 5.53 Comm | 0.054465 | 0.054465 | 0.054465 | 0.0 | 3.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.06 Other | | 0.1192 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440670 -330.35205 -330.35205 -71.099804 19.906866 -26.083707 -207.12257 -330.35205 0 440700 -330.35265 -330.35265 -24.279594 -22.991724 -30.62087 -19.226189 -330.35265 0 440800 -330.3527 -330.3527 8.1490767 19.077445 10.183174 -4.8133889 -330.3527 0 440900 -330.35271 -330.35271 -0.27689321 -0.68808269 -0.45100982 0.30841288 -330.35271 0 441000 -330.35271 -330.35271 1.364289 0.96505172 0.90172616 2.2260891 -330.35271 0 441100 -330.35271 -330.35271 -0.032896292 -0.035390907 -0.050945376 -0.012352594 -330.35271 0 441200 -330.35271 -330.35271 -0.00047054729 -0.00044506293 0.00072815526 -0.0016947342 -330.35271 0 441300 -330.35271 -330.35271 -1.3917504e-05 1.3237369e-05 -1.9736653e-05 -3.5253227e-05 -330.35271 0 441343 -330.35271 -330.35271 9.2869817e-05 0.00010408576 8.007085e-05 9.4452843e-05 -330.35271 0 Loop time of 0.917457 on 1 procs for 673 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352053616 -330.352705622 -330.352705622 Force two-norm initial, final = 0.274509 2.0313e-07 Force max component initial, final = 0.256581 1.28918e-07 Final line search alpha, max atom move = 1 1.28918e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78715 | 0.78715 | 0.78715 | 0.0 | 85.80 Neigh | 0.051888 | 0.051888 | 0.051888 | 0.0 | 5.66 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 1.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.07 Other | | 0.06043 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441343 -330.34017 -330.34017 120.94308 40.848551 15.414169 306.56651 -330.34017 0 441400 -330.34108 -330.34108 -12.972242 -26.875741 0.75923353 -12.800219 -330.34108 0 441500 -330.3411 -330.3411 0.062800196 0.3446533 -0.80245386 0.64620114 -330.3411 0 441600 -330.3411 -330.3411 -0.050676964 -0.055163469 -0.05091237 -0.045955055 -330.3411 0 441700 -330.3411 -330.3411 -0.0011055332 0.0056526719 0.0051924184 -0.01416169 -330.3411 0 441800 -330.3411 -330.3411 -4.4457387e-05 -5.0465637e-05 -4.3781499e-05 -3.9125024e-05 -330.3411 0 441900 -330.3411 -330.3411 2.7964543e-08 2.8614216e-08 1.2923466e-08 4.2355949e-08 -330.3411 0 441903 -330.3411 -330.3411 -3.8922794e-09 -3.6790758e-09 -5.2366e-09 -2.7611623e-09 -330.3411 0 Loop time of 0.45234 on 1 procs for 560 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 = -330.340171741 -330.341101842 -330.341101842 Force two-norm initial, final = 0.401766 2.75217e-11 Force max component initial, final = 0.379742 6.4873e-12 Final line search alpha, max atom move = 1 6.4873e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37247 | 0.37247 | 0.37247 | 0.0 | 82.34 Neigh | 0.023928 | 0.023928 | 0.023928 | 0.0 | 5.29 Comm | 0.014015 | 0.014015 | 0.014015 | 0.0 | 3.10 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.11 Other | | 0.04131 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 441903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441903 -330.30216 -330.30216 258.7231 22.132853 48.568435 705.46802 -330.30216 0 442000 -330.30588 -330.30588 0.16421432 1.4756588 -3.0340004 2.0509845 -330.30588 0 442100 -330.3059 -330.3059 -0.41125162 -0.56551646 0.27101444 -0.93925284 -330.3059 0 442200 -330.3059 -330.3059 -0.24462489 -0.3835985 -0.054499432 -0.29577674 -330.3059 0 442300 -330.3059 -330.3059 -0.05641211 -0.53318725 0.051373089 0.31257783 -330.3059 0 442400 -330.3059 -330.3059 -0.020840205 -0.026921219 -0.029519052 -0.0060803433 -330.3059 0 442500 -330.3059 -330.3059 0.021959742 0.01015585 0.065047971 -0.0093245945 -330.3059 0 442600 -330.3059 -330.3059 -0.00069999694 0.0011331606 -0.0045157001 0.0012825487 -330.3059 0 442623 -330.3059 -330.3059 0.00016739454 -0.00014794875 -0.0002901772 0.00094030955 -330.3059 0 Loop time of 0.553728 on 1 procs for 720 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302158436 -330.305899931 -330.305899931 Force two-norm initial, final = 0.911904 5.25026e-06 Force max component initial, final = 0.873944 1.17474e-06 Final line search alpha, max atom move = 1 1.17474e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 82.38 Neigh | 0.02742 | 0.02742 | 0.02742 | 0.0 | 4.95 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 3.20 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05166 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 65 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442623 -330.24718 -330.24718 313.63237 -28.08479 67.419707 901.56219 -330.24718 0 442700 -330.2529 -330.2529 3.7324183 2.818211 1.028154 7.35089 -330.2529 0 442800 -330.25294 -330.25294 -0.13978721 -0.43046643 -0.81664603 0.82775082 -330.25294 0 442900 -330.25294 -330.25294 -0.43507334 -0.5535554 -1.0804431 0.32877844 -330.25294 0 443000 -330.25294 -330.25294 -0.12334321 0.14787574 -0.26466356 -0.25324182 -330.25294 0 443100 -330.25294 -330.25294 -0.013358789 -0.023529375 0.039256121 -0.055803115 -330.25294 0 443200 -330.25294 -330.25294 -0.0037457789 0.0095796422 -0.0054531238 -0.015363855 -330.25294 0 443300 -330.25294 -330.25294 -0.0023174285 -0.0042814235 0.0038642033 -0.0065350652 -330.25294 0 443400 -330.25294 -330.25294 -0.0013785105 -0.00083440699 -0.0009157782 -0.0023853463 -330.25294 0 443440 -330.25294 -330.25294 -2.9007324e-08 -1.7316831e-06 -1.4688843e-06 3.1135454e-06 -330.25294 0 Loop time of 0.69727 on 1 procs for 817 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 = -330.247184935 -330.252941206 -330.252941206 Force two-norm initial, final = 1.16586 6.71434e-09 Force max component initial, final = 1.11708 3.85698e-09 Final line search alpha, max atom move = 1 3.85698e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56937 | 0.56937 | 0.56937 | 0.0 | 81.66 Neigh | 0.029533 | 0.029533 | 0.029533 | 0.0 | 4.24 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 2.96 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.11 Other | | 0.07685 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443440 -330.1828 -330.1828 331.77668 -69.532795 79.613947 985.24888 -330.1828 0 443500 -330.18933 -330.18933 6.3108957 -18.651719 6.8709015 30.713505 -330.18933 0 443600 -330.18941 -330.18941 1.970235 0.51302812 1.0358609 4.361816 -330.18941 0 443700 -330.18941 -330.18941 0.63555577 0.39317654 0.80605491 0.70743586 -330.18941 0 443800 -330.18941 -330.18941 -0.1201389 0.20178528 -0.074551861 -0.48765012 -330.18941 0 443900 -330.18941 -330.18941 -0.062688512 -0.079870377 0.16710692 -0.27530208 -330.18941 0 444000 -330.18941 -330.18941 -0.025779259 -0.0053193852 -0.00085829974 -0.071160093 -330.18941 0 444100 -330.18941 -330.18941 -0.021763022 -0.033979673 -0.034310538 0.0030011442 -330.18941 0 444200 -330.18941 -330.18941 -0.0057098372 -0.017390307 -0.0043637103 0.0046245055 -330.18941 0 444300 -330.18941 -330.18941 -0.00037520746 -0.00029021344 -0.00047431284 -0.0003610961 -330.18941 0 444400 -330.18941 -330.18941 -2.275196e-07 2.6376035e-06 7.3299991e-07 -4.0531622e-06 -330.18941 0 444500 -330.18941 -330.18941 7.7246261e-06 6.7937503e-06 9.1950423e-06 7.1850858e-06 -330.18941 0 444600 -330.18941 -330.18941 3.4140985e-09 -6.5774238e-09 1.4758073e-08 2.0616461e-09 -330.18941 0 444652 -330.18941 -330.18941 -6.9458429e-09 -8.11964e-09 -6.633496e-09 -6.0843926e-09 -330.18941 0 Loop time of 0.936201 on 1 procs for 1212 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 = -330.18280203 -330.189412479 -330.189412479 Force two-norm initial, final = 1.27669 1.51916e-11 Force max component initial, final = 1.22103 1.00678e-11 Final line search alpha, max atom move = 1 1.00678e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78647 | 0.78647 | 0.78647 | 0.0 | 84.01 Neigh | 0.028194 | 0.028194 | 0.028194 | 0.0 | 3.01 Comm | 0.028824 | 0.028824 | 0.028824 | 0.0 | 3.08 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.12 Other | | 0.09136 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444652 -330.11528 -330.11528 331.27128 -90.287817 87.214295 996.88736 -330.11528 0 444700 -330.12169 -330.12169 -14.991939 -22.242659 -28.636104 5.9029475 -330.12169 0 444800 -330.12182 -330.12182 -0.55854661 -3.401172 -0.70570409 2.4312362 -330.12182 0 444900 -330.12182 -330.12182 -0.69775075 -1.0976867 -0.81079076 -0.18477478 -330.12182 0 445000 -330.12182 -330.12182 -0.11640045 -0.16876034 -0.12258484 -0.057856178 -330.12182 0 445100 -330.12182 -330.12182 0.0013402929 -0.018676932 0.017014026 0.005683785 -330.12182 0 445200 -330.12182 -330.12182 1.876742e-05 1.7703585e-05 6.8316749e-05 -2.9718074e-05 -330.12182 0 445300 -330.12182 -330.12182 9.0295826e-07 2.4008183e-07 5.1242076e-06 -2.6554146e-06 -330.12182 0 445366 -330.12182 -330.12182 3.8799391e-08 3.730943e-07 -1.1068243e-06 8.501282e-07 -330.12182 0 Loop time of 0.558784 on 1 procs for 714 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 = -330.115277894 -330.121823181 -330.121823181 Force two-norm initial, final = 1.29356 1.79921e-09 Force max component initial, final = 1.23574 1.37228e-09 Final line search alpha, max atom move = 1 1.37228e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46916 | 0.46916 | 0.46916 | 0.0 | 83.96 Neigh | 0.018454 | 0.018454 | 0.018454 | 0.0 | 3.30 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 3.15 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.14 Other | | 0.05266 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 50 Dangerous builds = 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 : 445366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445366 -330.04964 -330.04964 320.1136 -88.172301 91.238531 957.27458 -330.04964 0 445400 -330.05527 -330.05527 -19.49154 -0.80142221 -41.730605 -15.942593 -330.05527 0 445500 -330.05549 -330.05549 22.005149 -0.38214759 37.629966 28.76763 -330.05549 0 445600 -330.05551 -330.05551 0.76958362 0.79107367 0.47244527 1.0452319 -330.05551 0 445700 -330.05551 -330.05551 -0.025529357 -0.034934695 0.15935945 -0.20101282 -330.05551 0 445800 -330.05551 -330.05551 -0.0097139882 -0.16786681 0.015449098 0.12327575 -330.05551 0 445900 -330.05551 -330.05551 -0.00010570757 -0.0013644062 -5.087224e-05 0.0010981558 -330.05551 0 445985 -330.05551 -330.05551 1.8000912e-05 9.9568071e-06 4.0533193e-05 3.5127367e-06 -330.05551 0 Loop time of 0.50958 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.049642452 -330.055505952 -330.055505952 Force two-norm initial, final = 1.24213 1.87344e-07 Force max component initial, final = 1.18691 5.02666e-08 Final line search alpha, max atom move = 1 5.02666e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41643 | 0.41643 | 0.41643 | 0.0 | 81.72 Neigh | 0.027837 | 0.027837 | 0.027837 | 0.0 | 5.46 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 3.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.04832 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445985 -329.98976 -329.98976 299.6659 -70.093339 91.336557 877.75448 -329.98976 0 446000 -329.99407 -329.99407 -14.793939 145.53703 -122.01848 -67.900363 -329.99407 0 446100 -329.99456 -329.99456 -5.555902 1.7520322 -25.532665 7.1129268 -329.99456 0 446200 -329.99457 -329.99457 -1.8809124 -1.4333058 -2.6704245 -1.5390068 -329.99457 0 446300 -329.99457 -329.99457 -0.22621 -0.15913309 -0.055493214 -0.4640037 -329.99457 0 446400 -329.99457 -329.99457 0.13561585 0.12159955 0.13799374 0.14725427 -329.99457 0 446409 -329.99457 -329.99457 0.0033179268 0.0047583211 0.0063362541 -0.0011407949 -329.99457 0 Loop time of 0.348979 on 1 procs for 424 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 = -329.989757131 -329.994573372 -329.994573372 Force two-norm initial, final = 1.13781 1.77676e-05 Force max component initial, final = 1.08858 7.85971e-06 Final line search alpha, max atom move = 1 7.85971e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27633 | 0.27633 | 0.27633 | 0.0 | 79.18 Neigh | 0.029103 | 0.029103 | 0.029103 | 0.0 | 8.34 Comm | 0.01141 | 0.01141 | 0.01141 | 0.0 | 3.27 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.11 Other | | 0.03166 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 75 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 : 446409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446409 -329.93817 -329.93817 265.22138 -53.626695 84.527729 764.76311 -329.93817 0 446500 -329.94174 -329.94174 4.5098317 6.7852163 6.1477903 0.59648845 -329.94174 0 446600 -329.94176 -329.94176 -1.1226031 -0.42497706 -1.1183012 -1.8245312 -329.94176 0 446700 -329.94176 -329.94176 -1.065943 -0.36336393 -1.0787408 -1.7557244 -329.94176 0 446800 -329.94176 -329.94176 0.037498195 0.051194044 0.26343123 -0.20213069 -329.94176 0 446895 -329.94176 -329.94176 -3.5435088e-05 -0.0022817654 0.0037565383 -0.0015810781 -329.94176 0 Loop time of 0.396587 on 1 procs for 486 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 = -329.938173314 -329.941764291 -329.941764291 Force two-norm initial, final = 0.990496 1.0893e-05 Force max component initial, final = 0.948669 4.66078e-06 Final line search alpha, max atom move = 1 4.66078e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31533 | 0.31533 | 0.31533 | 0.0 | 79.51 Neigh | 0.031022 | 0.031022 | 0.031022 | 0.0 | 7.82 Comm | 0.012929 | 0.012929 | 0.012929 | 0.0 | 3.26 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.11 Other | | 0.03677 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 446895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446895 -329.89604 -329.89604 217.30347 -45.141394 70.097841 626.95395 -329.89604 0 446900 -329.89759 -329.89759 -99.842036 -50.069939 -284.47743 35.021262 -329.89759 0 447000 -329.89841 -329.89841 -2.6601903 -2.9784681 -0.77503763 -4.2270652 -329.89841 0 447100 -329.89842 -329.89842 -1.7349017 -2.2757706 -1.2171282 -1.7118062 -329.89842 0 447200 -329.89842 -329.89842 -0.090982351 -1.0537948 0.96455641 -0.18370862 -329.89842 0 447300 -329.89842 -329.89842 0.35933577 0.21051339 0.41944849 0.44804543 -329.89842 0 447400 -329.89842 -329.89842 -0.066156088 -0.07906416 -0.044679358 -0.074724745 -329.89842 0 447500 -329.89842 -329.89842 0.0066569468 0.0051065109 0.0052404952 0.0096238342 -329.89842 0 447600 -329.89842 -329.89842 -2.606406e-06 -1.7398895e-05 5.7303451e-06 3.8493319e-06 -329.89842 0 447700 -329.89842 -329.89842 -4.7831483e-07 -4.4187224e-07 -4.4724764e-07 -5.4582461e-07 -329.89842 0 447800 -329.89842 -329.89842 1.8613838e-08 1.123938e-08 1.9490318e-08 2.5111816e-08 -329.89842 0 447869 -329.89842 -329.89842 -5.04488e-08 -4.894017e-08 -4.5159201e-08 -5.7247029e-08 -329.89842 0 Loop time of 0.744323 on 1 procs for 974 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896039309 -329.898420033 -329.898420033 Force two-norm initial, final = 0.811545 1.09782e-10 Force max component initial, final = 0.777887 7.10233e-11 Final line search alpha, max atom move = 1 7.10233e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61628 | 0.61628 | 0.61628 | 0.0 | 82.80 Neigh | 0.03285 | 0.03285 | 0.03285 | 0.0 | 4.41 Comm | 0.023563 | 0.023563 | 0.023563 | 0.0 | 3.17 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07054 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447869 -329.86377 -329.86377 166.72884 -29.31612 52.255408 477.24724 -329.86377 0 447900 -329.86507 -329.86507 -9.4938717 -9.778947 -11.659569 -7.0430993 -329.86507 0 448000 -329.86514 -329.86514 0.22265199 -2.1452665 1.0670569 1.7461657 -329.86514 0 448100 -329.86514 -329.86514 -0.37357261 -0.1483065 -0.41192088 -0.56049045 -329.86514 0 448200 -329.86514 -329.86514 0.011277338 0.0051126092 0.00096623096 0.027753172 -329.86514 0 448300 -329.86514 -329.86514 -1.1546909e-07 1.6160735e-05 -1.8339671e-05 1.832529e-06 -329.86514 0 448305 -329.86514 -329.86514 -1.2961393e-08 8.9430303e-08 5.1541028e-08 -1.7985551e-07 -329.86514 0 Loop time of 0.355194 on 1 procs for 436 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 = -329.863774143 -329.865139905 -329.865139905 Force two-norm initial, final = 0.616702 5.8381e-09 Force max component initial, final = 0.592247 1.15834e-09 Final line search alpha, max atom move = 0.5 5.79172e-10 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28852 | 0.28852 | 0.28852 | 0.0 | 81.23 Neigh | 0.020849 | 0.020849 | 0.020849 | 0.0 | 5.87 Comm | 0.011517 | 0.011517 | 0.011517 | 0.0 | 3.24 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.12 Other | | 0.0338 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448305 -329.84197 -329.84197 117.94134 -2.9846384 34.518945 322.2897 -329.84197 0 448400 -329.84258 -329.84258 2.2961153 2.257252 5.0303251 -0.3992311 -329.84258 0 448500 -329.84259 -329.84259 0.26967288 0.10576431 0.30849277 0.39476157 -329.84259 0 448600 -329.84259 -329.84259 0.26494894 0.051937649 -0.08712617 0.83003534 -329.84259 0 448700 -329.84259 -329.84259 -0.49325521 0.36225296 -1.2315739 -0.61044469 -329.84259 0 448800 -329.84259 -329.84259 0.005103861 0.0056842075 0.0043835913 0.005243784 -329.84259 0 448900 -329.84259 -329.84259 -0.00011905554 -8.1978963e-05 -0.00016799193 -0.00010719572 -329.84259 0 449000 -329.84259 -329.84259 8.8009916e-09 -1.3296172e-08 -5.4015049e-09 4.5100652e-08 -329.84259 0 Loop time of 0.54497 on 1 procs for 695 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.8419675 -329.842587093 -329.842587093 Force two-norm initial, final = 0.415304 7.42098e-11 Force max component initial, final = 0.400007 5.59749e-11 Final line search alpha, max atom move = 1 5.59749e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45658 | 0.45658 | 0.45658 | 0.0 | 83.78 Neigh | 0.022112 | 0.022112 | 0.022112 | 0.0 | 4.06 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 2.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.11 Other | | 0.04928 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 449000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449000 -329.83139 -329.83139 62.468939 10.436458 17.29681 159.67355 -329.83139 0 449100 -329.83154 -329.83154 -1.3614151 -0.81183402 1.1243243 -4.3967357 -329.83154 0 449200 -329.83155 -329.83155 0.35416985 0.3552458 -0.044942354 0.75220611 -329.83155 0 449300 -329.83155 -329.83155 0.031948002 0.022060786 0.026668005 0.047115216 -329.83155 0 449400 -329.83155 -329.83155 -0.081970278 -0.15136418 -0.097664382 0.0031177264 -329.83155 0 449500 -329.83155 -329.83155 0.00099356788 -0.007330204 -0.0017644892 0.012075397 -329.83155 0 449600 -329.83155 -329.83155 0.00072297704 0.00059420969 0.00186451 -0.00028978854 -329.83155 0 449700 -329.83155 -329.83155 -1.159893e-05 6.7381318e-05 0.00016331783 -0.00026549593 -329.83155 0 449800 -329.83155 -329.83155 -1.8560669e-09 -5.3591983e-08 -2.1799857e-08 6.9823639e-08 -329.83155 0 449900 -329.83155 -329.83155 1.6628585e-08 -1.1656541e-08 3.3435274e-08 2.8107023e-08 -329.83155 0 450000 -329.83155 -329.83155 3.5853106e-09 6.9286353e-09 4.4931102e-09 -6.6581375e-10 -329.83155 0 450025 -329.83155 -329.83155 9.6624694e-10 1.6513494e-10 1.2731187e-09 1.4604872e-09 -329.83155 0 Loop time of 0.77008 on 1 procs for 1025 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.831389597 -329.831545426 -329.831545426 Force two-norm initial, final = 0.206081 2.68697e-12 Force max component initial, final = 0.198198 1.81285e-12 Final line search alpha, max atom move = 1 1.81285e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65312 | 0.65312 | 0.65312 | 0.0 | 84.81 Neigh | 0.015392 | 0.015392 | 0.015392 | 0.0 | 2.00 Comm | 0.024107 | 0.024107 | 0.024107 | 0.0 | 3.13 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.07631 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 450025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450025 -329.83243 -329.83243 -3.4117879 -0.76421216 -0.0017213598 -9.4694301 -329.83243 0 450100 -329.83244 -329.83244 -1.0034117 -2.0838383 -0.59584937 -0.33054748 -329.83244 0 450200 -329.83244 -329.83244 -0.10765998 0.68882416 -0.405363 -0.6064411 -329.83244 0 450300 -329.83244 -329.83244 0.058244145 -0.24496978 0.33019251 0.089509702 -329.83244 0 450400 -329.83244 -329.83244 -0.0040464883 -0.010214709 -0.0071548666 0.005230111 -329.83244 0 450500 -329.83244 -329.83244 -0.0027168288 -0.0010614592 -0.0067236232 -0.0003654039 -329.83244 0 450600 -329.83244 -329.83244 -0.00038373322 -1.4662623e-05 -0.00062478333 -0.00051175371 -329.83244 0 450700 -329.83244 -329.83244 -5.7316478e-05 -4.7405862e-05 -8.2934025e-05 -4.1609548e-05 -329.83244 0 450800 -329.83244 -329.83244 -4.3034739e-08 -1.0565277e-07 4.1268375e-09 -2.7578289e-08 -329.83244 0 450897 -329.83244 -329.83244 -5.2924886e-09 -3.1873733e-09 -1.0821704e-08 -1.8683888e-09 -329.83244 0 Loop time of 0.727903 on 1 procs for 872 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.83242744 -329.832444018 -329.832444018 Force two-norm initial, final = 0.0208788 1.57265e-11 Force max component initial, final = 0.0117548 1.34334e-11 Final line search alpha, max atom move = 1 1.34334e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63857 | 0.63857 | 0.63857 | 0.0 | 87.73 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.37 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 2.74 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.12 Other | | 0.06566 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 450897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450897 -329.84489 -329.84489 -65.983204 -7.6013938 -17.083906 -173.26431 -329.84489 0 450900 -329.84492 -329.84492 81.957573 27.964325 41.785124 176.12327 -329.84492 0 451000 -329.84511 -329.84511 4.243562 -0.20419191 7.3299922 5.6048856 -329.84511 0 451100 -329.84511 -329.84511 0.45787896 0.11289774 0.50258748 0.75815165 -329.84511 0 451200 -329.84511 -329.84511 0.16967678 0.42817076 -0.13651737 0.21737695 -329.84511 0 451300 -329.84511 -329.84511 0.015518127 0.01412248 0.01928144 0.01315046 -329.84511 0 451400 -329.84511 -329.84511 0.00064196859 0.00033670501 0.00052484018 0.0010643606 -329.84511 0 451500 -329.84511 -329.84511 1.314644e-06 -1.7120751e-06 -3.943483e-06 9.59949e-06 -329.84511 0 451600 -329.84511 -329.84511 5.1898877e-08 9.3579023e-09 -4.5104372e-07 5.9738245e-07 -329.84511 0 451700 -329.84511 -329.84511 -4.9433445e-10 -1.3165556e-09 5.3632736e-09 -5.5297214e-09 -329.84511 0 451711 -329.84511 -329.84511 1.4257256e-08 -6.676749e-10 1.2259298e-08 3.1180145e-08 -329.84511 0 Loop time of 0.617115 on 1 procs for 814 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 = -329.844886658 -329.845109501 -329.845109501 Force two-norm initial, final = 0.225164 4.22806e-11 Force max component initial, final = 0.215079 3.87053e-11 Final line search alpha, max atom move = 1 3.87053e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51565 | 0.51565 | 0.51565 | 0.0 | 83.56 Neigh | 0.022245 | 0.022245 | 0.022245 | 0.0 | 3.60 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 3.17 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.12 Other | | 0.05875 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 63 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 : 451711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451711 -329.86812 -329.86812 -116.57447 8.853945 -33.969774 -324.60758 -329.86812 0 451800 -329.86884 -329.86884 1.5690917 -9.6427561 4.4561112 9.8939199 -329.86884 0 451900 -329.86885 -329.86885 1.4571913 1.1196571 0.47461946 2.7772975 -329.86885 0 452000 -329.86885 -329.86885 0.70591064 0.45395223 -0.47750784 2.1412875 -329.86885 0 452100 -329.86885 -329.86885 1.311526 1.1870452 1.2231764 1.5243564 -329.86885 0 452200 -329.86885 -329.86885 -0.0067777146 -0.010458666 -0.0011142708 -0.0087602075 -329.86885 0 452300 -329.86885 -329.86885 -0.00022181802 -0.00060828283 0.00022526626 -0.00028243748 -329.86885 0 452400 -329.86885 -329.86885 -4.2974548e-06 -5.8964999e-06 -6.7261833e-06 -2.6968126e-07 -329.86885 0 452500 -329.86885 -329.86885 3.8666228e-07 3.0820132e-07 4.0536463e-07 4.4642087e-07 -329.86885 0 452533 -329.86885 -329.86885 -4.938501e-10 -2.6921944e-09 5.2528941e-09 -4.0422499e-09 -329.86885 0 Loop time of 0.64357 on 1 procs for 822 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 = -329.868123192 -329.868848451 -329.868848451 Force two-norm initial, final = 0.420115 1.15649e-11 Force max component initial, final = 0.402924 6.51955e-12 Final line search alpha, max atom move = 1 6.51955e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53429 | 0.53429 | 0.53429 | 0.0 | 83.02 Neigh | 0.025866 | 0.025866 | 0.025866 | 0.0 | 4.02 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 3.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.06207 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452533 -329.90139 -329.90139 -163.78615 28.398987 -51.218729 -468.53872 -329.90139 0 452600 -329.90286 -329.90286 -24.223189 -16.457595 -26.376239 -29.835731 -329.90286 0 452700 -329.90289 -329.90289 -0.093107779 -0.08231665 0.035203134 -0.23220982 -329.90289 0 452800 -329.90289 -329.90289 0.015299223 -0.060639524 -0.079468958 0.18600615 -329.90289 0 452848 -329.90289 -329.90289 0.028174963 0.029752737 0.054118708 0.00065344357 -329.90289 0 Loop time of 0.254506 on 1 procs for 315 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901390012 -329.902886996 -329.902886996 Force two-norm initial, final = 0.60662 0.000108687 Force max component initial, final = 0.58152 6.71594e-05 Final line search alpha, max atom move = 1 6.71594e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20068 | 0.20068 | 0.20068 | 0.0 | 78.85 Neigh | 0.02247 | 0.02247 | 0.02247 | 0.0 | 8.83 Comm | 0.0084496 | 0.0084496 | 0.0084496 | 0.0 | 3.32 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.11 Other | | 0.02255 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452848 -329.94431 -329.94431 -214.22322 33.509956 -67.661799 -608.51782 -329.94431 0 452900 -329.94678 -329.94678 18.947682 0.15738871 22.792242 33.893416 -329.94678 0 453000 -329.94685 -329.94685 0.67959743 0.26382423 1.7583853 0.016582715 -329.94685 0 453100 -329.94685 -329.94685 -0.18081569 -0.26333008 -1.3044882 1.0253713 -329.94685 0 453200 -329.94685 -329.94685 -0.064860392 -0.13121243 0.4361438 -0.49951254 -329.94685 0 453300 -329.94685 -329.94685 0.00089128346 -0.035200315 0.012663745 0.025210421 -329.94685 0 453400 -329.94685 -329.94685 5.469395e-05 -7.8703582e-06 6.3254773e-05 0.00010869744 -329.94685 0 453500 -329.94685 -329.94685 1.8768341e-05 4.5149164e-05 1.5465116e-05 -4.3092558e-06 -329.94685 0 453600 -329.94685 -329.94685 -7.3572531e-08 -2.3528671e-07 6.561092e-08 -5.1041806e-08 -329.94685 0 453695 -329.94685 -329.94685 6.5059462e-08 6.0908647e-08 5.6179742e-08 7.8089997e-08 -329.94685 0 Loop time of 0.652142 on 1 procs for 847 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.944314331 -329.946852434 -329.946852434 Force two-norm initial, final = 0.78704 1.41456e-10 Force max component initial, final = 0.755142 9.69136e-11 Final line search alpha, max atom move = 1 9.69136e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5444 | 0.5444 | 0.5444 | 0.0 | 83.48 Neigh | 0.023066 | 0.023066 | 0.023066 | 0.0 | 3.54 Comm | 0.020478 | 0.020478 | 0.020478 | 0.0 | 3.14 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.12 Other | | 0.06324 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453695 -329.99671 -329.99671 -259.96828 35.36349 -79.349906 -735.91844 -329.99671 0 453700 -329.99936 -329.99936 -81.215348 -561.10198 141.00934 176.44659 -329.99936 0 453800 -330.00045 -330.00045 7.6750707 4.3207742 14.244857 4.4595804 -330.00045 0 453900 -330.00048 -330.00048 0.068243195 -0.047913512 -0.041172436 0.29381553 -330.00048 0 454000 -330.00048 -330.00048 0.1135267 0.037571148 0.72330121 -0.42029227 -330.00048 0 454100 -330.00048 -330.00048 0.013400962 0.030471265 0.0015041533 0.0082274673 -330.00048 0 454200 -330.00048 -330.00048 -2.5816868e-05 0.00017876845 2.9133072e-05 -0.00028535213 -330.00048 0 454208 -330.00048 -330.00048 0.00018079572 0.00019121795 5.9046197e-05 0.00029212303 -330.00048 0 Loop time of 0.4045 on 1 procs for 513 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 = -329.99671318 -330.000478359 -330.000478359 Force two-norm initial, final = 0.950571 4.5097e-07 Force max component initial, final = 0.913065 3.62481e-07 Final line search alpha, max atom move = 1 3.62481e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32206 | 0.32206 | 0.32206 | 0.0 | 79.62 Neigh | 0.031745 | 0.031745 | 0.031745 | 0.0 | 7.85 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 3.32 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.11 Other | | 0.03673 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454208 -330.05766 -330.05766 -288.89094 49.647838 -82.753115 -833.56753 -330.05766 0 454300 -330.06256 -330.06256 36.022884 30.667853 39.587175 37.813624 -330.06256 0 454400 -330.06261 -330.06261 -0.20472858 0.028698781 -0.72516267 0.082278143 -330.06261 0 454500 -330.06261 -330.06261 0.44968941 -0.023134225 0.43928157 0.93292088 -330.06261 0 454600 -330.06261 -330.06261 0.0083581528 -0.1083949 -0.28615453 0.41962389 -330.06261 0 454700 -330.06261 -330.06261 -0.002672081 -0.008166794 0.00073029494 -0.00057974383 -330.06261 0 454800 -330.06261 -330.06261 -0.00015467307 -0.00016688162 -9.1166581e-05 -0.000205971 -330.06261 0 454900 -330.06261 -330.06261 -1.0519916e-05 -5.8091247e-06 -1.3620822e-05 -1.21298e-05 -330.06261 0 454985 -330.06261 -330.06261 -2.6302645e-09 2.2712091e-09 -8.2404469e-10 -9.337958e-09 -330.06261 0 Loop time of 0.576383 on 1 procs for 777 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057656931 -330.062606035 -330.062606035 Force two-norm initial, final = 1.07628 5.03978e-11 Force max component initial, final = 1.03398 1.46245e-11 Final line search alpha, max atom move = 1 1.46245e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47464 | 0.47464 | 0.47464 | 0.0 | 82.35 Neigh | 0.028089 | 0.028089 | 0.028089 | 0.0 | 4.87 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 3.20 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.12 Other | | 0.05439 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454985 -330.1246 -330.1246 -299.07907 68.491646 -79.856398 -885.87245 -330.1246 0 455000 -330.12978 -330.12978 3.0638595 -36.605029 24.290492 21.506115 -330.12978 0 455100 -330.1304 -330.1304 0.23658609 0.74459048 1.9318814 -1.9667136 -330.1304 0 455200 -330.13043 -330.13043 0.80424091 0.67328874 0.80398633 0.93544765 -330.13043 0 455300 -330.13043 -330.13043 0.18886583 0.37022866 0.041303258 0.15506558 -330.13043 0 455400 -330.13043 -330.13043 -0.0047479427 -0.018233787 -0.010987344 0.014977302 -330.13043 0 455500 -330.13043 -330.13043 -0.0026835896 -0.0024855223 -0.0011334389 -0.0044318076 -330.13043 0 455600 -330.13043 -330.13043 -0.00060750809 -0.00062990852 -0.00030803745 -0.0008845783 -330.13043 0 455700 -330.13043 -330.13043 1.6509198e-06 2.2484094e-05 1.3325631e-05 -3.0856965e-05 -330.13043 0 455800 -330.13043 -330.13043 9.336077e-08 9.0050668e-08 8.7021754e-08 1.0300989e-07 -330.13043 0 455815 -330.13043 -330.13043 -2.2176498e-08 -3.1737244e-08 -1.4905031e-08 -1.9887219e-08 -330.13043 0 Loop time of 0.661112 on 1 procs for 830 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.12460236 -330.130427183 -330.130427183 Force two-norm initial, final = 1.14492 5.03436e-11 Force max component initial, final = 1.09858 3.93387e-11 Final line search alpha, max atom move = 1 3.93387e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54116 | 0.54116 | 0.54116 | 0.0 | 81.86 Neigh | 0.030063 | 0.030063 | 0.030063 | 0.0 | 4.55 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 3.25 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.12 Other | | 0.06745 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455815 -330.19322 -330.19322 -293.93334 76.032447 -74.127402 -883.70508 -330.19322 0 455900 -330.19932 -330.19932 -5.6736113 4.8817401 -5.1083208 -16.794253 -330.19932 0 456000 -330.19938 -330.19938 -0.47941584 -0.85841675 -0.058478577 -0.52135218 -330.19938 0 456100 -330.19938 -330.19938 -0.72740044 -1.2441298 -1.1074059 0.16933436 -330.19938 0 456200 -330.19938 -330.19938 0.32894507 0.24266573 0.24541244 0.49875705 -330.19938 0 456300 -330.19938 -330.19938 -0.079500008 -0.13790222 -0.0113228 -0.089275009 -330.19938 0 456400 -330.19938 -330.19938 -0.039998718 -0.043447465 -0.035404913 -0.041143776 -330.19938 0 456500 -330.19938 -330.19938 -0.030258307 0.01219091 -0.078462451 -0.024503378 -330.19938 0 456600 -330.19938 -330.19938 -9.1216695e-06 -0.00019880694 -8.0398514e-05 0.00025184045 -330.19938 0 456700 -330.19938 -330.19938 1.2707802e-08 9.0414159e-08 2.9410701e-08 -8.1701453e-08 -330.19938 0 456762 -330.19938 -330.19938 -4.6590472e-09 -4.9497286e-10 -3.5032083e-09 -9.9789605e-09 -330.19938 0 Loop time of 0.755949 on 1 procs for 947 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.193222694 -330.199383531 -330.199383531 Force two-norm initial, final = 1.14389 1.84596e-11 Force max component initial, final = 1.09561 1.23746e-11 Final line search alpha, max atom move = 1 1.23746e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62251 | 0.62251 | 0.62251 | 0.0 | 82.35 Neigh | 0.038478 | 0.038478 | 0.038478 | 0.0 | 5.09 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 3.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.11 Other | | 0.07016 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456762 -330.25757 -330.25757 -273.72854 66.296622 -66.337604 -821.14464 -330.25757 0 456800 -330.26312 -330.26312 1.2988404 10.719191 6.2982194 -13.120889 -330.26312 0 456900 -330.26333 -330.26333 0.15951294 3.254839 -1.019751 -1.7565491 -330.26333 0 457000 -330.26333 -330.26333 -1.4222101 -0.47018724 -2.8029969 -0.99344612 -330.26333 0 457100 -330.26333 -330.26333 -0.58748577 -0.68303918 -0.96657221 -0.11284591 -330.26333 0 457200 -330.26333 -330.26333 0.11759456 0.25067683 -0.031723555 0.1338304 -330.26333 0 457300 -330.26333 -330.26333 0.072029563 0.036435497 0.10567951 0.073973683 -330.26333 0 457400 -330.26333 -330.26333 0.03126849 -0.0049581836 0.056949386 0.041814267 -330.26333 0 457500 -330.26333 -330.26333 -0.022417198 -0.023179464 -0.021161728 -0.022910402 -330.26333 0 457595 -330.26333 -330.26333 3.7667134e-06 -2.880067e-05 4.7107354e-05 -7.0065442e-06 -330.26333 0 Loop time of 0.660808 on 1 procs for 833 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 = -330.257571275 -330.263328809 -330.263328809 Force two-norm initial, final = 1.06409 1.30279e-07 Force max component initial, final = 1.01779 5.83775e-08 Final line search alpha, max atom move = 1 5.83775e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54012 | 0.54012 | 0.54012 | 0.0 | 81.74 Neigh | 0.035571 | 0.035571 | 0.035571 | 0.0 | 5.38 Comm | 0.02104 | 0.02104 | 0.02104 | 0.0 | 3.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.06313 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457595 -330.31043 -330.31043 -233.19692 41.404831 -55.752561 -685.24302 -330.31043 0 457600 -330.31352 -330.31352 -177.13456 -669.5752 37.735901 100.43563 -330.31352 0 457700 -330.31487 -330.31487 -3.0786896 0.42280401 -6.0802964 -3.5785762 -330.31487 0 457800 -330.31488 -330.31488 -0.43952061 -0.78333392 -0.62489066 0.089662762 -330.31488 0 457900 -330.31488 -330.31488 -0.20206351 0.39696801 -0.05335184 -0.94980671 -330.31488 0 458000 -330.31488 -330.31488 0.40150304 0.048935264 -0.47607954 1.6316534 -330.31488 0 458100 -330.31488 -330.31488 0.37651522 0.62605585 0.16747479 0.33601501 -330.31488 0 458200 -330.31488 -330.31488 0.053905941 0.040947164 0.057469108 0.063301552 -330.31488 0 458238 -330.31488 -330.31488 -0.0026294268 0.0074693415 -0.031035775 0.015678153 -330.31488 0 Loop time of 0.604442 on 1 procs for 643 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 = -330.31043463 -330.314875734 -330.314875734 Force two-norm initial, final = 0.888413 4.56519e-05 Force max component initial, final = 0.84915 3.84528e-05 Final line search alpha, max atom move = 1 3.84528e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50733 | 0.50733 | 0.50733 | 0.0 | 83.93 Neigh | 0.027828 | 0.027828 | 0.027828 | 0.0 | 4.60 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 2.87 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.05114 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458238 -330.34425 -330.34425 -157.742 12.869199 -39.567973 -446.52722 -330.34425 0 458300 -330.3464 -330.3464 -10.766567 -28.916811 -34.58944 31.206549 -330.3464 0 458400 -330.34647 -330.34647 4.2227344 -0.24897124 7.2662654 5.650909 -330.34647 0 458500 -330.34647 -330.34647 -1.2198333 -2.182492 -0.90389632 -0.57311146 -330.34647 0 458600 -330.34647 -330.34647 -7.7961298 -9.0026948 -5.6758407 -8.7098539 -330.34647 0 458700 -330.34647 -330.34647 0.00021787485 -0.0016298567 0.0019472759 0.00033620538 -330.34647 0 458800 -330.34647 -330.34647 0.00086754873 -0.0015787561 0.0019440573 0.002237345 -330.34647 0 458843 -330.34647 -330.34647 -5.4955492e-05 2.599726e-05 -0.00010910371 -8.176003e-05 -330.34647 0 Loop time of 0.476086 on 1 procs for 605 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344246389 -330.34646956 -330.34646956 Force two-norm initial, final = 0.580174 2.70205e-07 Force max component initial, final = 0.553221 1.35155e-07 Final line search alpha, max atom move = 1 1.35155e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37557 | 0.37557 | 0.37557 | 0.0 | 78.89 Neigh | 0.039325 | 0.039325 | 0.039325 | 0.0 | 8.26 Comm | 0.017052 | 0.017052 | 0.017052 | 0.0 | 3.58 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.11 Other | | 0.04352 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458843 -330.35303 -330.35303 -22.804728 5.9758211 -11.15679 -63.233216 -330.35303 0 458900 -330.35328 -330.35328 1.9772964 -5.8204642 3.907279 7.8450744 -330.35328 0 459000 -330.3533 -330.3533 -0.22992521 0.10066874 -0.41363487 -0.37680951 -330.3533 0 459100 -330.3533 -330.3533 -1.1253974 -0.49711477 -3.7455314 0.86645395 -330.3533 0 459200 -330.3533 -330.3533 -0.74410793 3.253592 -1.6093496 -3.8765662 -330.3533 0 459300 -330.3533 -330.3533 0.52978781 0.57636994 0.23307855 0.77991493 -330.3533 0 459400 -330.3533 -330.3533 0.077836428 0.082814214 0.17877688 -0.028081807 -330.3533 0 459500 -330.3533 -330.3533 0.29273045 0.50617896 0.29156871 0.080443665 -330.3533 0 459600 -330.3533 -330.3533 0.015604178 0.073082343 -0.050292915 0.024023106 -330.3533 0 459664 -330.3533 -330.3533 0.011415504 0.01260607 0.010256776 0.011383666 -330.3533 0 Loop time of 0.611817 on 1 procs for 821 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 = -330.353029893 -330.353304437 -330.353304437 Force two-norm initial, final = 0.0987244 2.4619e-05 Force max component initial, final = 0.0783301 1.56148e-05 Final line search alpha, max atom move = 1 1.56148e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50324 | 0.50324 | 0.50324 | 0.0 | 82.25 Neigh | 0.030593 | 0.030593 | 0.030593 | 0.0 | 5.00 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 3.25 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.12 Other | | 0.0572 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459664 -330.33319 -330.33319 169.61595 22.804961 33.169641 452.87326 -330.33319 0 459700 -330.33484 -330.33484 46.650954 1.6239577 71.497502 66.831402 -330.33484 0 459800 -330.33489 -330.33489 -5.7441318 -7.0037509 -8.0463554 -2.182289 -330.33489 0 459900 -330.3349 -330.3349 -1.2607053 -0.31481363 -2.2128172 -1.2544851 -330.3349 0 460000 -330.3349 -330.3349 -0.65887427 -1.38282 0.21028651 -0.80408934 -330.3349 0 460100 -330.3349 -330.3349 -0.34346175 0.13985938 -0.42945768 -0.74078695 -330.3349 0 460200 -330.3349 -330.3349 -0.35331924 0.082349861 -0.57412729 -0.56818029 -330.3349 0 460300 -330.3349 -330.3349 -0.05971023 0.0050477446 -0.096872676 -0.087305757 -330.3349 0 460400 -330.3349 -330.3349 -0.060651116 -0.059200499 -0.18459895 0.061846096 -330.3349 0 460500 -330.3349 -330.3349 0.0021471112 0.0016395168 0.0015944604 0.0032073564 -330.3349 0 460600 -330.3349 -330.3349 -5.4594807e-06 1.5908227e-05 2.7803832e-06 -3.5067052e-05 -330.3349 0 460700 -330.3349 -330.3349 5.2669458e-11 2.0206141e-08 -1.4656356e-08 -5.3917761e-09 -330.3349 0 460725 -330.3349 -330.3349 1.6874397e-08 1.1967587e-08 2.1985966e-08 1.6669637e-08 -330.3349 0 Loop time of 0.790363 on 1 procs for 1061 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 = -330.333194328 -330.334903653 -330.334903653 Force two-norm initial, final = 0.586821 3.86245e-11 Force max component initial, final = 0.560982 2.7238e-11 Final line search alpha, max atom move = 1 2.7238e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66526 | 0.66526 | 0.66526 | 0.0 | 84.17 Neigh | 0.025095 | 0.025095 | 0.025095 | 0.0 | 3.18 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 3.09 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.12 Other | | 0.07437 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 64 Dangerous builds = 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 : 460725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460725 -330.29026 -330.29026 271.83815 -11.050007 63.186222 763.37822 -330.29026 0 460800 -330.29446 -330.29446 -8.0171531 -10.96926 -5.922471 -7.159728 -330.29446 0 460900 -330.29456 -330.29456 0.97194387 3.2951266 -0.230613 -0.14868199 -330.29456 0 461000 -330.29456 -330.29456 -0.89239047 -1.3924036 -1.2170362 -0.067731673 -330.29456 0 461100 -330.29456 -330.29456 -0.0015116132 -0.00028904952 -0.010632965 0.0063871747 -330.29456 0 461184 -330.29456 -330.29456 -0.00031611026 -0.00061001522 -0.00042190024 8.3584689e-05 -330.29456 0 Loop time of 0.368971 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290262597 -330.294559347 -330.294559347 Force two-norm initial, final = 0.987497 5.26325e-06 Force max component initial, final = 0.945733 1.46069e-06 Final line search alpha, max atom move = 1 1.46069e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28985 | 0.28985 | 0.28985 | 0.0 | 78.56 Neigh | 0.032615 | 0.032615 | 0.032615 | 0.0 | 8.84 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 3.38 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03353 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 88 Dangerous builds = 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 : 461184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461184 -330.23308 -330.23308 313.1137 -55.568272 81.759664 913.14971 -330.23308 0 461200 -330.23842 -330.23842 216.30123 323.207 146.85867 178.83803 -330.23842 0 461300 -330.23892 -330.23892 -0.27650319 -0.8819273 -0.79556416 0.8479819 -330.23892 0 461400 -330.23893 -330.23893 1.2085127 1.4054906 2.8867995 -0.66675205 -330.23893 0 461500 -330.23893 -330.23893 -0.0053122681 -0.0083340259 -0.073606629 0.066003851 -330.23893 0 461600 -330.23893 -330.23893 0.00073388565 -0.0033922621 0.017655982 -0.012062063 -330.23893 0 461700 -330.23893 -330.23893 0.0037140411 0.0011387209 0.0093378706 0.00066553184 -330.23893 0 461800 -330.23893 -330.23893 -5.8160913e-06 -3.8519152e-05 -1.6370715e-05 3.7441594e-05 -330.23893 0 461900 -330.23893 -330.23893 4.6184898e-08 -9.1048354e-06 8.748963e-06 4.9442703e-07 -330.23893 0 461979 -330.23893 -330.23893 1.3675246e-09 2.9379641e-09 8.5088313e-09 -7.3442215e-09 -330.23893 0 Loop time of 0.607595 on 1 procs for 795 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 = -330.233077179 -330.238929655 -330.238929655 Force two-norm initial, final = 1.18377 1.50083e-11 Force max component initial, final = 1.1315 1.05453e-11 Final line search alpha, max atom move = 1 1.05453e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50047 | 0.50047 | 0.50047 | 0.0 | 82.37 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 4.55 Comm | 0.020533 | 0.020533 | 0.020533 | 0.0 | 3.38 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.12 Other | | 0.05805 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461979 -330.16872 -330.16872 324.82902 -86.35681 92.929201 967.91468 -330.16872 0 462000 -330.17458 -330.17458 -69.179281 -145.02904 -5.60588 -56.902924 -330.17458 0 462100 -330.17505 -330.17505 -4.5400537 1.505758 -7.3468644 -7.7790547 -330.17505 0 462200 -330.17506 -330.17506 0.69825901 0.46225206 1.4387214 0.19380358 -330.17506 0 462300 -330.17506 -330.17506 0.35613145 0.17517993 0.37185293 0.52136148 -330.17506 0 462400 -330.17506 -330.17506 -0.010440724 0.048686733 -0.050530687 -0.029478219 -330.17506 0 462500 -330.17506 -330.17506 -0.0038410875 -0.0035849315 -0.0030585738 -0.0048797572 -330.17506 0 462600 -330.17506 -330.17506 -0.00017330496 0.00065686401 -0.00070482126 -0.00047195762 -330.17506 0 462700 -330.17506 -330.17506 -4.5168867e-06 -4.6694334e-06 -4.3653551e-06 -4.5158716e-06 -330.17506 0 462785 -330.17506 -330.17506 2.9077966e-09 -4.0187131e-08 -1.9670854e-08 6.8581375e-08 -330.17506 0 Loop time of 0.622728 on 1 procs for 806 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 = -330.168721497 -330.175061548 -330.175061548 Force two-norm initial, final = 1.25744 1.05364e-10 Force max component initial, final = 1.19961 8.49798e-11 Final line search alpha, max atom move = 1 8.49798e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50913 | 0.50913 | 0.50913 | 0.0 | 81.76 Neigh | 0.033876 | 0.033876 | 0.033876 | 0.0 | 5.44 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 3.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.12 Other | | 0.0587 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462785 -330.13251 -330.13251 191.15752 53.06908 -6.1570807 526.56056 -330.13251 0 462800 -330.13426 -330.13426 75.320355 6.2304519 1.6631828 218.06743 -330.13426 0 462900 -330.13442 -330.13442 -1.5809396 -0.45450352 -1.4478174 -2.8404979 -330.13442 0 463000 -330.13442 -330.13442 0.14750373 -0.17919569 0.67902397 -0.057317082 -330.13442 0 463100 -330.13442 -330.13442 0.014847365 -0.14635838 -0.068601935 0.25950241 -330.13442 0 463200 -330.13442 -330.13442 0.04128284 0.096547903 0.038609598 -0.011308982 -330.13442 0 463300 -330.13442 -330.13442 6.1130547e-05 0.0048790506 -0.0068232637 0.0021276047 -330.13442 0 463383 -330.13442 -330.13442 -9.1658336e-07 2.9338652e-05 0.00014027427 -0.00017236267 -330.13442 0 Loop time of 0.789383 on 1 procs for 598 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.132510852 -330.134419205 -330.134419205 Force two-norm initial, final = 0.681948 2.83069e-07 Force max component initial, final = 0.652755 2.13653e-07 Final line search alpha, max atom move = 1 2.13653e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65119 | 0.65119 | 0.65119 | 0.0 | 82.49 Neigh | 0.023813 | 0.023813 | 0.023813 | 0.0 | 3.02 Comm | 0.041097 | 0.041097 | 0.041097 | 0.0 | 5.21 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.07 Other | | 0.0726 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 463383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463383 -330.05897 -330.05897 333.23931 -87.154826 81.686852 1005.1859 -330.05897 0 463400 -330.06492 -330.06492 -15.719909 78.838134 62.963535 -188.9614 -330.06492 0 463500 -330.06544 -330.06544 0.088017141 -10.084621 12.523224 -2.1745516 -330.06544 0 463600 -330.06545 -330.06545 2.0528756 1.7779627 0.95945611 3.4212078 -330.06545 0 463700 -330.06545 -330.06545 1.651953 1.7061281 2.8636144 0.38611656 -330.06545 0 463800 -330.06545 -330.06545 0.045927074 0.017801887 0.19151224 -0.071532906 -330.06545 0 463900 -330.06545 -330.06545 -0.00081503072 0.0052876519 -0.0024112038 -0.0053215403 -330.06545 0 464000 -330.06545 -330.06545 0.00048620052 0.00068461454 -8.0580759e-05 0.00085456777 -330.06545 0 464002 -330.06545 -330.06545 0.00018169073 -0.0026506402 0.00048006973 0.0027156426 -330.06545 0 Loop time of 0.895688 on 1 procs for 619 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058973709 -330.065454666 -330.065454666 Force two-norm initial, final = 1.30238 4.78203e-06 Force max component initial, final = 1.24627 3.3663e-06 Final line search alpha, max atom move = 1 3.3663e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77461 | 0.77461 | 0.77461 | 0.0 | 86.48 Neigh | 0.042171 | 0.042171 | 0.042171 | 0.0 | 4.71 Comm | 0.031729 | 0.031729 | 0.031729 | 0.0 | 3.54 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.07 Other | | 0.04641 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464002 -329.99533 -329.99533 316.30991 -74.379698 84.969969 938.33947 -329.99533 0 464100 -330.00083 -330.00083 -3.1278428 -1.5903841 -6.0936019 -1.6995424 -330.00083 0 464200 -330.00083 -330.00083 -0.20995897 -2.2142206 1.1057612 0.47858244 -330.00083 0 464300 -330.00083 -330.00083 -0.01536249 -0.85906512 0.54433806 0.2686396 -330.00083 0 464400 -330.00083 -330.00083 0.020453791 -0.090008479 0.69431179 -0.54294194 -330.00083 0 464500 -330.00083 -330.00083 -0.00044896539 0.019927971 -0.004181579 -0.017093288 -330.00083 0 464600 -330.00083 -330.00083 6.4443134e-07 0.00060876292 -0.00072164731 0.00011481768 -330.00083 0 464700 -330.00083 -330.00083 4.2870758e-06 -3.8566041e-06 3.1313957e-05 -1.4596126e-05 -330.00083 0 464725 -330.00083 -330.00083 1.2282862e-05 1.0620385e-05 1.7107424e-05 9.1207766e-06 -330.00083 0 Loop time of 0.608518 on 1 procs for 723 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.995330679 -330.000833468 -330.000833468 Force two-norm initial, final = 1.21492 2.7905e-08 Force max component initial, final = 1.16367 2.12201e-08 Final line search alpha, max atom move = 1 2.12201e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51354 | 0.51354 | 0.51354 | 0.0 | 84.39 Neigh | 0.02267 | 0.02267 | 0.02267 | 0.0 | 3.73 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 2.91 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.11 Other | | 0.05379 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464725 -329.93946 -329.93946 287.11797 -57.00466 82.751656 835.60692 -329.93946 0 464800 -329.94368 -329.94368 -6.1730892 -34.241059 11.5203 4.2014915 -329.94368 0 464900 -329.94374 -329.94374 -0.99556938 1.4457265 -3.4596586 -0.97277601 -329.94374 0 465000 -329.94374 -329.94374 -0.43989915 -0.37512549 -0.63941563 -0.30515633 -329.94374 0 465100 -329.94374 -329.94374 -0.47798017 -0.78450057 -0.17956154 -0.4698784 -329.94374 0 465200 -329.94374 -329.94374 -0.068039632 -0.049627156 -0.090007042 -0.064484697 -329.94374 0 465300 -329.94374 -329.94374 -0.061078751 -0.0026770568 -0.13250641 -0.04805279 -329.94374 0 465400 -329.94374 -329.94374 -0.026282055 -0.039273206 -0.0086559899 -0.03091697 -329.94374 0 465500 -329.94374 -329.94374 -0.00014173837 -0.0017357191 0.0020561199 -0.00074561591 -329.94374 0 465600 -329.94374 -329.94374 -1.0567725e-05 -1.2334467e-05 -5.4892867e-06 -1.3879422e-05 -329.94374 0 465700 -329.94374 -329.94374 -1.5532593e-08 -4.0187663e-07 2.2970791e-07 1.2557093e-07 -329.94374 0 465751 -329.94374 -329.94374 -5.4071001e-09 -4.8435748e-10 1.1891749e-09 -1.6926118e-08 -329.94374 0 Loop time of 0.791776 on 1 procs for 1026 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.939463208 -329.943738973 -329.943738973 Force two-norm initial, final = 1.08099 2.38589e-11 Force max component initial, final = 1.03652 2.09935e-11 Final line search alpha, max atom move = 1 2.09935e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65737 | 0.65737 | 0.65737 | 0.0 | 83.03 Neigh | 0.034063 | 0.034063 | 0.034063 | 0.0 | 4.30 Comm | 0.02487 | 0.02487 | 0.02487 | 0.0 | 3.14 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.12 Other | | 0.07436 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 83 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465751 -329.89288 -329.89288 242.46229 -48.82683 72.480899 703.73281 -329.89288 0 465800 -329.89582 -329.89582 6.6631988 4.9611423 17.225374 -2.1969203 -329.89582 0 465900 -329.89587 -329.89587 -0.15616131 -0.72654551 2.4551964 -2.1971348 -329.89587 0 466000 -329.89587 -329.89587 -1.2068017 -0.50699913 -1.7831868 -1.3302193 -329.89587 0 466100 -329.89587 -329.89587 -0.21564748 -0.49711709 0.046712451 -0.19653781 -329.89587 0 466200 -329.89587 -329.89587 -0.0048004435 0.0005969886 -0.013523586 -0.0014747329 -329.89587 0 466233 -329.89587 -329.89587 -0.00012881727 -0.0004111596 -0.00020846706 0.00023317485 -329.89587 0 Loop time of 0.3938 on 1 procs for 482 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892882721 -329.895868847 -329.895868847 Force two-norm initial, final = 0.910056 1.23665e-06 Force max component initial, final = 0.873142 5.10295e-07 Final line search alpha, max atom move = 1 5.10295e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30699 | 0.30699 | 0.30699 | 0.0 | 77.96 Neigh | 0.026654 | 0.026654 | 0.026654 | 0.0 | 6.77 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.15 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.11 Other | | 0.04725 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 72 Dangerous builds = 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 : 466233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466233 -329.85603 -329.85603 190.77737 -39.528433 56.851888 555.00865 -329.85603 0 466300 -329.85784 -329.85784 2.9170944 0.30472132 4.6701919 3.7763698 -329.85784 0 466400 -329.85787 -329.85787 -0.74418788 -1.8516324 -0.61501157 0.23408031 -329.85787 0 466500 -329.85787 -329.85787 -0.29568945 -0.90487299 0.28465597 -0.26685132 -329.85787 0 466600 -329.85787 -329.85787 -0.44833968 -0.53334393 -0.74538874 -0.066286384 -329.85787 0 466700 -329.85787 -329.85787 0.013891839 0.01372356 0.017532771 0.010419186 -329.85787 0 466800 -329.85787 -329.85787 -0.00036881337 -0.00039702549 -0.00024556833 -0.00046384631 -329.85787 0 466900 -329.85787 -329.85787 9.2117257e-06 1.1347277e-05 1.9454441e-06 1.4342456e-05 -329.85787 0 467000 -329.85787 -329.85787 -3.0815671e-07 2.6518468e-07 -8.5492151e-07 -3.347333e-07 -329.85787 0 467100 -329.85787 -329.85787 -4.3690309e-09 -1.0253816e-08 -7.3485688e-10 -2.1184201e-09 -329.85787 0 467121 -329.85787 -329.85787 9.6652898e-09 1.0681527e-08 4.0919664e-09 1.4222376e-08 -329.85787 0 Loop time of 0.908339 on 1 procs for 888 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 = -329.856033387 -329.857870684 -329.857870684 Force two-norm initial, final = 0.717225 2.29193e-11 Force max component initial, final = 0.688754 1.76485e-11 Final line search alpha, max atom move = 1 1.76485e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78764 | 0.78764 | 0.78764 | 0.0 | 86.71 Neigh | 0.031223 | 0.031223 | 0.031223 | 0.0 | 3.44 Comm | 0.022241 | 0.022241 | 0.022241 | 0.0 | 2.45 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.06617 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467121 -329.82929 -329.82929 141.48307 -15.856813 40.196935 400.1091 -329.82929 0 467200 -329.83023 -329.83023 2.487827 2.4650497 2.4875498 2.5108816 -329.83023 0 467300 -329.83024 -329.83024 0.30025582 0.61505998 -0.5089421 0.79464956 -329.83024 0 467400 -329.83024 -329.83024 0.71293823 1.605303 0.66995304 -0.13644137 -329.83024 0 467500 -329.83024 -329.83024 -0.099714739 0.28640574 0.019065717 -0.60461568 -329.83024 0 467600 -329.83024 -329.83024 -0.00090019493 -0.0026578409 0.0093838445 -0.0094265883 -329.83024 0 467700 -329.83024 -329.83024 1.0862396e-05 0.0011121948 -0.0013039255 0.00022431794 -329.83024 0 467800 -329.83024 -329.83024 8.7817194e-06 -0.0001277062 4.009436e-05 0.000113957 -329.83024 0 467873 -329.83024 -329.83024 -1.0136346e-06 -1.4849239e-06 1.1144697e-06 -2.6704496e-06 -329.83024 0 Loop time of 0.579246 on 1 procs for 752 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.829289614 -329.830239041 -329.830239041 Force two-norm initial, final = 0.515756 4.08419e-09 Force max component initial, final = 0.496608 3.31438e-09 Final line search alpha, max atom move = 1 3.31438e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48656 | 0.48656 | 0.48656 | 0.0 | 84.00 Neigh | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.40 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 3.13 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.12 Other | | 0.054 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 467873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467873 -329.81338 -329.81338 90.538596 7.9423421 24.001535 239.67191 -329.81338 0 467900 -329.81371 -329.81371 -2.758799 3.6245604 -5.2851162 -6.615841 -329.81371 0 468000 -329.81373 -329.81373 -0.81256291 -1.8778967 -0.19725259 -0.36253941 -329.81373 0 468100 -329.81373 -329.81373 0.68467569 1.4037995 0.35192937 0.29829822 -329.81373 0 468200 -329.81373 -329.81373 -0.042182692 -0.024602024 0.34444781 -0.44639386 -329.81373 0 468300 -329.81373 -329.81373 -0.12900154 -0.10643035 -0.15752997 -0.12304431 -329.81373 0 468400 -329.81373 -329.81373 -0.005699945 -0.0089552968 -0.0024363034 -0.0057082347 -329.81373 0 468500 -329.81373 -329.81373 -0.0042229766 -0.0056007097 -0.0028303319 -0.0042378883 -329.81373 0 468567 -329.81373 -329.81373 0.0028116116 0.0022722849 0.004000294 0.002162256 -329.81373 0 Loop time of 0.540306 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.813384024 -329.813726945 -329.813726945 Force two-norm initial, final = 0.308696 6.74393e-06 Force max component initial, final = 0.297513 4.96614e-06 Final line search alpha, max atom move = 1 4.96614e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45064 | 0.45064 | 0.45064 | 0.0 | 83.40 Neigh | 0.019182 | 0.019182 | 0.019182 | 0.0 | 3.55 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 3.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05246 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 468567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468567 -329.80894 -329.80894 28.562015 6.8991218 7.8095326 70.97739 -329.80894 0 468600 -329.80898 -329.80898 -5.1337582 -4.3902368 -7.1219966 -3.8890413 -329.80898 0 468700 -329.80898 -329.80898 0.29736663 -0.70308234 0.55221911 1.0429631 -329.80898 0 468800 -329.80898 -329.80898 -0.15251505 0.27371995 -0.72367485 -0.0075902493 -329.80898 0 468900 -329.80898 -329.80898 -0.19603796 -0.35338343 -0.24459051 0.0098600506 -329.80898 0 469000 -329.80898 -329.80898 0.002837402 -0.011688246 -0.0075749796 0.027775432 -329.80898 0 469100 -329.80898 -329.80898 -0.00033535734 -0.00032404661 -0.00031210304 -0.00036992237 -329.80898 0 469118 -329.80898 -329.80898 -0.00019898657 -0.00015665644 -0.00021897357 -0.0002213297 -329.80898 0 Loop time of 0.468117 on 1 procs for 551 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808941358 -329.80898097 -329.80898097 Force two-norm initial, final = 0.0925225 4.33455e-07 Force max component initial, final = 0.0881137 2.74765e-07 Final line search alpha, max atom move = 1 2.74765e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40514 | 0.40514 | 0.40514 | 0.0 | 86.55 Neigh | 0.0086231 | 0.0086231 | 0.0086231 | 0.0 | 1.84 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 2.75 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.12 Other | | 0.04081 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 22 Dangerous builds = 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 : 469118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469118 -329.81604 -329.81604 -38.149566 -7.5996685 -8.4454986 -98.403531 -329.81604 0 469200 -329.81612 -329.81612 -1.5581013 -2.7662645 -2.4669727 0.55893338 -329.81612 0 469300 -329.81612 -329.81612 0.33153825 0.22794383 -0.77418425 1.5408552 -329.81612 0 469400 -329.81612 -329.81612 0.10234634 0.48026265 0.30784812 -0.48107173 -329.81612 0 469500 -329.81612 -329.81612 -0.19430513 -0.11951266 -0.2586297 -0.20477302 -329.81612 0 469600 -329.81612 -329.81612 0.00047543186 0.023241478 -0.0058238136 -0.015991368 -329.81612 0 469700 -329.81612 -329.81612 0.00012753488 0.00013562557 0.00010446037 0.00014251868 -329.81612 0 469717 -329.81612 -329.81612 -7.7441844e-05 -8.3829685e-05 -3.3543686e-05 -0.00011495216 -329.81612 0 Loop time of 0.445918 on 1 procs for 599 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.816040134 -329.816123849 -329.816123849 Force two-norm initial, final = 0.12891 2.13565e-07 Force max component initial, final = 0.122165 1.42709e-07 Final line search alpha, max atom move = 1 1.42709e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38091 | 0.38091 | 0.38091 | 0.0 | 85.42 Neigh | 0.0070848 | 0.0070848 | 0.0070848 | 0.0 | 1.59 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 3.05 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.04367 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 469717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469717 -329.83424 -329.83424 -94.102315 -1.8179676 -24.148216 -256.34076 -329.83424 0 469800 -329.83469 -329.83469 3.9786435 0.58271956 2.1447318 9.208479 -329.83469 0 469900 -329.83469 -329.83469 0.74543903 0.03590766 1.3046493 0.89576012 -329.83469 0 470000 -329.83469 -329.83469 0.53635226 1.1782128 0.13703119 0.2938128 -329.83469 0 470100 -329.83469 -329.83469 -0.017000388 -0.016060354 0.010906944 -0.045847753 -329.83469 0 470200 -329.83469 -329.83469 0.0003931241 -0.012701473 0.0085861333 0.0052947121 -329.83469 0 470300 -329.83469 -329.83469 2.494921e-05 -0.00039016627 5.3833118e-05 0.00041118079 -329.83469 0 470400 -329.83469 -329.83469 1.0223862e-07 -3.9969725e-08 -2.1307516e-06 2.4774372e-06 -329.83469 0 470500 -329.83469 -329.83469 -4.8526875e-07 -5.3464373e-07 -5.1000229e-07 -4.1116023e-07 -329.83469 0 470561 -329.83469 -329.83469 -2.7255709e-08 -4.1084717e-08 -3.9367202e-08 -1.3152065e-09 -329.83469 0 Loop time of 0.825065 on 1 procs for 844 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 = -329.834240777 -329.834693083 -329.834693083 Force two-norm initial, final = 0.331518 7.23022e-11 Force max component initial, final = 0.318227 5.09987e-11 Final line search alpha, max atom move = 1 5.09987e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69552 | 0.69552 | 0.69552 | 0.0 | 84.30 Neigh | 0.017541 | 0.017541 | 0.017541 | 0.0 | 2.13 Comm | 0.032338 | 0.032338 | 0.032338 | 0.0 | 3.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.10 Other | | 0.07871 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 46 Dangerous builds = 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 : 470561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470561 -329.86278 -329.86278 -140.65962 20.773078 -39.760992 -402.99094 -329.86278 0 470600 -329.86385 -329.86385 8.9672723 8.4677279 6.7783827 11.655706 -329.86385 0 470700 -329.86388 -329.86388 0.10719794 0.69081353 -1.0887649 0.71954518 -329.86388 0 470800 -329.86388 -329.86388 0.0075930881 -0.36571086 -0.12433432 0.51282445 -329.86388 0 470900 -329.86388 -329.86388 0.18581905 0.10204267 0.55696859 -0.10155409 -329.86388 0 471000 -329.86388 -329.86388 0.0066598879 0.00086442439 0.018032119 0.0010831207 -329.86388 0 471051 -329.86388 -329.86388 -0.0029331353 -0.003085024 -0.0032066937 -0.0025076881 -329.86388 0 Loop time of 0.600492 on 1 procs for 490 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.862784453 -329.863878565 -329.863878565 Force two-norm initial, final = 0.521067 6.34428e-06 Force max component initial, final = 0.50024 3.98005e-06 Final line search alpha, max atom move = 1 3.98005e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50746 | 0.50746 | 0.50746 | 0.0 | 84.51 Neigh | 0.022035 | 0.022035 | 0.022035 | 0.0 | 3.67 Comm | 0.01533 | 0.01533 | 0.01533 | 0.0 | 2.55 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.05505 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 471051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471051 -329.90108 -329.90108 -188.86282 34.112793 -55.441261 -545.25999 -329.90108 0 471100 -329.90304 -329.90304 -12.174087 0.19622437 -33.359045 -3.3594403 -329.90304 0 471200 -329.90309 -329.90309 0.23571819 1.6062368 -0.14597671 -0.75310546 -329.90309 0 471300 -329.90309 -329.90309 0.12607997 0.068177902 0.10227538 0.20778663 -329.90309 0 471400 -329.90309 -329.90309 0.083817328 0.065527522 0.14544781 0.040476649 -329.90309 0 471500 -329.90309 -329.90309 -0.00034527168 -0.0041803308 -0.0058314817 0.0089759975 -329.90309 0 471565 -329.90309 -329.90309 -0.013565336 -0.017702469 -0.0095074566 -0.013486084 -329.90309 0 Loop time of 0.439296 on 1 procs for 514 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901084698 -329.903094739 -329.903094739 Force two-norm initial, final = 0.704952 3.02232e-05 Force max component initial, final = 0.676756 2.19662e-05 Final line search alpha, max atom move = 1 2.19662e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35356 | 0.35356 | 0.35356 | 0.0 | 80.48 Neigh | 0.02433 | 0.02433 | 0.02433 | 0.0 | 5.54 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.18 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.12 Other | | 0.04681 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471565 -329.94902 -329.94902 -239.18553 33.421659 -68.91614 -682.0621 -329.94902 0 471600 -329.95205 -329.95205 -8.7083589 -24.566685 -20.160245 18.601853 -329.95205 0 471700 -329.9522 -329.9522 0.96221466 -2.160451 3.8836528 1.1634422 -329.9522 0 471800 -329.9522 -329.9522 0.31608229 -0.40206514 1.4952737 -0.14496169 -329.9522 0 471900 -329.9522 -329.9522 0.24230745 0.32480805 -0.32257046 0.72468475 -329.9522 0 472000 -329.9522 -329.9522 0.067023383 0.10067625 0.078204853 0.022189045 -329.9522 0 472100 -329.9522 -329.9522 0.0026655986 0.0027760564 0.0023201626 0.0029005769 -329.9522 0 472200 -329.9522 -329.9522 -9.4836763e-07 -8.9020293e-06 -7.2706705e-07 6.7839934e-06 -329.9522 0 472204 -329.9522 -329.9522 -1.8861155e-05 -2.0075515e-05 -1.8326635e-05 -1.8181315e-05 -329.9522 0 Loop time of 0.583765 on 1 procs for 639 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949020207 -329.952203445 -329.952203445 Force two-norm initial, final = 0.880533 4.69338e-08 Force max component initial, final = 0.846406 2.49048e-08 Final line search alpha, max atom move = 1 2.49048e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47768 | 0.47768 | 0.47768 | 0.0 | 81.83 Neigh | 0.036436 | 0.036436 | 0.036436 | 0.0 | 6.24 Comm | 0.017863 | 0.017863 | 0.017863 | 0.0 | 3.06 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.051 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472204 -330.00637 -330.00637 -279.3042 37.720449 -75.775193 -799.85784 -330.00637 0 472300 -330.01079 -330.01079 -6.5990547 -9.4779735 -5.8963863 -4.4228043 -330.01079 0 472400 -330.01083 -330.01083 -0.056474799 2.2945228 -2.0128741 -0.45107318 -330.01083 0 472500 -330.01084 -330.01084 -0.26156918 -0.51445789 -0.024156195 -0.24609345 -330.01084 0 472600 -330.01084 -330.01084 -0.014129039 -0.0060839809 0.076621991 -0.11292513 -330.01084 0 472678 -330.01084 -330.01084 -0.036787287 -0.054729673 -0.034330243 -0.021301946 -330.01084 0 Loop time of 0.51496 on 1 procs for 474 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 = -330.006371449 -330.010835347 -330.010835347 Force two-norm initial, final = 1.03153 8.80084e-05 Force max component initial, final = 0.992371 6.78759e-05 Final line search alpha, max atom move = 1 6.78759e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38311 | 0.38311 | 0.38311 | 0.0 | 74.40 Neigh | 0.079282 | 0.079282 | 0.079282 | 0.0 | 15.40 Comm | 0.014418 | 0.014418 | 0.014418 | 0.0 | 2.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.10 Other | | 0.03757 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472678 -330.07174 -330.07174 -300.21704 54.756756 -74.807896 -880.59998 -330.07174 0 472700 -330.07693 -330.07693 3.0359994 63.002255 -62.120475 8.2262185 -330.07693 0 472800 -330.07732 -330.07732 -8.8902562 -4.4538509 -16.708761 -5.5081567 -330.07732 0 472900 -330.07733 -330.07733 -0.56090844 -1.0892551 -0.45781879 -0.13565139 -330.07733 0 473000 -330.07733 -330.07733 -0.019479843 0.063976141 -0.061082116 -0.061333554 -330.07733 0 473100 -330.07733 -330.07733 0.014599695 0.0063100122 0.022588871 0.014900201 -330.07733 0 473160 -330.07733 -330.07733 0.00013370718 -0.0022918964 0.0018383233 0.00085469465 -330.07733 0 Loop time of 0.84786 on 1 procs for 482 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 = -330.07174343 -330.07733045 -330.07733045 Force two-norm initial, final = 1.13586 3.97914e-06 Force max component initial, final = 1.09227 2.84151e-06 Final line search alpha, max atom move = 1 2.84151e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68013 | 0.68013 | 0.68013 | 0.0 | 80.22 Neigh | 0.056393 | 0.056393 | 0.056393 | 0.0 | 6.65 Comm | 0.030768 | 0.030768 | 0.030768 | 0.0 | 3.63 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.06 Other | | 0.07995 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 473160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473160 -330.14192 -330.14192 -303.6492 69.967812 -69.576394 -911.33903 -330.14192 0 473200 -330.14798 -330.14798 -5.5718906 -2.7497557 35.640777 -49.606693 -330.14798 0 473300 -330.1482 -330.1482 0.19981313 -1.0091866 -0.96028575 2.5689117 -330.1482 0 473400 -330.14822 -330.14822 0.023960752 0.086012202 -0.18437779 0.17024785 -330.14822 0 473500 -330.14822 -330.14822 0.021404148 0.022501032 0.05108882 -0.0093774067 -330.14822 0 473591 -330.14822 -330.14822 0.011305476 0.032912051 0.035360248 -0.034355871 -330.14822 0 Loop time of 0.371577 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.14191974 -330.148215739 -330.148215739 Force two-norm initial, final = 1.17712 7.82998e-05 Force max component initial, final = 1.1301 4.38379e-05 Final line search alpha, max atom move = 1 4.38379e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28258 | 0.28258 | 0.28258 | 0.0 | 76.05 Neigh | 0.042989 | 0.042989 | 0.042989 | 0.0 | 11.57 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 3.45 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.11 Other | | 0.0327 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473591 -330.2119 -330.2119 -293.52528 69.139599 -63.302243 -886.4132 -330.2119 0 473600 -330.21691 -330.21691 -64.443552 -115.56852 -125.21678 47.454645 -330.21691 0 473700 -330.21827 -330.21827 10.128484 22.286957 -1.1749791 9.2734748 -330.21827 0 473800 -330.21828 -330.21828 -2.2907262 -1.8016864 -2.9660217 -2.1044704 -330.21828 0 473900 -330.21828 -330.21828 -0.068954051 -0.10172122 -0.2095173 0.10437636 -330.21828 0 474000 -330.21828 -330.21828 0.11764004 0.030670273 -0.014751706 0.33700154 -330.21828 0 474100 -330.21828 -330.21828 0.0010593392 -0.0075657366 -0.001752275 0.012496029 -330.21828 0 474126 -330.21828 -330.21828 0.00032509558 0.0013607318 -0.00084127814 0.00045583304 -330.21828 0 Loop time of 0.43993 on 1 procs for 535 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 = -330.211899419 -330.218284208 -330.218284208 Force two-norm initial, final = 1.14655 2.2093e-06 Force max component initial, final = 1.0989 1.68605e-06 Final line search alpha, max atom move = 1 1.68605e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35254 | 0.35254 | 0.35254 | 0.0 | 80.14 Neigh | 0.03455 | 0.03455 | 0.03455 | 0.0 | 7.85 Comm | 0.014063 | 0.014063 | 0.014063 | 0.0 | 3.20 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.03815 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 90 Dangerous builds = 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 : 474126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474126 -330.27519 -330.27519 -268.85089 49.173786 -56.323599 -799.40286 -330.27519 0 474200 -330.28073 -330.28073 -120.00783 -119.45605 -98.824301 -141.74315 -330.28073 0 474300 -330.28085 -330.28085 -1.3906939 -1.2916122 -3.0988928 0.21842334 -330.28085 0 474400 -330.28085 -330.28085 -0.9493608 -1.2249349 -1.517947 -0.10520046 -330.28085 0 474500 -330.28085 -330.28085 0.0024915561 -0.060167253 0.030579827 0.037062094 -330.28085 0 474600 -330.28085 -330.28085 1.1187767e-05 -0.00031017245 0.00017318371 0.00017055205 -330.28085 0 474700 -330.28085 -330.28085 3.0075488e-06 4.8336408e-05 -6.163525e-05 2.2321489e-05 -330.28085 0 474800 -330.28085 -330.28085 4.5748923e-07 2.2632332e-06 3.7559288e-06 -4.6466944e-06 -330.28085 0 474900 -330.28085 -330.28085 -1.1761916e-09 -1.9965562e-10 -4.6640033e-09 1.3350843e-09 -330.28085 0 474922 -330.28085 -330.28085 -2.4197031e-08 -2.7687622e-08 -3.7082759e-08 -7.8207114e-09 -330.28085 0 Loop time of 0.607654 on 1 procs for 796 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275185245 -330.280850338 -330.280850338 Force two-norm initial, final = 1.03471 5.92374e-11 Force max component initial, final = 0.990791 4.59518e-11 Final line search alpha, max atom move = 1 4.59518e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49652 | 0.49652 | 0.49652 | 0.0 | 81.71 Neigh | 0.031622 | 0.031622 | 0.031622 | 0.0 | 5.20 Comm | 0.024247 | 0.024247 | 0.024247 | 0.0 | 3.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.13 Other | | 0.05437 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474922 -330.32431 -330.32431 -220.58738 16.264399 -46.656155 -631.37037 -330.32431 0 475000 -330.32823 -330.32823 7.1977904 5.5723643 10.493113 5.5278944 -330.32823 0 475100 -330.32828 -330.32828 -0.66079 0.43401308 0.061118245 -2.4775013 -330.32828 0 475200 -330.32828 -330.32828 -0.10682533 -1.0333512 0.0038507483 0.70902451 -330.32828 0 475300 -330.32828 -330.32828 -0.14376498 -0.1858598 -0.10644042 -0.13899471 -330.32828 0 475400 -330.32828 -330.32828 0.0056979096 -0.061217323 0.091222036 -0.012910983 -330.32828 0 475468 -330.32828 -330.32828 -0.00027780215 -0.0031824352 -0.00015683844 0.0025058672 -330.32828 0 Loop time of 0.586923 on 1 procs for 546 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324309445 -330.328281043 -330.328281043 Force two-norm initial, final = 0.817738 5.44104e-06 Force max component initial, final = 0.78235 3.94181e-06 Final line search alpha, max atom move = 1 3.94181e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44639 | 0.44639 | 0.44639 | 0.0 | 76.06 Neigh | 0.033646 | 0.033646 | 0.033646 | 0.0 | 5.73 Comm | 0.029988 | 0.029988 | 0.029988 | 0.0 | 5.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.07627 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475468 -330.35208 -330.35208 -130.85551 -11.978104 -29.399266 -351.18915 -330.35208 0 475500 -330.35347 -330.35347 4.8698414 -28.938188 33.282093 10.265619 -330.35347 0 475600 -330.35357 -330.35357 -0.52082381 -0.57725853 -0.20803268 -0.7771802 -330.35357 0 475700 -330.35358 -330.35358 -0.56684947 -0.72473074 0.1483308 -1.1241485 -330.35358 0 475800 -330.35358 -330.35358 0.40974107 0.42677451 0.092599057 0.70984963 -330.35358 0 475900 -330.35358 -330.35358 0.056134751 0.045770817 0.061285161 0.061348275 -330.35358 0 476000 -330.35358 -330.35358 0.00014431432 -0.00027639161 0.0007366772 -2.7342638e-05 -330.35358 0 476100 -330.35358 -330.35358 9.0749955e-05 5.5951191e-06 0.00020464491 6.200984e-05 -330.35358 0 476131 -330.35358 -330.35358 -2.8417538e-06 1.5387327e-05 -1.0889188e-05 -1.3023401e-05 -330.35358 0 Loop time of 0.512237 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352076081 -330.353581308 -330.353581308 Force two-norm initial, final = 0.457381 2.97809e-08 Force max component initial, final = 0.435082 1.90584e-08 Final line search alpha, max atom move = 1 1.90584e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41728 | 0.41728 | 0.41728 | 0.0 | 81.46 Neigh | 0.030524 | 0.030524 | 0.030524 | 0.0 | 5.96 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.21 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.12 Other | | 0.04722 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476131 -330.35328 -330.35328 33.124834 -4.6883904 6.8423575 97.220534 -330.35328 0 476200 -330.35357 -330.35357 -3.0619039 0.50878532 -3.1719249 -6.522572 -330.35357 0 476300 -330.35357 -330.35357 1.0082653 2.6377051 2.6048934 -2.2178026 -330.35357 0 476400 -330.35358 -330.35358 -0.38229707 -0.33559237 -1.2555896 0.44429078 -330.35358 0 476500 -330.35358 -330.35358 -0.16045023 -0.20403996 -0.11690184 -0.16040888 -330.35358 0 476600 -330.35358 -330.35358 0.00026287517 -0.00094540065 0.0022116664 -0.0004776402 -330.35358 0 476700 -330.35358 -330.35358 -0.00021924111 -0.00018614126 -0.0002582806 -0.00021330147 -330.35358 0 476793 -330.35358 -330.35358 -1.2167133e-08 -4.3208459e-08 -3.2201325e-08 3.8908387e-08 -330.35358 0 Loop time of 0.498935 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353282779 -330.353576911 -330.353576911 Force two-norm initial, final = 0.137379 4.01792e-10 Force max component initial, final = 0.120429 1.05932e-10 Final line search alpha, max atom move = 1 1.05932e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4123 | 0.4123 | 0.4123 | 0.0 | 82.64 Neigh | 0.023773 | 0.023773 | 0.023773 | 0.0 | 4.76 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 3.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.12 Other | | 0.04628 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476793 -330.32653 -330.32653 203.02836 -2.0829781 52.489031 558.67903 -330.32653 0 476800 -330.32824 -330.32824 -18.302757 -4.0214951 7.7598751 -58.646651 -330.32824 0 476900 -330.32898 -330.32898 8.7516587 2.6590964 15.590187 8.0056929 -330.32898 0 477000 -330.32898 -330.32898 -0.071244763 -0.29078896 -0.098580468 0.17563514 -330.32898 0 477100 -330.32898 -330.32898 -0.022017886 0.0026642825 -0.1257595 0.057041558 -330.32898 0 477200 -330.32898 -330.32898 0.0045710069 0.0099985274 0.0025017628 0.0012127305 -330.32898 0 477300 -330.32898 -330.32898 -4.2193835e-06 1.3223833e-05 -3.0218275e-05 4.3362914e-06 -330.32898 0 477322 -330.32898 -330.32898 -8.1802111e-08 -2.4956385e-06 -1.6794233e-06 3.9296555e-06 -330.32898 0 Loop time of 0.425754 on 1 procs for 529 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326525081 -330.32898329 -330.32898329 Force two-norm initial, final = 0.723562 9.98867e-09 Force max component initial, final = 0.692062 4.86712e-09 Final line search alpha, max atom move = 1 4.86712e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34701 | 0.34701 | 0.34701 | 0.0 | 81.51 Neigh | 0.024021 | 0.024021 | 0.024021 | 0.0 | 5.64 Comm | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.26 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.04018 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 64 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 : 477322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477322 -330.27981 -330.27981 280.59121 -40.089558 81.166511 800.69667 -330.27981 0 477400 -330.28443 -330.28443 22.436513 27.074154 21.113638 19.121749 -330.28443 0 477500 -330.28447 -330.28447 -1.7594815 -2.519275 -1.2528358 -1.5063338 -330.28447 0 477600 -330.28447 -330.28447 0.15251183 0.12333818 0.22536303 0.10883429 -330.28447 0 477700 -330.28447 -330.28447 1.180325 1.3453564 1.1944077 1.0012107 -330.28447 0 477800 -330.28447 -330.28447 -0.12327298 -0.094180146 -0.18199102 -0.093647759 -330.28447 0 477900 -330.28447 -330.28447 0.00069290162 0.00059584454 0.00059831858 0.00088454174 -330.28447 0 477973 -330.28447 -330.28447 -0.00011947903 -0.00011409988 -0.00012138507 -0.00012295215 -330.28447 0 Loop time of 0.535729 on 1 procs for 651 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 = -330.279805927 -330.284471925 -330.284471925 Force two-norm initial, final = 1.03868 3.04325e-07 Force max component initial, final = 0.992008 1.52298e-07 Final line search alpha, max atom move = 1 1.52298e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43369 | 0.43369 | 0.43369 | 0.0 | 80.95 Neigh | 0.033545 | 0.033545 | 0.033545 | 0.0 | 6.26 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 3.24 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.11 Other | | 0.05038 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477973 -330.22129 -330.22129 311.20417 -76.93696 98.329843 912.21962 -330.22129 0 478000 -330.22675 -330.22675 -45.64356 -52.318602 13.606277 -98.218356 -330.22675 0 478100 -330.22708 -330.22708 8.1205058 8.9138932 7.7979076 7.6497166 -330.22708 0 478200 -330.22709 -330.22709 0.80861088 0.69215169 1.3706419 0.36303907 -330.22709 0 478300 -330.22709 -330.22709 0.84576949 1.5326052 0.59889466 0.40580861 -330.22709 0 478400 -330.22709 -330.22709 0.010143569 -0.024122688 -0.05439115 0.10894455 -330.22709 0 478500 -330.22709 -330.22709 -0.0021653628 -0.015405534 0.0052026851 0.0037067607 -330.22709 0 478600 -330.22709 -330.22709 -0.00023485362 -0.017404336 -0.0036410767 0.020340852 -330.22709 0 478700 -330.22709 -330.22709 7.5716424e-06 -0.00027171327 1.6859257e-05 0.00027756894 -330.22709 0 478800 -330.22709 -330.22709 -1.910227e-08 -1.0220324e-07 5.8485621e-08 -1.3589193e-08 -330.22709 0 478824 -330.22709 -330.22709 6.4498231e-07 1.1861673e-06 9.6407843e-08 6.5237179e-07 -330.22709 0 Loop time of 0.672426 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.221293101 -330.227094319 -330.227094319 Force two-norm initial, final = 1.18645 1.72446e-09 Force max component initial, final = 1.1304 1.47057e-09 Final line search alpha, max atom move = 1 1.47057e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54959 | 0.54959 | 0.54959 | 0.0 | 81.73 Neigh | 0.037408 | 0.037408 | 0.037408 | 0.0 | 5.56 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 3.19 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.06298 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478824 -330.15765 -330.15765 316.51222 -98.260973 106.39081 941.40683 -330.15765 0 478900 -330.16353 -330.16353 10.687872 4.5761601 15.70602 11.781435 -330.16353 0 479000 -330.16361 -330.16361 -2.494316 -1.8314109 -2.4639936 -3.1875433 -330.16361 0 479100 -330.16362 -330.16362 -0.031949333 -0.52080081 0.015066143 0.40988666 -330.16362 0 479200 -330.16362 -330.16362 -4.846364e-05 0.00024936451 -8.4682147e-05 -0.00031007328 -330.16362 0 479300 -330.16362 -330.16362 -5.9631794e-08 1.6491216e-08 -4.8700642e-07 2.9161983e-07 -330.16362 0 479400 -330.16362 -330.16362 9.5018752e-09 -4.5401665e-09 1.8595854e-08 1.4449938e-08 -330.16362 0 479424 -330.16362 -330.16362 2.5561955e-09 7.175151e-09 1.2258319e-08 -1.1764884e-08 -330.16362 0 Loop time of 0.476718 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.157645004 -330.163615705 -330.163615705 Force two-norm initial, final = 1.22657 2.91992e-11 Force max component initial, final = 1.16681 1.51959e-11 Final line search alpha, max atom move = 1 1.51959e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3843 | 0.3843 | 0.3843 | 0.0 | 80.61 Neigh | 0.032749 | 0.032749 | 0.032749 | 0.0 | 6.87 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.12 Other | | 0.04349 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479424 -330.09424 -330.09424 307.5396 -98.913215 107.95538 913.57663 -330.09424 0 479500 -330.09964 -330.09964 -33.966282 -58.221268 6.2662981 -49.943877 -330.09964 0 479600 -330.0997 -330.0997 2.8730686 3.6515646 2.3170088 2.6506326 -330.0997 0 479700 -330.0997 -330.0997 -0.68629831 -0.51492081 -1.7152585 0.17128433 -330.0997 0 479800 -330.0997 -330.0997 -0.18837279 -0.30695017 -0.089006872 -0.16916134 -330.0997 0 479900 -330.0997 -330.0997 -0.10265302 -0.19189238 0.0094772362 -0.1255439 -330.0997 0 480000 -330.0997 -330.0997 -0.0070557699 -0.0098634314 -0.0037810509 -0.0075228274 -330.0997 0 480070 -330.0997 -330.0997 0.002445771 0.0069982683 -0.00095849871 0.0012975434 -330.0997 0 Loop time of 0.500633 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.094241238 -330.099702847 -330.099702847 Force two-norm initial, final = 1.19055 9.04759e-06 Force max component initial, final = 1.13257 8.67971e-06 Final line search alpha, max atom move = 1 8.67971e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40971 | 0.40971 | 0.40971 | 0.0 | 81.84 Neigh | 0.026738 | 0.026738 | 0.026738 | 0.0 | 5.34 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 3.20 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04742 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 69 Dangerous builds = 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 : 480070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480070 -330.0353 -330.0353 289.01183 -81.109184 104.80409 843.34057 -330.0353 0 480100 -330.0396 -330.0396 65.297704 105.06516 66.825737 24.002218 -330.0396 0 480200 -330.03984 -330.03984 -0.41465677 0.087837864 0.29993965 -1.6317478 -330.03984 0 480300 -330.03984 -330.03984 -0.081128061 0.1447582 -0.061615139 -0.32652724 -330.03984 0 480400 -330.03984 -330.03984 -0.062817912 -0.0057359334 -0.17949621 -0.0032215891 -330.03984 0 480500 -330.03984 -330.03984 0.0072595304 -0.0075471495 0.0067404442 0.022585296 -330.03984 0 480600 -330.03984 -330.03984 0.00037789229 0.00085769666 0.00011582739 0.00016015281 -330.03984 0 480700 -330.03984 -330.03984 -1.0950098e-05 1.0832432e-05 -2.1586808e-05 -2.2095918e-05 -330.03984 0 480800 -330.03984 -330.03984 3.6276226e-08 -3.514682e-07 -7.9367915e-08 5.396648e-07 -330.03984 0 480805 -330.03984 -330.03984 -1.497008e-08 -1.0320599e-08 -3.0483918e-09 -3.1541251e-08 -330.03984 0 Loop time of 0.586474 on 1 procs for 735 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.035297568 -330.039844418 -330.039844418 Force two-norm initial, final = 1.09768 1.07387e-10 Force max component initial, final = 1.04573 3.91053e-11 Final line search alpha, max atom move = 1 3.91053e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47927 | 0.47927 | 0.47927 | 0.0 | 81.72 Neigh | 0.032469 | 0.032469 | 0.032469 | 0.0 | 5.54 Comm | 0.019066 | 0.019066 | 0.019066 | 0.0 | 3.25 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.05479 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480805 -329.98383 -329.98383 258.44828 -59.287644 95.537359 739.09513 -329.98383 0 480900 -329.98725 -329.98725 -1.3845983 0.39405186 -0.99770152 -3.5501453 -329.98725 0 481000 -329.98726 -329.98726 -0.45008474 0.66347826 -0.58606806 -1.4276644 -329.98726 0 481100 -329.98726 -329.98726 -2.1930668 -4.7446349 -0.71515526 -1.1194101 -329.98726 0 481200 -329.98726 -329.98726 0.058268882 0.040537294 0.19723179 -0.062962437 -329.98726 0 481300 -329.98726 -329.98726 0.043965809 0.12757869 0.046440224 -0.042121487 -329.98726 0 481400 -329.98726 -329.98726 0.0026145916 -0.00022009773 -0.0024302052 0.010494078 -329.98726 0 481500 -329.98726 -329.98726 0.0031108302 0.0029185858 0.0064370374 -2.313258e-05 -329.98726 0 481600 -329.98726 -329.98726 -1.9456858e-08 2.2230552e-06 2.2117852e-06 -4.493211e-06 -329.98726 0 481656 -329.98726 -329.98726 1.7051738e-08 -8.3621906e-08 2.04822e-07 -7.0044882e-08 -329.98726 0 Loop time of 0.66039 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.983830448 -329.987261377 -329.987261377 Force two-norm initial, final = 0.960571 2.90626e-10 Force max component initial, final = 0.916668 2.54077e-10 Final line search alpha, max atom move = 1 2.54077e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54582 | 0.54582 | 0.54582 | 0.0 | 82.65 Neigh | 0.030241 | 0.030241 | 0.030241 | 0.0 | 4.58 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 3.17 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.12 Other | | 0.06249 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481656 -329.94149 -329.94149 214.29453 -45.003319 79.03667 608.85022 -329.94149 0 481700 -329.9437 -329.9437 -2.6549306 -13.65972 2.4505388 3.244389 -329.9437 0 481800 -329.94378 -329.94378 -1.8625598 -2.4920267 0.30803019 -3.4036828 -329.94378 0 481900 -329.94378 -329.94378 -0.64389605 0.37486019 -1.1535104 -1.1530379 -329.94378 0 482000 -329.94379 -329.94379 -0.29189437 0.15284479 -0.69488686 -0.33364105 -329.94379 0 482100 -329.94379 -329.94379 -0.0029122328 -0.037806443 0.014277708 0.014792037 -329.94379 0 482200 -329.94379 -329.94379 0.0024387931 0.0019908143 0.002717251 0.0026083141 -329.94379 0 482230 -329.94379 -329.94379 6.6804584e-05 0.00015925072 0.00087494579 -0.00083378276 -329.94379 0 Loop time of 0.459878 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 = -329.941488757 -329.943785442 -329.943785442 Force two-norm initial, final = 0.790345 1.75738e-06 Force max component initial, final = 0.755286 1.08555e-06 Final line search alpha, max atom move = 1 1.08555e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37115 | 0.37115 | 0.37115 | 0.0 | 80.71 Neigh | 0.030205 | 0.030205 | 0.030205 | 0.0 | 6.57 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 3.26 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.11 Other | | 0.04291 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 77 Dangerous builds = 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 : 482230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482230 -329.90899 -329.90899 165.07413 -28.099474 58.65781 464.66404 -329.90899 0 482300 -329.91029 -329.91029 16.387637 32.315525 -20.209683 37.05707 -329.91029 0 482400 -329.91031 -329.91031 0.22446489 0.1033285 0.16496545 0.40510071 -329.91031 0 482500 -329.91031 -329.91031 0.10480689 0.065145735 0.20001363 0.049261299 -329.91031 0 482600 -329.91031 -329.91031 -0.1282244 -0.10185909 -0.097532625 -0.1852815 -329.91031 0 482700 -329.91031 -329.91031 -0.010903637 -0.0036248462 -0.012357882 -0.016728183 -329.91031 0 482800 -329.91031 -329.91031 -0.15932062 -0.22728803 -0.30105127 0.050377437 -329.91031 0 482900 -329.91031 -329.91031 -0.066646667 -0.093559189 -0.11606765 0.0096868358 -329.91031 0 483000 -329.91031 -329.91031 0.00039236906 0.0037606067 -0.00099840269 -0.0015850969 -329.91031 0 483100 -329.91031 -329.91031 8.3079702e-05 1.9910061e-05 0.00024096561 -1.1636563e-05 -329.91031 0 483200 -329.91031 -329.91031 8.6210465e-10 1.2982125e-08 1.9383056e-08 -2.9778868e-08 -329.91031 0 483250 -329.91031 -329.91031 5.5799719e-09 9.772397e-09 9.791918e-09 -2.8243994e-09 -329.91031 0 Loop time of 0.763518 on 1 procs for 1020 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908985074 -329.910307752 -329.910307752 Force two-norm initial, final = 0.601867 1.79744e-11 Force max component initial, final = 0.576522 1.21507e-11 Final line search alpha, max atom move = 1 1.21507e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63407 | 0.63407 | 0.63407 | 0.0 | 83.05 Neigh | 0.031249 | 0.031249 | 0.031249 | 0.0 | 4.09 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 3.21 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.12 Other | | 0.07264 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483250 -329.88699 -329.88699 116.39997 -3.2707875 38.314033 314.15667 -329.88699 0 483300 -329.88757 -329.88757 -3.7711981 -18.191051 1.6410705 5.2363865 -329.88757 0 483400 -329.88759 -329.88759 -0.41276175 0.2696143 -0.33956155 -1.168338 -329.88759 0 483500 -329.88759 -329.88759 -0.076821792 0.10144578 -0.25718702 -0.074724132 -329.88759 0 483600 -329.88759 -329.88759 -0.27428632 -0.084720136 -0.51616345 -0.22197537 -329.88759 0 483700 -329.88759 -329.88759 0.0018194603 0.0015411263 0.0047776828 -0.00086042825 -329.88759 0 483800 -329.88759 -329.88759 8.282552e-05 -0.000383513 0.00042555943 0.00020643013 -329.88759 0 483900 -329.88759 -329.88759 6.5993865e-05 0.00046671859 -0.0003259485 5.7211506e-05 -329.88759 0 484000 -329.88759 -329.88759 -2.7803303e-08 -2.786647e-07 -2.8800947e-07 4.8326426e-07 -329.88759 0 484100 -329.88759 -329.88759 4.6776013e-08 6.3329526e-08 7.1509903e-09 6.9847523e-08 -329.88759 0 484200 -329.88759 -329.88759 -8.0807566e-10 1.2905712e-09 -4.3681604e-09 6.5336218e-10 -329.88759 0 484219 -329.88759 -329.88759 3.2825586e-09 5.2010491e-09 2.9015432e-09 1.7450836e-09 -329.88759 0 Loop time of 0.734781 on 1 procs for 969 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886992862 -329.887591476 -329.887591476 Force two-norm initial, final = 0.405602 7.90892e-12 Force max component initial, final = 0.389838 6.45479e-12 Final line search alpha, max atom move = 1 6.45479e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62001 | 0.62001 | 0.62001 | 0.0 | 84.38 Neigh | 0.018454 | 0.018454 | 0.018454 | 0.0 | 2.51 Comm | 0.023058 | 0.023058 | 0.023058 | 0.0 | 3.14 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.12 Other | | 0.07221 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 484219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484219 -329.8763 -329.8763 61.167557 9.0679709 18.768368 155.66633 -329.8763 0 484300 -329.87644 -329.87644 1.6775979 3.2394642 2.0368191 -0.24348952 -329.87644 0 484400 -329.87644 -329.87644 -0.050552709 0.031130843 0.052427356 -0.23521633 -329.87644 0 484500 -329.87644 -329.87644 -0.042686294 0.21173103 0.15476734 -0.49455725 -329.87644 0 484600 -329.87644 -329.87644 -0.32379285 -0.61588015 -0.48371488 0.12821649 -329.87644 0 484700 -329.87644 -329.87644 -0.0004175402 0.0045351012 -0.00011541412 -0.0056723077 -329.87644 0 484800 -329.87644 -329.87644 0.001464615 0.0017012869 0.0011878658 0.0015046923 -329.87644 0 484900 -329.87644 -329.87644 -0.0001358621 -0.00020644851 -0.00014638544 -5.4752363e-05 -329.87644 0 485000 -329.87644 -329.87644 1.6431036e-07 1.657623e-07 1.4883267e-07 1.783361e-07 -329.87644 0 485100 -329.87644 -329.87644 -6.1919828e-08 -8.3282062e-08 -4.6192168e-08 -5.6285252e-08 -329.87644 0 485200 -329.87644 -329.87644 5.332825e-12 -7.7783619e-09 -8.6193846e-10 8.6562988e-09 -329.87644 0 485260 -329.87644 -329.87644 -5.1630999e-09 -5.6133318e-09 -2.4707147e-09 -7.4052533e-09 -329.87644 0 Loop time of 0.766688 on 1 procs for 1041 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876295682 -329.876444178 -329.876444178 Force two-norm initial, final = 0.201014 1.31688e-11 Force max component initial, final = 0.193186 9.19005e-12 Final line search alpha, max atom move = 1 9.19005e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.656 | 0.656 | 0.656 | 0.0 | 85.56 Neigh | 0.010826 | 0.010826 | 0.010826 | 0.0 | 1.41 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 3.07 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.13 Other | | 0.07514 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 485260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485260 -329.87728 -329.87728 -3.7153776 -1.0746659 -0.58597064 -9.4854962 -329.87728 0 485300 -329.8773 -329.8773 0.31960584 0.024275302 -0.23299917 1.1675414 -329.8773 0 485400 -329.8773 -329.8773 1.2311996 1.1782035 0.95424468 1.5611506 -329.8773 0 485500 -329.8773 -329.8773 0.053855824 -0.1422835 0.19401062 0.10984036 -329.8773 0 485600 -329.8773 -329.8773 0.040755712 0.23510305 -0.021446375 -0.091389543 -329.8773 0 485700 -329.8773 -329.8773 -0.012708373 -0.041722907 -0.042853436 0.046451224 -329.8773 0 485745 -329.8773 -329.8773 -0.0075695827 -0.027152455 -0.048078059 0.052521766 -329.8773 0 Loop time of 0.34568 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877281662 -329.877298562 -329.877298562 Force two-norm initial, final = 0.0212206 0.000135798 Force max component initial, final = 0.0117724 6.51843e-05 Final line search alpha, max atom move = 1 6.51843e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29752 | 0.29752 | 0.29752 | 0.0 | 86.07 Neigh | 0.0040193 | 0.0040193 | 0.0040193 | 0.0 | 1.16 Comm | 0.010473 | 0.010473 | 0.010473 | 0.0 | 3.03 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.13 Other | | 0.03312 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 485745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485745 -329.88974 -329.88974 -65.549977 -6.5679049 -19.91351 -170.16852 -329.88974 0 485800 -329.88997 -329.88997 2.1727768 1.4778971 0.063625427 4.9768078 -329.88997 0 485900 -329.88997 -329.88997 -0.43776671 -0.093027935 -0.50232118 -0.71795103 -329.88997 0 486000 -329.88997 -329.88997 -1.6470591 -2.2641507 -1.4028995 -1.2741269 -329.88997 0 486100 -329.88997 -329.88997 -0.095541254 -0.091970915 0.010175333 -0.20482818 -329.88997 0 486200 -329.88997 -329.88997 0.022819931 -0.0072770023 0.11611775 -0.040380951 -329.88997 0 486300 -329.88997 -329.88997 -0.02869801 0.066269555 -0.069234064 -0.083129522 -329.88997 0 486400 -329.88997 -329.88997 -0.055593163 -0.11213236 -0.050663338 -0.0039837917 -329.88997 0 486500 -329.88997 -329.88997 -0.009508007 -0.010516897 -0.0099744843 -0.0080326396 -329.88997 0 486600 -329.88997 -329.88997 2.6950919e-05 4.1766606e-05 4.0843865e-05 -1.7577146e-06 -329.88997 0 486700 -329.88997 -329.88997 -1.2176705e-06 -2.7040899e-06 -8.0232436e-08 -8.686893e-07 -329.88997 0 486800 -329.88997 -329.88997 3.4491804e-09 -6.3335688e-08 1.1695592e-07 -4.3272695e-08 -329.88997 0 486812 -329.88997 -329.88997 -3.0525112e-08 -2.3962859e-08 -5.0378296e-08 -1.723418e-08 -329.88997 0 Loop time of 0.800918 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.889744997 -329.889970001 -329.889970001 Force two-norm initial, final = 0.22194 7.63924e-11 Force max component initial, final = 0.211195 6.25201e-11 Final line search alpha, max atom move = 1 6.25201e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68663 | 0.68663 | 0.68663 | 0.0 | 85.73 Neigh | 0.0087886 | 0.0087886 | 0.0087886 | 0.0 | 1.10 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 3.05 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.12 Other | | 0.07986 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 486812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486812 -329.91303 -329.91303 -116.7459 9.1290076 -39.34869 -320.01802 -329.91303 0 486900 -329.91376 -329.91376 -4.9816654 0.64936339 -11.501791 -4.0925686 -329.91376 0 487000 -329.91376 -329.91376 0.19410324 -0.087332571 -0.65344569 1.323088 -329.91376 0 487100 -329.91376 -329.91376 -0.0028259868 -0.03338482 0.029687118 -0.0047802584 -329.91376 0 487200 -329.91376 -329.91376 -0.0012091227 0.029512417 -0.07626857 0.043128785 -329.91376 0 487300 -329.91376 -329.91376 -0.00015054557 4.2780688e-05 -7.1413311e-05 -0.00042300407 -329.91376 0 487389 -329.91376 -329.91376 2.2399102e-07 2.7920574e-06 -1.5797143e-06 -5.4036997e-07 -329.91376 0 Loop time of 0.444973 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.913033093 -329.913761787 -329.913761787 Force two-norm initial, final = 0.415459 6.93482e-09 Force max component initial, final = 0.397149 3.46454e-09 Final line search alpha, max atom move = 1 3.46454e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3707 | 0.3707 | 0.3707 | 0.0 | 83.31 Neigh | 0.015447 | 0.015447 | 0.015447 | 0.0 | 3.47 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 3.20 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.04399 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 487389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487389 -329.94641 -329.94641 -165.22604 26.765141 -59.392281 -463.05097 -329.94641 0 487400 -329.94773 -329.94773 62.61614 -3.6638381 198.57859 -7.0663303 -329.94773 0 487500 -329.94791 -329.94791 6.8578888 8.3469488 8.0942378 4.1324798 -329.94791 0 487600 -329.94791 -329.94791 -0.62085258 -0.5668195 -0.29462785 -1.0011104 -329.94791 0 487700 -329.94791 -329.94791 -0.40132715 0.024012419 -1.0572142 -0.17077971 -329.94791 0 487800 -329.94791 -329.94791 0.34813058 0.14625143 0.83824506 0.059895267 -329.94791 0 487900 -329.94791 -329.94791 0.010483477 0.083670809 -0.062052772 0.0098323939 -329.94791 0 488000 -329.94791 -329.94791 0.0051039527 -0.0058518714 0.016355603 0.0048081269 -329.94791 0 488038 -329.94791 -329.94791 0.0019405876 0.0014106038 0.0024219317 0.0019892274 -329.94791 0 Loop time of 0.501861 on 1 procs for 649 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946408745 -329.947909555 -329.947909555 Force two-norm initial, final = 0.60112 4.9981e-06 Force max component initial, final = 0.574596 3.00494e-06 Final line search alpha, max atom move = 1 3.00494e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41434 | 0.41434 | 0.41434 | 0.0 | 82.56 Neigh | 0.022075 | 0.022075 | 0.022075 | 0.0 | 4.40 Comm | 0.016167 | 0.016167 | 0.016167 | 0.0 | 3.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04853 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488038 -329.98942 -329.98942 -215.04997 33.42006 -78.15391 -600.41606 -329.98942 0 488100 -329.99191 -329.99191 -17.363513 -6.0415643 -27.97327 -18.075704 -329.99191 0 488200 -329.99195 -329.99195 0.3314366 0.3734795 0.78791467 -0.16708437 -329.99195 0 488300 -329.99195 -329.99195 0.36364894 0.65569462 0.6298978 -0.19464559 -329.99195 0 488400 -329.99195 -329.99195 -2.57764 -2.1337868 -2.9765085 -2.6226247 -329.99195 0 488500 -329.99195 -329.99195 0.071018361 0.066336606 0.074293815 0.072424663 -329.99195 0 488600 -329.99195 -329.99195 8.4281539e-05 0.00014035306 -0.0045617089 0.0046742005 -329.99195 0 488700 -329.99195 -329.99195 4.8982385e-06 5.3528211e-06 5.8649139e-06 3.4769804e-06 -329.99195 0 488800 -329.99195 -329.99195 -8.4449609e-09 -1.6067498e-08 -1.6377286e-08 7.1099016e-09 -329.99195 0 488900 -329.99195 -329.99195 -9.2170145e-10 9.6670134e-10 -1.1600662e-09 -2.5717395e-09 -329.99195 0 488920 -329.99195 -329.99195 4.6338768e-09 6.7702656e-09 -5.5681903e-09 1.2699555e-08 -329.99195 0 Loop time of 0.646586 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989424115 -329.991949441 -329.991949441 Force two-norm initial, final = 0.778635 1.94931e-11 Force max component initial, final = 0.744942 1.57577e-11 Final line search alpha, max atom move = 1 1.57577e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53534 | 0.53534 | 0.53534 | 0.0 | 82.79 Neigh | 0.028618 | 0.028618 | 0.028618 | 0.0 | 4.43 Comm | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.20 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.13 Other | | 0.06095 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488920 -330.04156 -330.04156 -256.85629 42.150552 -91.280605 -721.43883 -330.04156 0 489000 -330.04522 -330.04522 -4.2217167 -9.7118353 -1.9264919 -1.0268228 -330.04522 0 489100 -330.04524 -330.04524 0.20673105 0.87997877 -0.014342548 -0.24544308 -330.04524 0 489200 -330.04524 -330.04524 1.421602 0.61241002 2.2599068 1.3924891 -330.04524 0 489300 -330.04524 -330.04524 0.011616892 -0.075129619 -0.030269305 0.1402496 -330.04524 0 489374 -330.04524 -330.04524 0.0022709445 0.010302194 -0.041442487 0.037953126 -330.04524 0 Loop time of 0.342425 on 1 procs for 454 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041557994 -330.04524311 -330.04524311 Force two-norm initial, final = 0.934613 0.000117088 Force max component initial, final = 0.894925 5.13974e-05 Final line search alpha, max atom move = 1 5.13974e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27806 | 0.27806 | 0.27806 | 0.0 | 81.20 Neigh | 0.020813 | 0.020813 | 0.020813 | 0.0 | 6.08 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 3.25 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.12 Other | | 0.03198 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489374 -330.10127 -330.10127 -281.58398 61.352995 -96.648484 -809.45644 -330.10127 0 489400 -330.10576 -330.10576 9.0641388 10.431307 12.108008 4.6531015 -330.10576 0 489500 -330.10601 -330.10601 -1.6989377 -12.123908 -17.173246 24.200341 -330.10601 0 489600 -330.10603 -330.10603 1.7081996 -1.1145191 1.5389147 4.7002032 -330.10603 0 489700 -330.10603 -330.10603 0.60859697 0.70692218 1.5705846 -0.45171588 -330.10603 0 489800 -330.10603 -330.10603 -0.092887039 0.28366433 -0.19545862 -0.36686682 -330.10603 0 489900 -330.10603 -330.10603 -0.13424593 -0.052930934 -0.39736013 0.047553272 -330.10603 0 489988 -330.10603 -330.10603 0.0043572365 -0.0010642955 0.0048510316 0.0092849735 -330.10603 0 Loop time of 0.49819 on 1 procs for 614 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.101274964 -330.106028776 -330.106028776 Force two-norm initial, final = 1.04876 2.42398e-05 Force max component initial, final = 1.00388 1.1517e-05 Final line search alpha, max atom move = 1 1.1517e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38372 | 0.38372 | 0.38372 | 0.0 | 77.02 Neigh | 0.052184 | 0.052184 | 0.052184 | 0.0 | 10.47 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 3.46 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04436 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489988 -330.16545 -330.16545 -289.35069 78.785795 -96.289755 -850.54811 -330.16545 0 490000 -330.17027 -330.17027 105.10313 126.10506 214.70949 -25.505168 -330.17027 0 490100 -330.1709 -330.1709 14.909715 32.397764 4.430419 7.9009625 -330.1709 0 490200 -330.17092 -330.17092 1.3729282 2.4640207 2.2183754 -0.56361155 -330.17092 0 490300 -330.17093 -330.17093 -0.090145586 -0.52185164 0.25427597 -0.0028610911 -330.17093 0 490400 -330.17093 -330.17093 -0.022478004 -0.030750545 -0.014985617 -0.021697851 -330.17093 0 490500 -330.17093 -330.17093 -5.8922918e-05 -0.00044197227 -0.00016071971 0.00042592323 -330.17093 0 490565 -330.17093 -330.17093 4.5625171e-06 2.4206658e-06 4.5127546e-06 6.754131e-06 -330.17093 0 Loop time of 0.448589 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165454186 -330.17092605 -330.17092605 Force two-norm initial, final = 1.10339 1.23224e-08 Force max component initial, final = 1.05458 8.37604e-09 Final line search alpha, max atom move = 1 8.37604e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35615 | 0.35615 | 0.35615 | 0.0 | 79.39 Neigh | 0.035827 | 0.035827 | 0.035827 | 0.0 | 7.99 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 3.34 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.12 Other | | 0.04101 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490565 -330.2293 -330.2293 -280.96608 83.401608 -91.888361 -834.41148 -330.2293 0 490600 -330.2347 -330.2347 -6.3692779 -66.937418 1.7600852 46.069499 -330.2347 0 490700 -330.2349 -330.2349 -2.9926073 2.3490154 0.53124568 -11.858083 -330.2349 0 490800 -330.23491 -330.23491 -1.1627687 -4.6882484 -0.43616812 1.6361104 -330.23491 0 490900 -330.23491 -330.23491 -0.086697825 -0.2064898 -0.014265165 -0.039338507 -330.23491 0 491000 -330.23491 -330.23491 -1.7910471e-05 -0.005907854 0.0025509994 0.0033031232 -330.23491 0 491100 -330.23491 -330.23491 2.7664143e-06 8.7202112e-05 -7.1418381e-05 -7.4844882e-06 -330.23491 0 491200 -330.23491 -330.23491 4.2273773e-07 1.6120177e-07 1.2176655e-06 -1.1065407e-07 -330.23491 0 491300 -330.23491 -330.23491 -9.13631e-08 -5.392758e-08 7.7378345e-08 -2.9754006e-07 -330.23491 0 491314 -330.23491 -330.23491 1.0659183e-07 1.4091435e-07 5.9897171e-08 1.1896396e-07 -330.23491 0 Loop time of 0.583856 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.229303058 -330.234907887 -330.234907887 Force two-norm initial, final = 1.08426 2.67953e-10 Force max component initial, final = 1.03432 1.74586e-10 Final line search alpha, max atom move = 1 1.74586e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47051 | 0.47051 | 0.47051 | 0.0 | 80.59 Neigh | 0.03911 | 0.03911 | 0.03911 | 0.0 | 6.70 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 3.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.11 Other | | 0.05423 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491314 -330.28647 -330.28647 -253.40165 73.946923 -82.195387 -751.95649 -330.28647 0 491400 -330.29139 -330.29139 4.2708271 13.190456 39.238807 -39.616782 -330.29139 0 491500 -330.29141 -330.29141 -0.2426237 -0.18316423 0.54302063 -1.0877275 -330.29141 0 491600 -330.29141 -330.29141 0.015575751 0.079467728 0.25558752 -0.28832799 -330.29141 0 491700 -330.29141 -330.29141 0.11435186 -0.088783163 -0.23614003 0.66797877 -330.29141 0 491800 -330.29141 -330.29141 0.029050916 -0.25021228 0.063355944 0.27400908 -330.29141 0 491900 -330.29141 -330.29141 0.0062568486 0.052896557 -0.0045295625 -0.029596449 -330.29141 0 492000 -330.29141 -330.29141 0.0013466386 -0.0055618936 0.0067159598 0.0028858495 -330.29141 0 492100 -330.29141 -330.29141 0.00012718312 -0.00019616922 0.00013858937 0.00043912919 -330.29141 0 492200 -330.29141 -330.29141 2.431939e-07 3.6473988e-06 -5.8428871e-06 2.92507e-06 -330.29141 0 492251 -330.29141 -330.29141 -3.4372322e-08 -4.5050575e-08 -2.8518659e-08 -2.9547732e-08 -330.29141 0 Loop time of 0.729353 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28646987 -330.291412456 -330.291412456 Force two-norm initial, final = 0.978493 8.10937e-11 Force max component initial, final = 0.931893 5.58034e-11 Final line search alpha, max atom move = 1 5.58034e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60993 | 0.60993 | 0.60993 | 0.0 | 83.63 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 3.29 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 3.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.13 Other | | 0.07125 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 64 Dangerous builds = 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 : 492251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492251 -330.32945 -330.32945 -198.65762 54.733852 -65.469722 -585.23699 -330.32945 0 492300 -330.33272 -330.33272 19.467106 -17.783502 73.684807 2.5000143 -330.33272 0 492400 -330.3328 -330.3328 1.8702374 0.56031746 2.3692057 2.681189 -330.3328 0 492500 -330.3328 -330.3328 0.7655294 -0.1977485 1.3469801 1.1473566 -330.3328 0 492600 -330.3328 -330.3328 -0.10358916 -0.83531865 -0.070526687 0.59507785 -330.3328 0 492700 -330.3328 -330.3328 -0.15423522 -0.85251929 0.1779768 0.21183682 -330.3328 0 492800 -330.3328 -330.3328 -0.098232602 -0.065485752 -0.15743048 -0.071781572 -330.3328 0 492900 -330.3328 -330.3328 -0.013623431 -0.018539276 0.0050988891 -0.027429905 -330.3328 0 493000 -330.3328 -330.3328 -0.00027624604 -0.00053180986 0.00064794166 -0.00094486992 -330.3328 0 493100 -330.3328 -330.3328 -0.00012105656 -0.00018441264 0.00021340685 -0.0003921639 -330.3328 0 493200 -330.3328 -330.3328 -8.9478925e-07 8.4852294e-06 3.2462503e-06 -1.4415847e-05 -330.3328 0 493300 -330.3328 -330.3328 -1.1694829e-07 2.5195274e-06 -1.2113315e-06 -1.6590408e-06 -330.3328 0 493347 -330.3328 -330.3328 1.4339584e-07 1.0657771e-07 1.9145731e-07 1.3215249e-07 -330.3328 0 Loop time of 0.801466 on 1 procs for 1096 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.329445275 -330.332804903 -330.332804903 Force two-norm initial, final = 0.76283 3.52289e-10 Force max component initial, final = 0.725124 2.3719e-10 Final line search alpha, max atom move = 1 2.3719e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67625 | 0.67625 | 0.67625 | 0.0 | 84.38 Neigh | 0.021341 | 0.021341 | 0.021341 | 0.0 | 2.66 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 3.12 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.12 Other | | 0.07767 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493347 -330.35088 -330.35088 -101.99265 37.269561 -39.815279 -303.43224 -330.35088 0 493400 -330.35197 -330.35197 7.2805001 9.8687877 5.9284229 6.0442896 -330.35197 0 493500 -330.35201 -330.35201 0.41213484 0.57515662 0.23535757 0.42589034 -330.35201 0 493600 -330.35201 -330.35201 0.35266974 0.37322392 1.0994761 -0.41469076 -330.35201 0 493700 -330.35202 -330.35202 0.29532622 -0.61537386 0.17942973 1.3219228 -330.35202 0 493800 -330.35202 -330.35202 -0.10271691 -0.097818528 0.01189986 -0.22223206 -330.35202 0 493900 -330.35202 -330.35202 -0.32781653 -0.32497508 -0.47185954 -0.18661497 -330.35202 0 494000 -330.35202 -330.35202 -0.012182774 -0.014400393 -0.011351975 -0.010795953 -330.35202 0 494100 -330.35202 -330.35202 0.0052083516 0.0012097936 0.011196613 0.0032186481 -330.35202 0 494200 -330.35202 -330.35202 0.0092408467 0.01030544 0.0064675387 0.010949561 -330.35202 0 494267 -330.35202 -330.35202 0.00076770592 0.00073923304 0.0013748438 0.00018904092 -330.35202 0 Loop time of 0.735543 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350877371 -330.352015229 -330.352015229 Force two-norm initial, final = 0.399775 3.63616e-06 Force max component initial, final = 0.375894 1.70305e-06 Final line search alpha, max atom move = 1 1.70305e-06 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60904 | 0.60904 | 0.60904 | 0.0 | 82.80 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 3.99 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 3.23 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Other | | 0.07229 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 74 Dangerous builds = 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 : 494267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494267 -330.34534 -330.34534 74.321025 53.750311 -0.027846899 169.24061 -330.34534 0 494300 -330.34578 -330.34578 -39.768615 -24.035217 -56.070176 -39.200451 -330.34578 0 494400 -330.3458 -330.3458 -1.5243105 -0.28578856 -1.0627472 -3.2243957 -330.3458 0 494500 -330.3458 -330.3458 -1.3600105 -0.92439059 -2.9399261 -0.21571492 -330.3458 0 494600 -330.3458 -330.3458 -0.80992311 -0.73603768 0.13089729 -1.824629 -330.3458 0 494700 -330.3458 -330.3458 0.94938357 2.3233156 1.8399303 -1.3150952 -330.3458 0 494800 -330.3458 -330.3458 0.89845003 1.4332515 0.91992953 0.3421691 -330.3458 0 494900 -330.3458 -330.3458 0.5024807 0.37934427 0.13905927 0.98903856 -330.3458 0 495000 -330.3458 -330.3458 0.14034689 0.55613999 -0.068337258 -0.066762052 -330.3458 0 495100 -330.3458 -330.3458 0.047120012 0.051082533 0.031514395 0.058763108 -330.3458 0 495200 -330.3458 -330.3458 0.00020369977 0.00023228308 0.00021199287 0.00016682337 -330.3458 0 495300 -330.3458 -330.3458 4.0336272e-07 3.4921996e-07 -2.3201384e-06 3.1810066e-06 -330.3458 0 495400 -330.3458 -330.3458 -4.4596883e-08 -2.6454406e-08 -5.8071776e-08 -4.9264465e-08 -330.3458 0 495414 -330.3458 -330.3458 -3.2919297e-08 -8.3780801e-08 1.748684e-08 -3.2463931e-08 -330.3458 0 Loop time of 0.850173 on 1 procs for 1147 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345337799 -330.345802291 -330.345802291 Force two-norm initial, final = 0.235073 1.13763e-10 Force max component initial, final = 0.209635 1.03784e-10 Final line search alpha, max atom move = 1 1.03784e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71961 | 0.71961 | 0.71961 | 0.0 | 84.64 Neigh | 0.019217 | 0.019217 | 0.019217 | 0.0 | 2.26 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 3.15 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.12 Other | | 0.0833 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 495414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495414 -330.3118 -330.3118 246.00403 55.021424 37.379876 645.6108 -330.3118 0 495500 -330.31499 -330.31499 -6.6354441 2.9398502 0.58577719 -23.43196 -330.31499 0 495600 -330.31501 -330.31501 0.011738761 0.86687561 -0.015827536 -0.81583179 -330.31501 0 495700 -330.31501 -330.31501 1.1276625 1.0371433 0.74662254 1.5992217 -330.31501 0 495800 -330.31501 -330.31501 -0.31626662 -0.44771533 -0.19423373 -0.30685081 -330.31501 0 495900 -330.31501 -330.31501 0.0033291509 -0.0037002348 0.0073709693 0.0063167181 -330.31501 0 496000 -330.31501 -330.31501 0.00045113234 0.00035096297 0.00036097712 0.00064145693 -330.31501 0 496100 -330.31501 -330.31501 0.00029281465 0.0010041536 -0.00028804809 0.0001623385 -330.31501 0 496200 -330.31501 -330.31501 -1.8731303e-07 1.681697e-07 -3.2089847e-07 -4.0921032e-07 -330.31501 0 496285 -330.31501 -330.31501 -7.322926e-09 -9.5284795e-09 -8.8934297e-09 -3.5468687e-09 -330.31501 0 Loop time of 0.648896 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311801986 -330.315007063 -330.315007063 Force two-norm initial, final = 0.836411 1.84382e-11 Force max component initial, final = 0.799754 1.18072e-11 Final line search alpha, max atom move = 1 1.18072e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53512 | 0.53512 | 0.53512 | 0.0 | 82.47 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 4.62 Comm | 0.021339 | 0.021339 | 0.021339 | 0.0 | 3.29 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06157 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496285 -330.25886 -330.25886 316.22642 3.443199 56.627215 888.60883 -330.25886 0 496300 -330.2639 -330.2639 63.880467 -93.268705 22.669588 262.24052 -330.2639 0 496400 -330.26448 -330.26448 -11.596782 0.16790071 -15.775539 -19.182708 -330.26448 0 496500 -330.26449 -330.26449 0.14390218 0.30704281 0.30186623 -0.17720251 -330.26449 0 496600 -330.26449 -330.26449 0.24557916 0.23620999 0.31208448 0.18844301 -330.26449 0 496700 -330.26449 -330.26449 1.3752878e-05 0.00069036529 0.00044741188 -0.0010965185 -330.26449 0 Loop time of 0.345371 on 1 procs for 415 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258858599 -330.264494986 -330.264494986 Force two-norm initial, final = 1.14763 1.71555e-06 Force max component initial, final = 1.10097 1.35828e-06 Final line search alpha, max atom move = 1 1.35828e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25757 | 0.25757 | 0.25757 | 0.0 | 74.58 Neigh | 0.045254 | 0.045254 | 0.045254 | 0.0 | 13.10 Comm | 0.012349 | 0.012349 | 0.012349 | 0.0 | 3.58 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.12 Other | | 0.0297 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496700 -330.19456 -330.19456 339.79671 -48.16209 68.114985 999.43723 -330.19456 0 496800 -330.20137 -330.20137 -11.268742 -4.7846556 -9.2268915 -19.794679 -330.20137 0 496900 -330.2014 -330.2014 -4.0527247 -6.9591985 -0.57457512 -4.6244005 -330.2014 0 497000 -330.2014 -330.2014 0.043612273 0.15697297 -0.0058306049 -0.02030555 -330.2014 0 497100 -330.2014 -330.2014 0.0055512357 0.020020199 -0.087145278 0.083778786 -330.2014 0 497200 -330.2014 -330.2014 0.0033956799 0.009258539 0.0083376412 -0.0074091404 -330.2014 0 497300 -330.2014 -330.2014 0.00064348657 0.00086757969 0.00045820504 0.000604675 -330.2014 0 497400 -330.2014 -330.2014 0.00018835455 -5.9747453e-05 0.00046987983 0.00015493128 -330.2014 0 497489 -330.2014 -330.2014 -8.5924535e-11 4.149003e-09 9.88371e-10 -5.3951476e-09 -330.2014 0 Loop time of 0.618104 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194560569 -330.201396188 -330.201396188 Force two-norm initial, final = 1.29233 1.23119e-11 Force max component initial, final = 1.23856 6.68441e-12 Final line search alpha, max atom move = 1 6.68441e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51041 | 0.51041 | 0.51041 | 0.0 | 82.58 Neigh | 0.025682 | 0.025682 | 0.025682 | 0.0 | 4.15 Comm | 0.020006 | 0.020006 | 0.020006 | 0.0 | 3.24 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.13 Other | | 0.06106 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497489 -330.12553 -330.12553 341.88746 -79.867551 76.114323 1029.4156 -330.12553 0 497500 -330.13174 -330.13174 -139.50387 -231.27562 -95.306397 -91.929599 -330.13174 0 497600 -330.13251 -330.13251 2.0256827 1.8131076 5.716124 -1.4521834 -330.13251 0 497700 -330.13254 -330.13254 -0.42273927 -0.4581931 0.58104791 -1.3910726 -330.13254 0 497800 -330.13254 -330.13254 0.40046203 0.67657217 -0.041508336 0.56632225 -330.13254 0 497900 -330.13254 -330.13254 -0.00012290652 -0.0089079294 0.0020062383 0.0065329715 -330.13254 0 498000 -330.13254 -330.13254 0.00027211333 0.00033356979 0.00094390395 -0.00046113374 -330.13254 0 498100 -330.13254 -330.13254 2.4297587e-06 5.6760102e-05 -7.9686027e-05 3.0215201e-05 -330.13254 0 498127 -330.13254 -330.13254 1.8797072e-06 6.440993e-07 2.8008495e-06 2.1941728e-06 -330.13254 0 Loop time of 0.495301 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.125531548 -330.13253629 -330.13253629 Force two-norm initial, final = 1.33318 8.20314e-09 Force max component initial, final = 1.27601 3.47249e-09 Final line search alpha, max atom move = 1 3.47249e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39327 | 0.39327 | 0.39327 | 0.0 | 79.40 Neigh | 0.039277 | 0.039277 | 0.039277 | 0.0 | 7.93 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 3.38 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04532 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 103 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498127 -330.09261 -330.09261 179.28004 53.156382 -16.547119 501.23085 -330.09261 0 498200 -330.09428 -330.09428 1.0721839 -1.9886798 10.76747 -5.5622387 -330.09428 0 498300 -330.0943 -330.0943 0.86547348 0.87119862 0.4242377 1.3009841 -330.0943 0 498400 -330.0943 -330.0943 0.14983552 -0.36855633 0.38013856 0.43792434 -330.0943 0 498500 -330.0943 -330.0943 -0.042938142 -0.076805627 0.0022243286 -0.054233127 -330.0943 0 498600 -330.0943 -330.0943 -0.0037859508 0.022859046 -0.033554439 -0.00066245974 -330.0943 0 498700 -330.0943 -330.0943 -0.0022280818 -0.0023457426 -0.0019144183 -0.0024240844 -330.0943 0 498800 -330.0943 -330.0943 -1.3637118e-05 -1.9411325e-05 4.0372787e-05 -6.1872815e-05 -330.0943 0 498806 -330.0943 -330.0943 -1.0980412e-05 0.00046867964 -0.00069406006 0.00019243919 -330.0943 0 Loop time of 0.498069 on 1 procs for 679 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.092605055 -330.094296822 -330.094296822 Force two-norm initial, final = 0.649182 1.08734e-06 Force max component initial, final = 0.621448 8.60701e-07 Final line search alpha, max atom move = 1 8.60701e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41575 | 0.41575 | 0.41575 | 0.0 | 83.47 Neigh | 0.019518 | 0.019518 | 0.019518 | 0.0 | 3.92 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 3.13 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.12 Other | | 0.04649 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498806 -330.0161 -330.0161 346.04387 -77.042921 68.805796 1046.3687 -330.0161 0 498900 -330.02295 -330.02295 -5.9244129 -4.142594 -5.6363687 -7.9942759 -330.02295 0 499000 -330.02298 -330.02298 -0.47499424 -1.3157538 -0.10620075 -0.0030281928 -330.02298 0 499100 -330.02298 -330.02298 1.0132916 1.0769937 1.2212536 0.74162748 -330.02298 0 499200 -330.02298 -330.02298 0.021558688 0.082139797 -0.1865101 0.16904636 -330.02298 0 499300 -330.02298 -330.02298 0.001795008 -0.029577951 -0.0033227907 0.038285766 -330.02298 0 499366 -330.02298 -330.02298 -0.0030096468 0.0090097699 -0.01106452 -0.0069741909 -330.02298 0 Loop time of 0.443926 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.016103913 -330.022984186 -330.022984186 Force two-norm initial, final = 1.35221 1.99272e-05 Force max component initial, final = 1.29751 1.37233e-05 Final line search alpha, max atom move = 1 1.37233e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36016 | 0.36016 | 0.36016 | 0.0 | 81.13 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 6.27 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 3.24 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.13 Other | | 0.04088 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499366 -329.95186 -329.95186 324.85648 -64.501603 72.497669 966.57336 -329.95186 0 499400 -329.9574 -329.9574 -18.433982 8.3832215 -62.317287 -1.3678804 -329.9574 0 499500 -329.95758 -329.95758 -0.13572626 0.32463259 -0.80110944 0.069298065 -329.95758 0 499600 -329.95758 -329.95758 0.25318628 0.35351088 0.90419985 -0.4981519 -329.95758 0 499700 -329.95758 -329.95758 0.17831186 0.29534812 0.016504076 0.2230834 -329.95758 0 499800 -329.95758 -329.95758 -0.004894456 -0.0084015681 -0.013320383 0.0070385832 -329.95758 0 499900 -329.95758 -329.95758 -0.0029676395 -0.0034076224 -0.0027343152 -0.0027609808 -329.95758 0 500000 -329.95758 -329.95758 -0.0001547808 -0.00066015545 8.1971855e-05 0.00011384121 -329.95758 0 500100 -329.95758 -329.95758 1.9700302e-05 2.8180861e-05 0.00026065996 -0.00022973991 -329.95758 0 500200 -329.95758 -329.95758 1.7272235e-08 -8.1936531e-08 2.6369691e-07 -1.2994367e-07 -329.95758 0 500277 -329.95758 -329.95758 -2.522952e-09 -4.8664106e-09 -4.6695792e-10 -2.2354874e-09 -329.95758 0 Loop time of 0.704526 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951857186 -329.957581428 -329.957581428 Force two-norm initial, final = 1.24817 1.08077e-11 Force max component initial, final = 1.19888 6.0386e-12 Final line search alpha, max atom move = 1 6.0386e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58896 | 0.58896 | 0.58896 | 0.0 | 83.60 Neigh | 0.026069 | 0.026069 | 0.026069 | 0.0 | 3.70 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 3.12 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.13 Other | | 0.06647 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500277 -329.89635 -329.89635 289.79931 -52.989052 70.422318 851.96466 -329.89635 0 500300 -329.90045 -329.90045 -31.063224 -70.963027 9.6643985 -31.891043 -329.90045 0 500400 -329.9007 -329.9007 0.1307159 -1.1826026 4.0580026 -2.4832523 -329.9007 0 500500 -329.90071 -329.90071 -0.30739509 2.2616357 -0.77282678 -2.4109942 -329.90071 0 500600 -329.90071 -329.90071 -0.0007754001 -0.0024520303 0.0021707612 -0.0020449312 -329.90071 0 500700 -329.90071 -329.90071 -5.3077296e-05 -5.2343879e-05 -5.3442687e-05 -5.3445323e-05 -329.90071 0 500781 -329.90071 -329.90071 -3.0494486e-08 -1.26316e-06 8.9480413e-07 2.7687241e-07 -329.90071 0 Loop time of 0.372821 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896347037 -329.90070669 -329.90070669 Force two-norm initial, final = 1.09959 2.03978e-09 Force max component initial, final = 1.057 1.56773e-09 Final line search alpha, max atom move = 1 1.56773e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30458 | 0.30458 | 0.30458 | 0.0 | 81.70 Neigh | 0.02237 | 0.02237 | 0.02237 | 0.0 | 6.00 Comm | 0.012007 | 0.012007 | 0.012007 | 0.0 | 3.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.12 Other | | 0.03329 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 500781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500781 -329.85049 -329.85049 240.35565 -50.313843 60.890034 710.49076 -329.85049 0 500800 -329.85321 -329.85321 -10.425616 -11.582451 -0.99739744 -18.696999 -329.85321 0 500900 -329.85347 -329.85347 -1.9822159 -2.591925 -11.37599 8.0212678 -329.85347 0 501000 -329.85347 -329.85347 -0.4873489 -0.32405418 -0.23133877 -0.90665374 -329.85347 0 501100 -329.85348 -329.85348 -1.1855551 -0.39667611 -0.82112832 -2.3388609 -329.85348 0 501200 -329.85348 -329.85348 0.32627562 0.75972187 -0.10577654 0.32488151 -329.85348 0 501300 -329.85348 -329.85348 -0.014979037 0.12977364 -0.097303555 -0.0774072 -329.85348 0 501400 -329.85348 -329.85348 -0.14958279 -0.22940134 -0.14782503 -0.071522009 -329.85348 0 501500 -329.85348 -329.85348 0.061491405 0.04006621 0.01878667 0.12562134 -329.85348 0 501600 -329.85348 -329.85348 -0.00020130371 0.00095035279 0.0018667725 -0.0034210364 -329.85348 0 501700 -329.85348 -329.85348 -0.00012823124 -7.1091222e-05 -8.4592534e-05 -0.00022900997 -329.85348 0 501800 -329.85348 -329.85348 -2.8071759e-06 -2.7610764e-06 -2.1150201e-06 -3.5454312e-06 -329.85348 0 501900 -329.85348 -329.85348 -1.7537691e-08 4.4906476e-10 -5.3151078e-08 8.8938605e-11 -329.85348 0 501920 -329.85348 -329.85348 4.1621501e-08 6.8412358e-08 3.2744987e-08 2.3707158e-08 -329.85348 0 Loop time of 0.844134 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850486651 -329.853475443 -329.853475443 Force two-norm initial, final = 0.91703 9.95071e-11 Force max component initial, final = 0.881686 8.49227e-11 Final line search alpha, max atom move = 1 8.49227e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70996 | 0.70996 | 0.70996 | 0.0 | 84.10 Neigh | 0.028667 | 0.028667 | 0.028667 | 0.0 | 3.40 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 3.07 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.12 Other | | 0.07837 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501920 -329.81439 -329.81439 187.48413 -40.800898 47.599217 555.65407 -329.81439 0 502000 -329.81617 -329.81617 -3.173011 3.539047 -10.927824 -2.1302559 -329.81617 0 502100 -329.8162 -329.8162 0.25802791 0.24682756 0.089120932 0.43813523 -329.8162 0 502200 -329.8162 -329.8162 0.18772183 0.22911426 0.038879635 0.2951716 -329.8162 0 502300 -329.8162 -329.8162 -0.10350199 -0.11184036 -0.12965692 -0.069008686 -329.8162 0 502400 -329.8162 -329.8162 -0.031932999 -0.035008671 -0.049619199 -0.011171127 -329.8162 0 502500 -329.8162 -329.8162 -0.047648821 -0.054715074 -0.046436936 -0.041794453 -329.8162 0 502600 -329.8162 -329.8162 -0.012774959 -0.0052295329 -0.023759778 -0.0093355644 -329.8162 0 502700 -329.8162 -329.8162 -0.0027341894 0.0055055541 -0.0090535333 -0.0046545891 -329.8162 0 502800 -329.8162 -329.8162 -1.3240322e-05 -1.6541989e-07 -0.00014161818 0.00010206263 -329.8162 0 502900 -329.8162 -329.8162 -5.8522285e-06 -0.00019851477 0.00032048878 -0.00013953069 -329.8162 0 503000 -329.8162 -329.8162 -2.3903341e-06 -1.8263002e-06 -1.9045677e-06 -3.4401345e-06 -329.8162 0 503100 -329.8162 -329.8162 -3.6941413e-11 -2.8663026e-08 1.461444e-08 1.3937762e-08 -329.8162 0 503124 -329.8162 -329.8162 -3.5549109e-09 -4.0736167e-09 -4.3408592e-09 -2.2502569e-09 -329.8162 0 Loop time of 0.895361 on 1 procs for 1204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.814390003 -329.816203234 -329.816203234 Force two-norm initial, final = 0.716883 1.03728e-11 Force max component initial, final = 0.68968 5.38869e-12 Final line search alpha, max atom move = 1 5.38869e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7482 | 0.7482 | 0.7482 | 0.0 | 83.56 Neigh | 0.035316 | 0.035316 | 0.035316 | 0.0 | 3.94 Comm | 0.027868 | 0.027868 | 0.027868 | 0.0 | 3.11 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.12 Other | | 0.0827 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503124 -329.78836 -329.78836 138.5775 -14.728459 33.757991 396.70297 -329.78836 0 503200 -329.78928 -329.78928 -4.1261111 -5.4811753 -6.2035255 -0.69363265 -329.78928 0 503300 -329.78929 -329.78929 0.70603721 1.3125508 1.0984352 -0.2928743 -329.78929 0 503400 -329.78929 -329.78929 0.58802438 0.33072803 0.74208172 0.69126338 -329.78929 0 503500 -329.78929 -329.78929 0.011789723 0.010420664 0.011223159 0.013725346 -329.78929 0 503600 -329.78929 -329.78929 -1.2836461e-07 -1.0536296e-05 1.2384498e-05 -2.2332956e-06 -329.78929 0 503700 -329.78929 -329.78929 2.0089239e-10 -9.9577069e-09 2.2001492e-08 -1.1441108e-08 -329.78929 0 503794 -329.78929 -329.78929 -2.8089753e-09 -3.6886347e-09 -2.8609435e-09 -1.8773476e-09 -329.78929 0 Loop time of 0.509177 on 1 procs for 670 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788364969 -329.78928901 -329.78928901 Force two-norm initial, final = 0.51063 6.83135e-12 Force max component initial, final = 0.492468 4.5798e-12 Final line search alpha, max atom move = 1 4.5798e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42076 | 0.42076 | 0.42076 | 0.0 | 82.64 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 4.83 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.19 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.04686 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 503794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503794 -329.77314 -329.77314 87.535727 9.5790261 20.033162 232.99499 -329.77314 0 503800 -329.77335 -329.77335 23.903579 25.93662 20.228721 25.545395 -329.77335 0 503900 -329.77346 -329.77346 0.80016608 0.98104512 0.54115352 0.87829958 -329.77346 0 504000 -329.77346 -329.77346 0.77719456 0.68753249 1.0195684 0.62448282 -329.77346 0 504100 -329.77346 -329.77346 0.45789253 0.28191372 0.81483623 0.27692762 -329.77346 0 504200 -329.77346 -329.77346 0.010288819 0.02135707 0.41216381 -0.40265443 -329.77346 0 504300 -329.77346 -329.77346 0.017130397 -0.01854611 0.1444805 -0.074543193 -329.77346 0 504400 -329.77346 -329.77346 0.02266348 0.13716447 0.064894968 -0.134069 -329.77346 0 504500 -329.77346 -329.77346 0.01916083 0.020213376 0.018777176 0.018491937 -329.77346 0 504600 -329.77346 -329.77346 4.0667854e-05 -1.1682544e-05 5.540511e-05 7.8280995e-05 -329.77346 0 504700 -329.77346 -329.77346 1.5117945e-07 3.428683e-07 7.9219043e-09 1.0274813e-07 -329.77346 0 504729 -329.77346 -329.77346 7.1175931e-08 -5.8283212e-07 1.4064204e-06 -6.1006044e-07 -329.77346 0 Loop time of 0.682905 on 1 procs for 935 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773136645 -329.773461554 -329.773461554 Force two-norm initial, final = 0.299976 2.46474e-09 Force max component initial, final = 0.289276 1.7463e-09 Final line search alpha, max atom move = 1 1.7463e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58204 | 0.58204 | 0.58204 | 0.0 | 85.23 Neigh | 0.014473 | 0.014473 | 0.014473 | 0.0 | 2.12 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 3.03 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.12 Other | | 0.06467 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 504729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504729 -329.7693 -329.7693 24.80459 6.8024016 5.9587438 61.652624 -329.7693 0 504800 -329.76934 -329.76934 0.52045125 0.8060151 0.24445953 0.51087912 -329.76934 0 504900 -329.76934 -329.76934 0.56881808 0.41052147 -0.64964548 1.9455782 -329.76934 0 505000 -329.76934 -329.76934 0.16524843 -0.19367941 0.53637638 0.15304831 -329.76934 0 505100 -329.76934 -329.76934 -0.00096416966 -0.01008439 0.004643839 0.0025480419 -329.76934 0 505200 -329.76934 -329.76934 -0.00068992787 0.081540652 0.046479344 -0.13008978 -329.76934 0 505300 -329.76934 -329.76934 -0.00032243916 0.0089885445 -0.00014130627 -0.0098145557 -329.76934 0 505400 -329.76934 -329.76934 -2.5118719e-05 -0.00017577518 4.9663981e-05 5.0755038e-05 -329.76934 0 505500 -329.76934 -329.76934 3.1689115e-10 6.5548734e-07 -5.3423101e-07 -1.2030565e-07 -329.76934 0 505570 -329.76934 -329.76934 5.4694273e-09 4.4785282e-09 -1.797773e-09 1.3727527e-08 -329.76934 0 Loop time of 0.608426 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.76930157 -329.769335741 -329.769335741 Force two-norm initial, final = 0.0808965 5.25792e-11 Force max component initial, final = 0.076551 1.70448e-11 Final line search alpha, max atom move = 1 1.70448e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52384 | 0.52384 | 0.52384 | 0.0 | 86.10 Neigh | 0.008188 | 0.008188 | 0.008188 | 0.0 | 1.35 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 2.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.13 Other | | 0.0575 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 505570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505570 -329.77692 -329.77692 -42.036893 -8.8424141 -8.1294433 -109.13882 -329.77692 0 505600 -329.77701 -329.77701 -2.0786313 -6.7927937 1.9440421 -1.3871424 -329.77701 0 505700 -329.77702 -329.77702 0.21378658 -1.5088143 2.1422335 0.0079404789 -329.77702 0 505800 -329.77702 -329.77702 -0.35176902 -0.65824363 0.029228146 -0.42629157 -329.77702 0 505900 -329.77702 -329.77702 -0.42165926 0.032404904 -0.86600666 -0.43137603 -329.77702 0 505996 -329.77702 -329.77702 -0.00046774574 -0.0016790017 0.00099253542 -0.00071677095 -329.77702 0 Loop time of 0.328372 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776922455 -329.77701608 -329.77701608 Force two-norm initial, final = 0.142225 3.36645e-06 Force max component initial, final = 0.135515 2.08471e-06 Final line search alpha, max atom move = 1 2.08471e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27427 | 0.27427 | 0.27427 | 0.0 | 83.53 Neigh | 0.012652 | 0.012652 | 0.012652 | 0.0 | 3.85 Comm | 0.010111 | 0.010111 | 0.010111 | 0.0 | 3.08 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.12 Other | | 0.03087 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 505996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505996 -329.79558 -329.79558 -96.947801 -2.3352678 -21.332931 -267.1752 -329.79558 0 506000 -329.79575 -329.79575 -233.30534 -372.68091 -294.63286 -32.602255 -329.79575 0 506100 -329.79605 -329.79605 0.18508416 0.31919534 0.93395311 -0.69789596 -329.79605 0 506200 -329.79605 -329.79605 0.85880682 0.71551156 1.0041903 0.85671856 -329.79605 0 506300 -329.79605 -329.79605 -0.19508354 -0.14522357 0.012981407 -0.45300846 -329.79605 0 506400 -329.79605 -329.79605 -0.0028063451 -0.089950071 0.013318159 0.068212877 -329.79605 0 506500 -329.79605 -329.79605 -0.0013469236 -0.0014861172 -0.00060157246 -0.001953081 -329.79605 0 506600 -329.79605 -329.79605 -8.4329908e-06 3.4709673e-05 1.4808512e-05 -7.4817157e-05 -329.79605 0 506700 -329.79605 -329.79605 -9.0596869e-08 4.9295114e-06 7.7482156e-07 -5.9761236e-06 -329.79605 0 506800 -329.79605 -329.79605 -3.7125944e-09 -4.5463484e-08 3.6269414e-08 -1.9437127e-09 -329.79605 0 506834 -329.79605 -329.79605 -4.4606566e-08 -6.1457273e-08 -4.4475525e-08 -2.78869e-08 -329.79605 0 Loop time of 0.625537 on 1 procs for 838 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795578988 -329.796053632 -329.796053632 Force two-norm initial, final = 0.344699 1.02113e-10 Force max component initial, final = 0.331733 7.62998e-11 Final line search alpha, max atom move = 1 7.62998e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53674 | 0.53674 | 0.53674 | 0.0 | 85.80 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 1.65 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 2.99 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.13 Other | | 0.05877 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 506834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506834 -329.82453 -329.82453 -141.54079 22.434792 -33.924061 -413.1331 -329.82453 0 506900 -329.82563 -329.82563 2.3231866 6.2611596 2.7317577 -2.0233576 -329.82563 0 507000 -329.82565 -329.82565 0.16077953 -0.79127715 -0.29248722 1.566103 -329.82565 0 507100 -329.82565 -329.82565 0.51782505 0.68279958 0.4021137 0.46856187 -329.82565 0 507200 -329.82565 -329.82565 -0.12815149 -0.18317192 -0.13842453 -0.062858009 -329.82565 0 507300 -329.82565 -329.82565 -0.018410612 -0.010332693 -0.012932353 -0.03196679 -329.82565 0 507400 -329.82565 -329.82565 0.0087761567 0.0033299206 0.0080704592 0.01492809 -329.82565 0 507500 -329.82565 -329.82565 0.00047560241 0.0029284949 0.00022485596 -0.0017265436 -329.82565 0 507600 -329.82565 -329.82565 1.5153139e-06 3.6202395e-05 -1.3367448e-05 -1.8289006e-05 -329.82565 0 507700 -329.82565 -329.82565 -3.0862788e-07 -4.8827578e-07 -6.581426e-07 2.2053474e-07 -329.82565 0 507767 -329.82565 -329.82565 9.9197072e-09 8.5133017e-09 6.8821295e-09 1.436369e-08 -329.82565 0 Loop time of 0.718429 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824527211 -329.825651113 -329.825651113 Force two-norm initial, final = 0.533146 3.05851e-11 Force max component initial, final = 0.512914 1.78336e-11 Final line search alpha, max atom move = 1 1.78336e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60779 | 0.60779 | 0.60779 | 0.0 | 84.60 Neigh | 0.020607 | 0.020607 | 0.020607 | 0.0 | 2.87 Comm | 0.021693 | 0.021693 | 0.021693 | 0.0 | 3.02 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.13 Other | | 0.06727 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507767 -329.8632 -329.8632 -187.8262 37.776356 -46.293532 -554.96143 -329.8632 0 507800 -329.86516 -329.86516 -11.024838 -8.652402 -14.666027 -9.7560863 -329.86516 0 507900 -329.86525 -329.86525 -3.8063941 -3.5036474 -3.3059708 -4.6095641 -329.86525 0 508000 -329.86525 -329.86525 -0.42734755 -0.45561977 -0.18312934 -0.64329353 -329.86525 0 508100 -329.86525 -329.86525 0.067127269 0.12521398 -0.045113883 0.12128171 -329.86525 0 508200 -329.86525 -329.86525 -0.0094732292 -0.0088221759 -0.012586801 -0.0070107104 -329.86525 0 508203 -329.86525 -329.86525 -0.003602493 -0.003403723 -0.0049369104 -0.0024668457 -329.86525 0 Loop time of 0.341051 on 1 procs for 436 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.863199592 -329.865247256 -329.865247256 Force two-norm initial, final = 0.716304 9.42152e-06 Force max component initial, final = 0.68891 6.12753e-06 Final line search alpha, max atom move = 1 6.12753e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27963 | 0.27963 | 0.27963 | 0.0 | 81.99 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 5.74 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 3.18 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.13 Other | | 0.0305 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 508203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508203 -329.91158 -329.91158 -238.29883 35.771506 -57.272748 -693.39524 -329.91158 0 508300 -329.91481 -329.91481 4.0692669 11.936966 0.050649329 0.22018579 -329.91481 0 508400 -329.91483 -329.91483 0.42114728 2.476124 -0.83169618 -0.38098598 -329.91483 0 508500 -329.91483 -329.91483 0.038670096 0.43211166 0.24544808 -0.56154945 -329.91483 0 508600 -329.91483 -329.91483 0.0027238406 -0.0018068898 0.0084483388 0.0015300727 -329.91483 0 508700 -329.91483 -329.91483 -0.00023117081 -0.00023171058 -0.00024042316 -0.00022137869 -329.91483 0 508720 -329.91483 -329.91483 -3.9313861e-06 2.9443588e-05 -9.8170155e-05 5.6932409e-05 -329.91483 0 Loop time of 0.441402 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911578112 -329.914826709 -329.914826709 Force two-norm initial, final = 0.893609 1.48386e-07 Force max component initial, final = 0.860611 1.21819e-07 Final line search alpha, max atom move = 1 1.21819e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35282 | 0.35282 | 0.35282 | 0.0 | 79.93 Neigh | 0.033251 | 0.033251 | 0.033251 | 0.0 | 7.53 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 3.29 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.11 Other | | 0.0402 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508720 -329.96977 -329.96977 -281.97242 34.112246 -63.375456 -816.65406 -329.96977 0 508800 -329.97433 -329.97433 -31.24211 -36.169967 -26.03842 -31.517943 -329.97433 0 508900 -329.97438 -329.97438 1.1839482 1.6081801 2.2881959 -0.34453158 -329.97438 0 509000 -329.97438 -329.97438 0.5245269 0.054537966 0.80991866 0.70912406 -329.97438 0 509100 -329.97438 -329.97438 0.041135988 0.33795972 0.11059456 -0.32514631 -329.97438 0 509200 -329.97438 -329.97438 0.044992575 0.11003906 -0.12105315 0.14599181 -329.97438 0 509228 -329.97438 -329.97438 0.03287303 0.010715549 0.03851893 0.049384612 -329.97438 0 Loop time of 0.394907 on 1 procs for 508 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 = -329.96977117 -329.9743765 -329.9743765 Force two-norm initial, final = 1.05128 0.000110486 Force max component initial, final = 1.01337 6.12883e-05 Final line search alpha, max atom move = 1 6.12883e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32063 | 0.32063 | 0.32063 | 0.0 | 81.19 Neigh | 0.026006 | 0.026006 | 0.026006 | 0.0 | 6.59 Comm | 0.012534 | 0.012534 | 0.012534 | 0.0 | 3.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.03517 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509228 -330.03691 -330.03691 -307.33858 46.217501 -62.356522 -905.87671 -330.03691 0 509300 -330.0427 -330.0427 -1.837214 -4.3393906 6.2544065 -7.4266578 -330.0427 0 509400 -330.04276 -330.04276 0.6566367 -0.011486771 -1.0578655 3.0392624 -330.04276 0 509500 -330.04276 -330.04276 -0.059343746 1.4843062 0.70960549 -2.3719429 -330.04276 0 509600 -330.04276 -330.04276 -0.07885305 -0.10740709 -0.082465615 -0.046686447 -330.04276 0 509700 -330.04276 -330.04276 -0.00093737872 -0.0031513984 -0.0030701944 0.0034094566 -330.04276 0 509800 -330.04276 -330.04276 0.00084667621 0.0021575665 0.00089348532 -0.00051102322 -330.04276 0 509900 -330.04276 -330.04276 -4.7516382e-06 -5.3857751e-06 -1.1235845e-05 2.3667057e-06 -330.04276 0 510000 -330.04276 -330.04276 3.0948755e-07 2.7210287e-07 3.6708173e-07 2.8927805e-07 -330.04276 0 510088 -330.04276 -330.04276 9.7003642e-09 9.3025593e-09 -8.7343829e-10 2.0671972e-08 -330.04276 0 Loop time of 0.696079 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 = -330.036906908 -330.042761461 -330.042761461 Force two-norm initial, final = 1.16619 2.93177e-11 Force max component initial, final = 1.1238 2.56493e-11 Final line search alpha, max atom move = 1 2.56493e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57202 | 0.57202 | 0.57202 | 0.0 | 82.18 Neigh | 0.037044 | 0.037044 | 0.037044 | 0.0 | 5.32 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.14 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Other | | 0.06419 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510088 -330.11024 -330.11024 -314.63997 60.579101 -57.580162 -946.91886 -330.11024 0 510100 -330.11593 -330.11593 219.39524 105.25394 572.37391 -19.442119 -330.11593 0 510200 -330.11693 -330.11693 13.910904 14.824179 2.0572865 24.851246 -330.11693 0 510300 -330.11696 -330.11696 0.1123817 0.20253008 0.82279769 -0.68818267 -330.11696 0 510400 -330.11696 -330.11696 -0.049140217 -0.030244304 -0.024510898 -0.092665448 -330.11696 0 510500 -330.11696 -330.11696 -0.045291628 -0.05238246 -0.045787024 -0.037705401 -330.11696 0 510517 -330.11696 -330.11696 0.00013992537 0.0062256808 -0.0031230237 -0.002682881 -330.11696 0 Loop time of 0.335023 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.110237513 -330.116956467 -330.116956467 Force two-norm initial, final = 1.22058 9.38023e-06 Force max component initial, final = 1.17439 7.71733e-06 Final line search alpha, max atom move = 1 7.71733e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26566 | 0.26566 | 0.26566 | 0.0 | 79.30 Neigh | 0.029394 | 0.029394 | 0.029394 | 0.0 | 8.77 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.27 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.11 Other | | 0.02857 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510517 -330.18507 -330.18507 -309.47715 59.223797 -53.046176 -934.60907 -330.18507 0 510600 -330.19204 -330.19204 -3.9002551 -9.8458876 -2.1168809 0.26200321 -330.19204 0 510700 -330.19207 -330.19207 -0.4459644 0.22420874 -1.1224154 -0.43968654 -330.19207 0 510800 -330.19207 -330.19207 -0.089077743 0.028438154 -0.11119383 -0.18447755 -330.19207 0 510900 -330.19207 -330.19207 -0.090167338 -0.062684683 -0.074175294 -0.13364204 -330.19207 0 511000 -330.19207 -330.19207 0.021959049 0.0094098091 0.0034729302 0.052994407 -330.19207 0 511100 -330.19207 -330.19207 -0.013879224 -0.018323875 -0.0041213547 -0.019192441 -330.19207 0 511200 -330.19207 -330.19207 0.0024277318 0.0025064595 0.0023000083 0.0024767276 -330.19207 0 511300 -330.19207 -330.19207 3.9156582e-06 4.8908774e-06 3.0296912e-06 3.8264059e-06 -330.19207 0 511400 -330.19207 -330.19207 4.7435918e-09 -1.3673651e-08 1.1146856e-08 1.6757571e-08 -330.19207 0 511416 -330.19207 -330.19207 5.3591072e-10 -5.382887e-09 -8.9029323e-10 7.8809124e-09 -330.19207 0 Loop time of 0.695441 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.185069086 -330.192073607 -330.192073607 Force two-norm initial, final = 1.20648 1.47088e-11 Force max component initial, final = 1.15881 9.77374e-12 Final line search alpha, max atom move = 1 9.77374e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5705 | 0.5705 | 0.5705 | 0.0 | 82.03 Neigh | 0.039226 | 0.039226 | 0.039226 | 0.0 | 5.64 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 3.12 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.11 Other | | 0.06303 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511416 -330.25519 -330.25519 -293.10848 35.673404 -49.519098 -865.47975 -330.25519 0 511500 -330.26169 -330.26169 4.0749044 -1.2968049 9.2551125 4.2664056 -330.26169 0 511600 -330.26172 -330.26172 3.8684226 6.4016007 3.318073 1.8855941 -330.26172 0 511700 -330.26172 -330.26172 0.27467069 0.33865334 -0.23819011 0.72354884 -330.26172 0 511800 -330.26172 -330.26172 -0.01064274 0.15195191 -0.40833789 0.22445776 -330.26172 0 511900 -330.26172 -330.26172 -0.0013162172 -0.00092063661 -0.0014866233 -0.0015413917 -330.26172 0 512000 -330.26172 -330.26172 -0.00010830276 -0.00058774103 -0.00024027956 0.00050311231 -330.26172 0 512048 -330.26172 -330.26172 -1.3499565e-05 2.7907384e-05 -2.4223595e-05 -4.4182485e-05 -330.26172 0 Loop time of 0.507983 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 = -330.255192095 -330.261720048 -330.261720048 Force two-norm initial, final = 1.11815 7.18252e-08 Force max component initial, final = 1.07281 5.47797e-08 Final line search alpha, max atom move = 1 5.47797e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41183 | 0.41183 | 0.41183 | 0.0 | 81.07 Neigh | 0.033433 | 0.033433 | 0.033433 | 0.0 | 6.58 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 3.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.04569 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512048 -330.31338 -330.31338 -257.20031 -3.7293994 -44.025799 -723.84572 -330.31338 0 512100 -330.31829 -330.31829 36.91675 36.567148 54.310529 19.872575 -330.31829 0 512200 -330.31845 -330.31845 2.0879918 -1.2253307 2.0938175 5.3954887 -330.31845 0 512300 -330.31845 -330.31845 0.79160376 0.94685992 1.348276 0.079675345 -330.31845 0 512400 -330.31845 -330.31845 0.039619873 0.4031014 -0.53055677 0.24631498 -330.31845 0 512500 -330.31845 -330.31845 -0.20443487 -0.23796993 0.00659936 -0.38193403 -330.31845 0 512600 -330.31845 -330.31845 -0.015875243 -0.062691474 0.032631271 -0.017565525 -330.31845 0 512700 -330.31845 -330.31845 -0.064707072 -0.039086641 -0.17366291 0.018628336 -330.31845 0 512800 -330.31845 -330.31845 0.00080395194 -0.022916745 0.017972129 0.0073564713 -330.31845 0 512876 -330.31845 -330.31845 0.00011563052 7.012622e-05 0.00016728638 0.00010947896 -330.31845 0 Loop time of 0.627105 on 1 procs for 828 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313383327 -330.3184548 -330.3184548 Force two-norm initial, final = 0.93625 4.72421e-07 Force max component initial, final = 0.897024 2.07264e-07 Final line search alpha, max atom move = 1 2.07264e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52068 | 0.52068 | 0.52068 | 0.0 | 83.03 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 4.70 Comm | 0.019393 | 0.019393 | 0.019393 | 0.0 | 3.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.12 Other | | 0.05668 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512876 -330.35226 -330.35226 -182.53403 -39.926483 -30.227448 -477.44815 -330.35226 0 512900 -330.35466 -330.35466 21.162324 8.3458484 49.782398 5.3587258 -330.35466 0 513000 -330.35485 -330.35485 1.8393505 7.5051591 1.8226125 -3.8097201 -330.35485 0 513100 -330.35485 -330.35485 -1.0750484 0.73384884 -1.7001453 -2.2588488 -330.35485 0 513200 -330.35485 -330.35485 -0.10464026 0.12817544 0.17035299 -0.61244922 -330.35485 0 513300 -330.35485 -330.35485 0.19126916 -0.23488788 0.36481699 0.44387837 -330.35485 0 513400 -330.35485 -330.35485 0.56015704 0.84575119 0.12204572 0.7126742 -330.35485 0 513500 -330.35485 -330.35485 0.078474276 0.20481628 0.11327724 -0.082670691 -330.35485 0 513600 -330.35485 -330.35485 -0.70412951 -0.66869557 -0.84664605 -0.5970469 -330.35485 0 513700 -330.35485 -330.35485 -6.6211915e-05 -0.0011173118 -3.6706533e-05 0.00095538261 -330.35485 0 513800 -330.35485 -330.35485 -2.6601368e-05 -2.1318387e-05 -2.6094109e-05 -3.2391608e-05 -330.35485 0 513900 -330.35485 -330.35485 -3.6790678e-06 -2.2675098e-06 -1.0175986e-06 -7.752095e-06 -330.35485 0 514000 -330.35485 -330.35485 5.4224368e-08 5.1566326e-08 6.6897005e-08 4.4209773e-08 -330.35485 0 514049 -330.35485 -330.35485 -2.1448382e-09 -1.5496839e-09 -2.6537618e-09 -2.231069e-09 -330.35485 0 Loop time of 0.858521 on 1 procs for 1173 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352259183 -330.354854717 -330.354854717 Force two-norm initial, final = 0.621267 5.50593e-12 Force max component initial, final = 0.591541 3.28728e-12 Final line search alpha, max atom move = 1 3.28728e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72055 | 0.72055 | 0.72055 | 0.0 | 83.93 Neigh | 0.031886 | 0.031886 | 0.031886 | 0.0 | 3.71 Comm | 0.026551 | 0.026551 | 0.026551 | 0.0 | 3.09 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.12 Other | | 0.07829 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514049 -330.36608 -330.36608 -46.28892 -45.305103 1.9607879 -95.522446 -330.36608 0 514100 -330.36639 -330.36639 2.1678592 2.5475839 1.6050723 2.3509213 -330.36639 0 514200 -330.36641 -330.36641 -1.8393906 -3.4224459 -0.2483393 -1.8473864 -330.36641 0 514300 -330.36641 -330.36641 0.7802565 2.114191 0.10109352 0.12548496 -330.36641 0 514400 -330.36641 -330.36641 0.58916134 0.81255761 0.53824367 0.41668273 -330.36641 0 514500 -330.36641 -330.36641 0.026004094 -0.07131524 0.35054055 -0.20121303 -330.36641 0 514600 -330.36641 -330.36641 -0.46606932 -0.88537335 -0.26588813 -0.24694648 -330.36641 0 514700 -330.36641 -330.36641 0.0024721942 0.16115417 0.36090392 -0.5146415 -330.36641 0 514800 -330.36641 -330.36641 0.47431477 0.42243917 0.62220969 0.37829544 -330.36641 0 514900 -330.36641 -330.36641 0.12201873 0.16514154 0.060442653 0.140472 -330.36641 0 515000 -330.36641 -330.36641 0.0013049647 0.0039846172 -0.0081147808 0.0080450578 -330.36641 0 515100 -330.36641 -330.36641 2.9438983e-05 9.2353783e-05 -8.888153e-05 8.4844697e-05 -330.36641 0 515200 -330.36641 -330.36641 2.238104e-09 -4.9125902e-08 3.6913228e-08 1.8926985e-08 -330.36641 0 515300 -330.36641 -330.36641 3.1087e-09 -5.0888851e-09 -1.5731139e-10 1.4572297e-08 -330.36641 0 515302 -330.36641 -330.36641 -1.3322433e-09 4.8639481e-09 -6.1151568e-10 -8.2491624e-09 -330.36641 0 Loop time of 0.942415 on 1 procs for 1253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366076267 -330.366407804 -330.366407804 Force two-norm initial, final = 0.145589 1.22948e-11 Force max component initial, final = 0.118327 1.02187e-11 Final line search alpha, max atom move = 1 1.02187e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80895 | 0.80895 | 0.80895 | 0.0 | 85.84 Neigh | 0.014746 | 0.014746 | 0.014746 | 0.0 | 1.56 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 2.99 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.13 Other | | 0.08906 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515302 -330.35143 -330.35143 142.82023 -26.983271 59.029383 396.41458 -330.35143 0 515400 -330.35277 -330.35277 0.87598646 0.65109113 0.93220316 1.0446651 -330.35277 0 515500 -330.35277 -330.35277 -0.027070462 -0.058898466 -0.18562759 0.16331467 -330.35277 0 515600 -330.35277 -330.35277 0.085582878 0.12336463 0.15950156 -0.026117556 -330.35277 0 515700 -330.35277 -330.35277 0.051111719 0.015228626 0.050743496 0.087363034 -330.35277 0 515800 -330.35277 -330.35277 0.02418545 -0.079067864 0.12910939 0.022514826 -330.35277 0 515900 -330.35277 -330.35277 0.013885916 -0.011607315 0.015215244 0.03804982 -330.35277 0 516000 -330.35277 -330.35277 0.0085516432 0.0065740706 0.010205281 0.0088755784 -330.35277 0 516100 -330.35277 -330.35277 3.8794513e-05 4.3366092e-05 4.3807952e-05 2.9209495e-05 -330.35277 0 516200 -330.35277 -330.35277 -2.6879819e-08 -1.0717666e-07 8.5956336e-09 1.794157e-08 -330.35277 0 516247 -330.35277 -330.35277 5.2086466e-09 1.6843799e-08 -3.8503043e-11 -1.179356e-09 -330.35277 0 Loop time of 0.706928 on 1 procs for 945 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351430247 -330.352774259 -330.352774259 Force two-norm initial, final = 0.518465 2.74975e-11 Force max component initial, final = 0.49103 2.08695e-11 Final line search alpha, max atom move = 1 2.08695e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60132 | 0.60132 | 0.60132 | 0.0 | 85.06 Neigh | 0.016801 | 0.016801 | 0.016801 | 0.0 | 2.38 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 3.01 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.06646 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 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 : 516247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516247 -330.31368 -330.31368 246.96486 -51.083665 99.781949 692.19631 -330.31368 0 516300 -330.31719 -330.31719 4.3504801 10.999008 -0.27510717 2.3275397 -330.31719 0 516400 -330.31728 -330.31728 0.46184845 0.52622096 0.42552221 0.43380219 -330.31728 0 516500 -330.31728 -330.31728 -0.026646624 0.10807232 -0.054801865 -0.13321033 -330.31728 0 516600 -330.31728 -330.31728 0.022682527 -0.19864529 0.10621421 0.16047865 -330.31728 0 516700 -330.31728 -330.31728 2.4397753e-05 5.4476873e-05 4.4779015e-05 -2.6062631e-05 -330.31728 0 516758 -330.31728 -330.31728 1.0118682e-05 -3.0891074e-06 8.2566615e-05 -4.912146e-05 -330.31728 0 Loop time of 0.408604 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313675559 -330.317277479 -330.317277479 Force two-norm initial, final = 0.903704 1.20058e-07 Force max component initial, final = 0.8575 1.02296e-07 Final line search alpha, max atom move = 1 1.02296e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33426 | 0.33426 | 0.33426 | 0.0 | 81.81 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 5.63 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 3.19 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.12 Other | | 0.03769 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 63 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 : 516758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516758 -330.2616 -330.2616 290.41658 -84.225417 121.34703 834.12811 -330.2616 0 516800 -330.26643 -330.26643 -1.0068516 -1.5447323 -2.0730223 0.59719969 -330.26643 0 516900 -330.26658 -330.26658 0.72543985 -1.6734108 1.6286806 2.2210497 -330.26658 0 517000 -330.26658 -330.26658 -0.93082227 -0.88952088 -1.0773423 -0.82560363 -330.26658 0 517100 -330.26658 -330.26658 0.0086883179 -0.0013017263 0.008660009 0.018706671 -330.26658 0 517200 -330.26658 -330.26658 -2.2647533e-07 5.020828e-05 5.4916961e-05 -0.00010580467 -330.26658 0 517259 -330.26658 -330.26658 -1.830517e-08 -2.086381e-07 -4.6504679e-07 6.1876938e-07 -330.26658 0 Loop time of 0.388592 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261596505 -330.266576298 -330.266576298 Force two-norm initial, final = 1.09153 1.21194e-09 Force max component initial, final = 1.0335 7.66513e-10 Final line search alpha, max atom move = 1 7.66513e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31896 | 0.31896 | 0.31896 | 0.0 | 82.08 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 5.54 Comm | 0.012288 | 0.012288 | 0.012288 | 0.0 | 3.16 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.12 Other | | 0.03526 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 60 Dangerous builds = 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 : 517259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517259 -330.20228 -330.20228 301.46551 -106.73492 128.9158 882.21565 -330.20228 0 517300 -330.20748 -330.20748 -37.585862 -59.734285 34.85961 -87.882912 -330.20748 0 517400 -330.20765 -330.20765 4.6749202 4.966014 2.4474641 6.6112825 -330.20765 0 517500 -330.20766 -330.20766 0.50281925 0.93207449 0.21389332 0.36248993 -330.20766 0 517600 -330.20766 -330.20766 0.11632012 0.13145317 0.05904002 0.15846716 -330.20766 0 517700 -330.20766 -330.20766 -9.2986191e-05 0.0011834587 0.00067857046 -0.0021409878 -330.20766 0 517800 -330.20766 -330.20766 5.8935514e-06 2.2994987e-05 -2.4394314e-06 -2.8749011e-06 -330.20766 0 517840 -330.20766 -330.20766 -1.6471258e-07 -2.9038495e-06 9.0823301e-07 1.5014787e-06 -330.20766 0 Loop time of 0.468162 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.202281148 -330.207657544 -330.207657544 Force two-norm initial, final = 1.15645 1.72656e-08 Force max component initial, final = 1.0933 3.60521e-09 Final line search alpha, max atom move = 1 3.60521e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38107 | 0.38107 | 0.38107 | 0.0 | 81.40 Neigh | 0.02875 | 0.02875 | 0.02875 | 0.0 | 6.14 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.18 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04278 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517840 -330.14151 -330.14151 294.53977 -110.55259 127.23297 866.93893 -330.14151 0 517900 -330.14647 -330.14647 4.6261934 4.3380541 5.8237693 3.7167566 -330.14647 0 518000 -330.14654 -330.14654 0.55403204 -0.74959827 2.7167445 -0.30505014 -330.14654 0 518100 -330.14655 -330.14655 -1.0195151 -1.7066899 -0.86598544 -0.48587002 -330.14655 0 518200 -330.14655 -330.14655 0.0011737772 -0.00023805641 0.0054720653 -0.0017126774 -330.14655 0 518300 -330.14655 -330.14655 -8.5813402e-05 2.2150219e-05 -0.00028131215 1.7217217e-06 -330.14655 0 518400 -330.14655 -330.14655 7.4652942e-09 9.9819829e-08 -2.4174281e-08 -5.3249665e-08 -330.14655 0 518500 -330.14655 -330.14655 -8.384706e-09 -1.8690021e-08 -1.052779e-08 4.0636925e-09 -330.14655 0 518515 -330.14655 -330.14655 7.14486e-09 1.4275558e-09 2.0327073e-08 -3.2004892e-10 -330.14655 0 Loop time of 0.551594 on 1 procs for 675 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 = -330.141505321 -330.146546295 -330.146546295 Force two-norm initial, final = 1.13665 2.61233e-11 Force max component initial, final = 1.07459 2.51995e-11 Final line search alpha, max atom move = 1 2.51995e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44973 | 0.44973 | 0.44973 | 0.0 | 81.53 Neigh | 0.03199 | 0.03199 | 0.03199 | 0.0 | 5.80 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 3.19 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.13 Other | | 0.05143 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 82 Dangerous builds = 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 : 518515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518515 -330.08384 -330.08384 277.21197 -94.286992 119.88018 806.04274 -330.08384 0 518600 -330.08806 -330.08806 -3.0746768 -4.9030433 2.2246435 -6.5456308 -330.08806 0 518700 -330.0881 -330.0881 -0.05661206 0.025764403 -0.066031353 -0.12956923 -330.0881 0 518800 -330.0881 -330.0881 0.18983947 0.36868654 0.1252475 0.075584373 -330.0881 0 518900 -330.0881 -330.0881 0.0013297177 0.048528411 -0.040384589 -0.0041546693 -330.0881 0 519000 -330.0881 -330.0881 2.5031517e-06 2.6095247e-06 1.8986249e-06 3.0013056e-06 -330.0881 0 519093 -330.0881 -330.0881 -1.0685749e-07 -1.1708013e-07 -3.749035e-08 -1.6600199e-07 -330.0881 0 Loop time of 0.475729 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.083840236 -330.088097018 -330.088097018 Force two-norm initial, final = 1.05514 2.56528e-10 Force max component initial, final = 0.999316 2.05777e-10 Final line search alpha, max atom move = 1 2.05777e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 80.28 Neigh | 0.033787 | 0.033787 | 0.033787 | 0.0 | 7.10 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 3.29 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.12 Other | | 0.04371 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519093 -330.03272 -330.03272 249.86244 -68.120744 107.4318 710.27627 -330.03272 0 519100 -330.03497 -330.03497 -21.111605 -19.903479 16.087601 -59.518938 -330.03497 0 519200 -330.03596 -330.03596 6.5469958 10.790744 9.2178018 -0.36755796 -330.03596 0 519300 -330.03596 -330.03596 1.6217433 2.0428861 2.486555 0.33578881 -330.03596 0 519400 -330.03596 -330.03596 0.45609787 -0.12692873 0.73788492 0.75733743 -330.03596 0 519500 -330.03596 -330.03596 0.14102302 0.31058125 -0.090164168 0.20265199 -330.03596 0 519600 -330.03596 -330.03596 -0.010342037 -0.022804345 0.016087665 -0.024309431 -330.03596 0 519700 -330.03596 -330.03596 -0.00041522072 -0.00036736202 -0.00063301813 -0.00024528202 -330.03596 0 519727 -330.03596 -330.03596 -5.6434952e-05 -6.4481821e-05 -5.9360748e-05 -4.5462286e-05 -330.03596 0 Loop time of 0.493794 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.032715723 -330.035964545 -330.035964545 Force two-norm initial, final = 0.927585 1.34486e-07 Force max component initial, final = 0.880767 7.9986e-08 Final line search alpha, max atom move = 1 7.9986e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40386 | 0.40386 | 0.40386 | 0.0 | 81.79 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 5.78 Comm | 0.015672 | 0.015672 | 0.015672 | 0.0 | 3.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.11 Other | | 0.04503 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519727 -329.99027 -329.99027 209.87458 -46.700146 88.669677 587.65421 -329.99027 0 519800 -329.99246 -329.99246 8.9711089 11.448659 10.015671 5.4489964 -329.99246 0 519900 -329.99247 -329.99247 -0.026695439 -0.0054681974 0.035835329 -0.11045345 -329.99247 0 520000 -329.99247 -329.99247 -0.056779002 0.12047075 -0.2754966 -0.015311151 -329.99247 0 520100 -329.99247 -329.99247 -0.18051781 -0.13792945 -0.60775877 0.2041348 -329.99247 0 520200 -329.99247 -329.99247 0.010387896 0.0064682276 -0.0016869296 0.02638239 -329.99247 0 520300 -329.99247 -329.99247 -0.00067233836 -0.00083020454 -0.0032706873 0.0020838768 -329.99247 0 520351 -329.99247 -329.99247 0.0019305136 0.00099950372 0.0020611177 0.0027309193 -329.99247 0 Loop time of 0.508788 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.99027455 -329.992470391 -329.992470391 Force two-norm initial, final = 0.765842 5.73853e-06 Force max component initial, final = 0.728853 3.38684e-06 Final line search alpha, max atom move = 1 3.38684e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41634 | 0.41634 | 0.41634 | 0.0 | 81.83 Neigh | 0.027845 | 0.027845 | 0.027845 | 0.0 | 5.47 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 3.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.12 Other | | 0.04764 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520351 -329.95758 -329.95758 162.58993 -26.912611 65.651008 449.03139 -329.95758 0 520400 -329.95881 -329.95881 -1.9252713 1.3437997 -3.0549019 -4.0647117 -329.95881 0 520500 -329.95884 -329.95884 0.66461732 0.4735333 1.2867425 0.23357619 -329.95884 0 520600 -329.95885 -329.95885 0.71447145 1.0759443 -1.3579923 2.4254624 -329.95885 0 520700 -329.95885 -329.95885 0.60858418 -0.25579876 0.3038901 1.7776612 -329.95885 0 520800 -329.95885 -329.95885 0.47582925 0.40508763 0.5499373 0.47246283 -329.95885 0 520900 -329.95885 -329.95885 0.00021780451 -0.006678999 -0.0041508044 0.011483217 -329.95885 0 520990 -329.95885 -329.95885 -3.2258352e-05 -3.7196166e-05 -3.6027584e-05 -2.3551306e-05 -329.95885 0 Loop time of 0.508382 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.957579017 -329.958847614 -329.958847614 Force two-norm initial, final = 0.583571 8.39493e-08 Force max component initial, final = 0.557016 4.61501e-08 Final line search alpha, max atom move = 1 4.61501e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 83.57 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 3.82 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 3.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.12 Other | | 0.04767 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 520990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520990 -329.93542 -329.93542 113.98766 -3.1901558 42.313296 302.83984 -329.93542 0 521000 -329.93589 -329.93589 -16.303735 -128.77557 -32.79557 112.65993 -329.93589 0 521100 -329.93599 -329.93599 -0.50559798 -0.37966781 0.51544929 -1.6525754 -329.93599 0 521200 -329.93599 -329.93599 -0.48175822 -0.50511737 -0.7070447 -0.2331126 -329.93599 0 521300 -329.93599 -329.93599 -0.21152961 -0.48158612 -0.10955887 -0.043443845 -329.93599 0 521400 -329.93599 -329.93599 -0.001070101 0.0044994981 0.0087649812 -0.016474782 -329.93599 0 521500 -329.93599 -329.93599 6.2630554e-05 -2.1402877e-06 0.00015753883 3.2493114e-05 -329.93599 0 521561 -329.93599 -329.93599 4.3652756e-06 2.7038997e-05 6.8678168e-05 -8.2621339e-05 -329.93599 0 Loop time of 0.446475 on 1 procs for 571 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.935415802 -329.935986519 -329.935986519 Force two-norm initial, final = 0.392146 1.38795e-07 Force max component initial, final = 0.375719 1.02502e-07 Final line search alpha, max atom move = 1 1.02502e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37391 | 0.37391 | 0.37391 | 0.0 | 83.75 Neigh | 0.015257 | 0.015257 | 0.015257 | 0.0 | 3.42 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 3.12 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.13 Other | | 0.04272 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 521561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521561 -329.92458 -329.92458 58.796924 7.7464249 19.934794 148.70955 -329.92458 0 521600 -329.92471 -329.92471 4.7655805 1.9235677 6.2041919 6.1689819 -329.92471 0 521700 -329.92472 -329.92472 0.79602155 -0.22405066 1.3597403 1.252375 -329.92472 0 521800 -329.92472 -329.92472 0.40782194 1.3170225 -0.4379836 0.34442693 -329.92472 0 521900 -329.92472 -329.92472 0.51652368 0.46115199 0.82182534 0.26659372 -329.92472 0 522000 -329.92472 -329.92472 -0.40552432 -0.40831603 -0.69117662 -0.11708032 -329.92472 0 522100 -329.92472 -329.92472 -0.031780952 -0.12424799 0.0080608521 0.020844285 -329.92472 0 522200 -329.92472 -329.92472 -0.00086078315 -0.00074127248 0.0010607084 -0.0029017853 -329.92472 0 522300 -329.92472 -329.92472 3.1946951e-06 1.6427644e-05 -1.2619448e-05 5.7758893e-06 -329.92472 0 522313 -329.92472 -329.92472 -1.8164225e-08 -4.9070055e-06 -1.2181584e-05 1.7034097e-05 -329.92472 0 Loop time of 0.569032 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.924579618 -329.924717836 -329.924717836 Force two-norm initial, final = 0.192365 9.71721e-08 Force max component initial, final = 0.184515 2.11352e-08 Final line search alpha, max atom move = 1 2.11352e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47918 | 0.47918 | 0.47918 | 0.0 | 84.21 Neigh | 0.016768 | 0.016768 | 0.016768 | 0.0 | 2.95 Comm | 0.017432 | 0.017432 | 0.017432 | 0.0 | 3.06 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.12 Other | | 0.05479 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 522313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522313 -329.92546 -329.92546 -5.1493365 -1.7720792 -1.963892 -11.712038 -329.92546 0 522400 -329.92547 -329.92547 -2.2656383 -1.7239905 -3.6247994 -1.4481251 -329.92547 0 522500 -329.92547 -329.92547 0.077318001 -0.17535424 0.19820423 0.20910401 -329.92547 0 522600 -329.92547 -329.92547 0.040260153 -0.02045968 0.0014476326 0.13979251 -329.92547 0 522700 -329.92547 -329.92547 -0.17979613 -0.015805435 -0.28822363 -0.23535932 -329.92547 0 522768 -329.92547 -329.92547 0.0024113461 0.0023313788 0.0034156757 0.0014869837 -329.92547 0 Loop time of 0.342034 on 1 procs for 455 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 = -329.925456578 -329.925473937 -329.925473937 Force two-norm initial, final = 0.0234013 8.36931e-06 Force max component initial, final = 0.0145327 4.23828e-06 Final line search alpha, max atom move = 1 4.23828e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29108 | 0.29108 | 0.29108 | 0.0 | 85.10 Neigh | 0.0074661 | 0.0074661 | 0.0074661 | 0.0 | 2.18 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 3.05 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.14 Other | | 0.0325 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 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 : 522768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522768 -329.93785 -329.93785 -66.196477 -6.3670797 -23.83396 -168.38839 -329.93785 0 522800 -329.93807 -329.93807 -5.7650496 1.9808352 -4.3876804 -14.888303 -329.93807 0 522900 -329.93808 -329.93808 2.795668 1.2919466 2.8451428 4.2499146 -329.93808 0 523000 -329.93808 -329.93808 -0.24419139 0.58085377 -0.74834863 -0.56507931 -329.93808 0 523100 -329.93808 -329.93808 -0.14637692 -0.926735 0.5775492 -0.089944958 -329.93808 0 523200 -329.93808 -329.93808 -0.59098401 -0.41816118 -0.72074408 -0.63404676 -329.93808 0 523300 -329.93808 -329.93808 -0.0018055648 0.010833768 -0.0036929097 -0.012557553 -329.93808 0 523400 -329.93808 -329.93808 0.00046476388 0.00044351902 0.00029448988 0.00065628275 -329.93808 0 523500 -329.93808 -329.93808 -2.2830496e-07 1.7286956e-05 1.5425107e-05 -3.3396977e-05 -329.93808 0 523583 -329.93808 -329.93808 2.5134758e-08 2.6361185e-08 2.4542617e-08 2.4500472e-08 -329.93808 0 Loop time of 0.599534 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.937848184 -329.93807703 -329.93807703 Force two-norm initial, final = 0.220616 9.86152e-11 Force max component initial, final = 0.208942 3.27079e-11 Final line search alpha, max atom move = 1 3.27079e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50782 | 0.50782 | 0.50782 | 0.0 | 84.70 Neigh | 0.015475 | 0.015475 | 0.015475 | 0.0 | 2.58 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 3.07 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.13 Other | | 0.05695 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 523583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523583 -329.96112 -329.96112 -117.70053 8.4822556 -46.110878 -315.47296 -329.96112 0 523600 -329.9618 -329.9618 -30.449211 1.8174461 -55.206998 -37.958081 -329.9618 0 523700 -329.96185 -329.96185 0.52886051 0.33961172 -0.37192959 1.6188994 -329.96185 0 523800 -329.96185 -329.96185 0.48586172 0.30322879 0.32446671 0.82988965 -329.96185 0 523900 -329.96185 -329.96185 0.44482756 0.36883022 0.10206133 0.86359114 -329.96185 0 524000 -329.96185 -329.96185 -0.14563281 -0.18147021 -0.11333901 -0.14208923 -329.96185 0 524100 -329.96185 -329.96185 -0.014536276 -0.038925022 0.051316626 -0.056000431 -329.96185 0 524169 -329.96185 -329.96185 0.0041704609 -0.0035725891 0.012382314 0.0037016575 -329.96185 0 Loop time of 0.456866 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.961120589 -329.961852275 -329.961852275 Force two-norm initial, final = 0.411183 2.05989e-05 Force max component initial, final = 0.391426 1.53619e-05 Final line search alpha, max atom move = 1 1.53619e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38262 | 0.38262 | 0.38262 | 0.0 | 83.75 Neigh | 0.014947 | 0.014947 | 0.014947 | 0.0 | 3.27 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 3.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.04431 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 524169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524169 -329.99454 -329.99454 -166.41179 25.586179 -68.788515 -456.03304 -329.99454 0 524200 -329.99596 -329.99596 9.6337539 7.3219767 23.423835 -1.8445503 -329.99596 0 524300 -329.99604 -329.99604 -0.22166902 -0.022336034 -0.467779 -0.17489202 -329.99604 0 524400 -329.99604 -329.99604 0.13097605 -0.061281481 -0.056300553 0.51051018 -329.99604 0 524500 -329.99604 -329.99604 0.089800259 -0.040630857 0.1691464 0.14088523 -329.99604 0 524600 -329.99604 -329.99604 -0.0037827246 0.016637609 0.003659446 -0.031645229 -329.99604 0 524700 -329.99604 -329.99604 3.889172e-05 5.5825189e-05 3.5343688e-05 2.5506281e-05 -329.99604 0 524800 -329.99604 -329.99604 5.7759549e-08 -2.7932311e-07 9.7267784e-08 3.5533397e-07 -329.99604 0 524803 -329.99604 -329.99604 1.6805097e-07 -4.5804482e-07 -4.1092919e-06 5.0714896e-06 -329.99604 0 Loop time of 0.477434 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9945417 -329.996038981 -329.996038981 Force two-norm initial, final = 0.594169 8.34633e-09 Force max component initial, final = 0.565768 6.29217e-09 Final line search alpha, max atom move = 1 6.29217e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39158 | 0.39158 | 0.39158 | 0.0 | 82.02 Neigh | 0.025821 | 0.025821 | 0.025821 | 0.0 | 5.41 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.20 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.12 Other | | 0.044 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524803 -330.03752 -330.03752 -213.80827 36.719308 -89.410703 -588.73342 -330.03752 0 524900 -330.04 -330.04 6.4153868 9.5585463 3.3371243 6.3504898 -330.04 0 525000 -330.04001 -330.04001 0.17544392 0.24340588 0.041675747 0.24125014 -330.04001 0 525100 -330.04001 -330.04001 0.35282686 -0.038608782 0.21562471 0.88146465 -330.04001 0 525200 -330.04001 -330.04001 -0.13000886 -0.097353147 -0.13855188 -0.15412157 -330.04001 0 525300 -330.04001 -330.04001 0.0018559973 0.0074496364 -0.0059828205 0.004101176 -330.04001 0 525400 -330.04001 -330.04001 1.0656333e-06 1.7274953e-06 2.7439191e-06 -1.2745145e-06 -330.04001 0 525500 -330.04001 -330.04001 3.1010616e-07 1.8282592e-07 3.2339e-07 4.2410258e-07 -330.04001 0 525552 -330.04001 -330.04001 9.7858711e-09 1.2155123e-08 5.8224083e-09 1.1380082e-08 -330.04001 0 Loop time of 0.568306 on 1 procs for 749 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.037522693 -330.040010273 -330.040010273 Force two-norm initial, final = 0.766398 3.99611e-11 Force max component initial, final = 0.730294 1.50735e-11 Final line search alpha, max atom move = 1 1.50735e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45936 | 0.45936 | 0.45936 | 0.0 | 80.83 Neigh | 0.037973 | 0.037973 | 0.037973 | 0.0 | 6.68 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 3.22 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.12 Other | | 0.05189 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525552 -330.0891 -330.0891 -250.80449 53.33097 -104.06289 -701.68154 -330.0891 0 525600 -330.0926 -330.0926 -1.7705298 -5.952366 -0.64993115 1.2907077 -330.0926 0 525700 -330.09266 -330.09266 -3.1576577 -4.3596264 -1.0383134 -4.0750334 -330.09266 0 525800 -330.09267 -330.09267 -0.75363973 -0.10670498 0.33040402 -2.4846182 -330.09267 0 525900 -330.09267 -330.09267 -0.69983593 0.24270584 -1.3376943 -1.0045194 -330.09267 0 526000 -330.09267 -330.09267 -0.055991178 -0.40400647 0.463009 -0.22697607 -330.09267 0 526100 -330.09267 -330.09267 -0.0035313371 -0.0052329472 -0.017050327 0.011689263 -330.09267 0 526159 -330.09267 -330.09267 0.00036842212 -0.0001894037 0.0013780943 -8.3424265e-05 -330.09267 0 Loop time of 0.447439 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.089102951 -330.092667509 -330.092667509 Force two-norm initial, final = 0.912989 2.22482e-06 Force max component initial, final = 0.870237 1.7088e-06 Final line search alpha, max atom move = 1 1.7088e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36983 | 0.36983 | 0.36983 | 0.0 | 82.66 Neigh | 0.02199 | 0.02199 | 0.02199 | 0.0 | 4.91 Comm | 0.014176 | 0.014176 | 0.014176 | 0.0 | 3.17 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.12 Other | | 0.04078 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526159 -330.14715 -330.14715 -272.28973 75.313026 -112.27824 -779.90397 -330.14715 0 526200 -330.15147 -330.15147 -149.31388 -169.70772 -80.255913 -197.97802 -330.15147 0 526300 -330.15165 -330.15165 -0.61872942 -2.1078681 -1.8928775 2.1445573 -330.15165 0 526400 -330.15165 -330.15165 -0.064708435 -0.38660013 0.04920831 0.14326651 -330.15165 0 526500 -330.15165 -330.15165 0.044265596 -0.028596466 -0.11528941 0.27668267 -330.15165 0 526600 -330.15165 -330.15165 0.002295867 -0.016532043 0.00031854668 0.023101097 -330.15165 0 526700 -330.15165 -330.15165 0.0064364694 0.013212686 -0.0068561062 0.012952829 -330.15165 0 526800 -330.15165 -330.15165 -0.0057929635 -0.0035418607 -0.0088881304 -0.0049488995 -330.15165 0 526900 -330.15165 -330.15165 -0.00016039831 -0.00017995006 -0.00027629011 -2.4954751e-05 -330.15165 0 526970 -330.15165 -330.15165 -2.6129717e-08 -3.5700572e-07 -2.6869552e-07 5.4731208e-07 -330.15165 0 Loop time of 0.627978 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.147145411 -330.151654404 -330.151654404 Force two-norm initial, final = 1.01561 9.91424e-10 Force max component initial, final = 0.967038 6.7875e-10 Final line search alpha, max atom move = 1 6.7875e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51574 | 0.51574 | 0.51574 | 0.0 | 82.13 Neigh | 0.032732 | 0.032732 | 0.032732 | 0.0 | 5.21 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 3.21 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.12 Other | | 0.05844 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526970 -330.208 -330.208 -278.547 89.728861 -115.70725 -809.66261 -330.208 0 527000 -330.21279 -330.21279 125.27809 149.8289 174.28939 51.715973 -330.21279 0 527100 -330.21307 -330.21307 5.8209746 11.468261 -1.0364712 7.0311337 -330.21307 0 527200 -330.21307 -330.21307 -0.41937652 -0.59226708 -1.2111859 0.54532339 -330.21307 0 527300 -330.21307 -330.21307 -0.011141894 -0.017149035 -0.012306019 -0.0039706275 -330.21307 0 527400 -330.21307 -330.21307 -0.00063793169 -0.00064030632 -0.00083578473 -0.00043770404 -330.21307 0 527500 -330.21307 -330.21307 -5.4153367e-05 -4.8864084e-05 -5.2626704e-05 -6.0969312e-05 -330.21307 0 527518 -330.21307 -330.21307 -4.1881037e-06 -4.0427614e-06 -3.4540943e-06 -5.0674552e-06 -330.21307 0 Loop time of 0.430674 on 1 procs for 548 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.207999981 -330.213072056 -330.213072056 Force two-norm initial, final = 1.05625 9.83411e-09 Force max component initial, final = 1.0037 6.28317e-09 Final line search alpha, max atom move = 1 6.28317e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34454 | 0.34454 | 0.34454 | 0.0 | 80.00 Neigh | 0.032545 | 0.032545 | 0.032545 | 0.0 | 7.56 Comm | 0.014032 | 0.014032 | 0.014032 | 0.0 | 3.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.03892 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527518 -330.26642 -330.26642 -267.0643 91.069361 -113.54176 -778.7205 -330.26642 0 527600 -330.27132 -330.27132 11.703674 10.680074 27.914347 -3.4834003 -330.27132 0 527700 -330.27142 -330.27142 1.9756469 -0.23509268 4.3304392 1.8315942 -330.27142 0 527800 -330.27142 -330.27142 0.66026526 0.92221459 -1.1238234 2.1824046 -330.27142 0 527900 -330.27142 -330.27142 0.37007816 0.47400501 0.14487864 0.49135082 -330.27142 0 528000 -330.27142 -330.27142 0.44223894 -0.0026002879 0.51243604 0.81688106 -330.27142 0 528100 -330.27142 -330.27142 0.12165408 -0.0052300073 0.19763829 0.17255396 -330.27142 0 528200 -330.27142 -330.27142 0.076922262 0.074370802 -0.0054202911 0.16181628 -330.27142 0 528300 -330.27142 -330.27142 0.00049344677 0.00047865482 0.00088270343 0.00011898204 -330.27142 0 528400 -330.27142 -330.27142 7.3133409e-05 2.6521486e-05 7.1228209e-05 0.00012165053 -330.27142 0 528500 -330.27142 -330.27142 1.0575073e-07 -1.0324501e-06 6.8142771e-07 6.6827463e-07 -330.27142 0 528587 -330.27142 -330.27142 -5.1593323e-09 1.1716261e-09 -1.2154464e-08 -4.4951589e-09 -330.27142 0 Loop time of 0.814828 on 1 procs for 1069 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.266421288 -330.271420791 -330.271420791 Force two-norm initial, final = 1.01816 1.85913e-11 Force max component initial, final = 0.965121 1.50615e-11 Final line search alpha, max atom move = 1 1.50615e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67101 | 0.67101 | 0.67101 | 0.0 | 82.35 Neigh | 0.041236 | 0.041236 | 0.041236 | 0.0 | 5.06 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 3.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.13 Other | | 0.07547 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528587 -330.31562 -330.31562 -231.7968 81.585584 -102.70987 -674.26612 -330.31562 0 528600 -330.31918 -330.31918 24.191902 38.56394 8.4769808 25.534783 -330.31918 0 528700 -330.3197 -330.3197 -8.9896342 -18.426311 0.19521243 -8.7378041 -330.3197 0 528800 -330.3197 -330.3197 -0.27646277 -1.1791689 0.086375152 0.26340547 -330.3197 0 528900 -330.3197 -330.3197 -0.15124247 -0.78151187 -0.36757194 0.69535639 -330.3197 0 529000 -330.3197 -330.3197 -0.0014550377 -0.003145171 0.064774854 -0.065994796 -330.3197 0 529100 -330.3197 -330.3197 5.9761299e-05 7.7392799e-05 0.00021237981 -0.00011048871 -330.3197 0 529200 -330.3197 -330.3197 1.842559e-07 -7.5462033e-07 -7.4760713e-06 8.7834594e-06 -330.3197 0 529300 -330.3197 -330.3197 6.2262349e-09 -2.7354765e-08 -3.6263554e-10 4.6396105e-08 -330.3197 0 529341 -330.3197 -330.3197 9.5462511e-08 1.0983952e-07 7.5523288e-08 1.0102473e-07 -330.3197 0 Loop time of 0.537838 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315615205 -330.31970448 -330.31970448 Force two-norm initial, final = 0.88409 2.07758e-10 Force max component initial, final = 0.835479 1.36037e-10 Final line search alpha, max atom move = 1 1.36037e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44781 | 0.44781 | 0.44781 | 0.0 | 83.26 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 4.39 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 3.12 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.04881 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529341 -330.34784 -330.34784 -161.23879 68.181962 -79.504412 -472.39393 -330.34784 0 529400 -330.35008 -330.35008 -3.685844 -2.0427837 -8.4220399 -0.59270823 -330.35008 0 529500 -330.35015 -330.35015 5.4712627 10.564463 3.6196733 2.2296523 -330.35015 0 529600 -330.35015 -330.35015 -0.24985328 0.019181775 -0.3079891 -0.46075251 -330.35015 0 529700 -330.35015 -330.35015 0.69478041 0.8631306 0.52769965 0.693511 -330.35015 0 529800 -330.35015 -330.35015 -0.041580895 -0.087278621 -0.033748791 -0.0037152721 -330.35015 0 529900 -330.35015 -330.35015 -0.0034775265 0.0024030595 -0.015796548 0.0029609088 -330.35015 0 530000 -330.35015 -330.35015 -0.00095082115 -0.0016506921 -0.00063636798 -0.00056540337 -330.35015 0 530068 -330.35015 -330.35015 -5.0181813e-07 -1.2592935e-06 4.6573047e-07 -7.1189135e-07 -330.35015 0 Loop time of 0.557638 on 1 procs for 727 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347844122 -330.350151711 -330.350151711 Force two-norm initial, final = 0.62394 5.53039e-08 Force max component initial, final = 0.585226 1.29756e-08 Final line search alpha, max atom move = 1 1.29756e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46696 | 0.46696 | 0.46696 | 0.0 | 83.74 Neigh | 0.01947 | 0.01947 | 0.01947 | 0.0 | 3.49 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 3.12 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.13 Other | | 0.05299 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 54 Dangerous builds = 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 : 530068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530068 -330.35622 -330.35622 -35.969207 66.536111 -41.703113 -132.74062 -330.35622 0 530100 -330.35658 -330.35658 -8.5302699 -10.283926 -28.486031 13.179148 -330.35658 0 530200 -330.35661 -330.35661 0.41746038 0.35665166 0.12412442 0.77160507 -330.35661 0 530300 -330.35661 -330.35661 1.5654699 0.88794504 1.2940822 2.5143825 -330.35661 0 530400 -330.35661 -330.35661 0.25385831 0.39333467 0.42737454 -0.059134272 -330.35661 0 530500 -330.35661 -330.35661 0.024635485 0.0070737696 0.027695897 0.039136787 -330.35661 0 530554 -330.35661 -330.35661 0.0016044857 -0.0016485563 0.020220234 -0.013758221 -330.35661 0 Loop time of 0.375046 on 1 procs for 486 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356223487 -330.356613084 -330.356613084 Force two-norm initial, final = 0.202809 3.05774e-05 Force max component initial, final = 0.164422 2.50467e-05 Final line search alpha, max atom move = 1 2.50467e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30684 | 0.30684 | 0.30684 | 0.0 | 81.81 Neigh | 0.020676 | 0.020676 | 0.020676 | 0.0 | 5.51 Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 3.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.13 Other | | 0.0349 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 58 Dangerous builds = 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 : 530554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530554 -330.33586 -330.33586 176.27822 104.06757 8.0247327 416.74237 -330.33586 0 530600 -330.33738 -330.33738 3.7812543 9.1103099 2.5274038 -0.29395089 -330.33738 0 530700 -330.33741 -330.33741 -0.17633065 1.9887849 -1.1080147 -1.4097622 -330.33741 0 530800 -330.33741 -330.33741 -2.2578397 -2.7542918 0.017249322 -4.0364765 -330.33741 0 530900 -330.33741 -330.33741 -0.87431561 0.17775677 -1.0421943 -1.7585093 -330.33741 0 531000 -330.33741 -330.33741 -0.042341064 0.31241807 -0.41061991 -0.028821355 -330.33741 0 531100 -330.33741 -330.33741 -0.0055918087 -0.0062047819 -0.024892171 0.014321527 -330.33741 0 531164 -330.33741 -330.33741 -0.0041026182 -0.021292155 0.012533286 -0.0035489852 -330.33741 0 Loop time of 0.484096 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335864722 -330.337411875 -330.337411875 Force two-norm initial, final = 0.554365 3.11561e-05 Force max component initial, final = 0.516186 2.63773e-05 Final line search alpha, max atom move = 1 2.63773e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40047 | 0.40047 | 0.40047 | 0.0 | 82.73 Neigh | 0.021475 | 0.021475 | 0.021475 | 0.0 | 4.44 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 3.15 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.04612 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531164 -330.29004 -330.29004 310.69264 81.787532 38.803265 811.48712 -330.29004 0 531200 -330.29466 -330.29466 -66.529459 -117.0878 -24.665286 -57.835291 -330.29466 0 531300 -330.29487 -330.29487 5.3749599 4.9554706 2.7642311 8.4051781 -330.29487 0 531400 -330.29487 -330.29487 2.2771197 1.4087098 2.4312531 2.9913962 -330.29487 0 531500 -330.29487 -330.29487 0.14873555 -0.048344138 0.24689111 0.24765969 -330.29487 0 531600 -330.29487 -330.29487 -0.1139476 -0.36049096 -0.16283474 0.1814829 -330.29487 0 531699 -330.29487 -330.29487 0.056469854 0.058631803 0.024695082 0.086082676 -330.29487 0 Loop time of 0.424559 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290035008 -330.294873249 -330.294873249 Force two-norm initial, final = 1.05179 0.000139028 Force max component initial, final = 1.00527 0.00010662 Final line search alpha, max atom move = 1 0.00010662 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33063 | 0.33063 | 0.33063 | 0.0 | 77.88 Neigh | 0.041839 | 0.041839 | 0.041839 | 0.0 | 9.85 Comm | 0.014329 | 0.014329 | 0.014329 | 0.0 | 3.38 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.11 Other | | 0.03719 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531699 -330.22819 -330.22819 357.18551 18.20137 52.412917 1000.9423 -330.22819 0 531700 -330.2286 -330.2286 -339.08499 -481.31733 -453.36855 -82.56909 -330.2286 0 531800 -330.23512 -330.23512 -10.544007 -23.79159 33.156926 -40.997357 -330.23512 0 531900 -330.23515 -330.23515 -1.2904785 -2.1160173 -2.4678821 0.71246392 -330.23515 0 532000 -330.23515 -330.23515 -0.29085238 -0.23485558 0.79280786 -1.4305094 -330.23515 0 532100 -330.23515 -330.23515 0.21009246 0.14117443 0.29856898 0.19053397 -330.23515 0 532200 -330.23515 -330.23515 0.037780989 -0.033792726 0.11525833 0.031877367 -330.23515 0 532300 -330.23515 -330.23515 0.084139169 0.1104112 0.073299784 0.068706521 -330.23515 0 532400 -330.23515 -330.23515 0.0036831988 0.006911166 -0.0013848481 0.0055232786 -330.23515 0 532500 -330.23515 -330.23515 -2.9330293e-05 -0.00080224329 -0.00043604846 0.0011503009 -330.23515 0 532600 -330.23515 -330.23515 -9.0666458e-05 -0.00014382699 -8.0466034e-05 -4.7706352e-05 -330.23515 0 532700 -330.23515 -330.23515 -4.3141429e-07 1.2105608e-05 -8.9095271e-06 -4.4903234e-06 -330.23515 0 532758 -330.23515 -330.23515 3.4477154e-08 -1.5464792e-06 7.9694765e-07 8.5296302e-07 -330.23515 0 Loop time of 0.803466 on 1 procs for 1059 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.228193607 -330.235152256 -330.235152256 Force two-norm initial, final = 1.29177 2.67279e-09 Force max component initial, final = 1.24024 1.91712e-09 Final line search alpha, max atom move = 1 1.91712e-09 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66974 | 0.66974 | 0.66974 | 0.0 | 83.36 Neigh | 0.031737 | 0.031737 | 0.031737 | 0.0 | 3.95 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 3.15 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.12 Other | | 0.07548 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532758 -330.15769 -330.15769 366.10727 -38.924217 58.982398 1078.2636 -330.15769 0 532800 -330.16522 -330.16522 -33.700983 -64.606083 32.039739 -68.536604 -330.16522 0 532900 -330.16546 -330.16546 -0.99306595 5.0447105 -4.3642355 -3.6596729 -330.16546 0 533000 -330.16547 -330.16547 -0.69143089 0.47080128 -0.95635556 -1.5887384 -330.16547 0 533100 -330.16547 -330.16547 -0.084568637 -0.16692942 -0.071789244 -0.014987248 -330.16547 0 533200 -330.16547 -330.16547 -0.0044580589 -0.0055252805 -0.02816824 0.020319344 -330.16547 0 533300 -330.16547 -330.16547 -6.9308634e-06 -2.7016136e-05 -1.4787647e-05 2.1011193e-05 -330.16547 0 533344 -330.16547 -330.16547 5.5714586e-06 6.5207546e-06 5.5169394e-06 4.6766818e-06 -330.16547 0 Loop time of 0.461663 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.157692638 -330.165470443 -330.165470443 Force two-norm initial, final = 1.392 1.77841e-08 Force max component initial, final = 1.33638 8.08592e-09 Final line search alpha, max atom move = 1 8.08592e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37325 | 0.37325 | 0.37325 | 0.0 | 80.85 Neigh | 0.030155 | 0.030155 | 0.030155 | 0.0 | 6.53 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 3.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.0425 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533344 -330.08471 -330.08471 359.42014 -71.616937 63.879156 1085.9982 -330.08471 0 533400 -330.09223 -330.09223 -16.834836 -40.679927 -16.743273 6.9186917 -330.09223 0 533500 -330.09234 -330.09234 0.087961496 0.58593649 -1.9962455 1.6741935 -330.09234 0 533600 -330.09235 -330.09235 -0.64241639 -1.3730534 -0.10763107 -0.4465647 -330.09235 0 533700 -330.09235 -330.09235 -0.026424569 0.71463193 -0.39513219 -0.39877344 -330.09235 0 533800 -330.09235 -330.09235 0.0024405162 0.035156606 -0.0014487676 -0.02638629 -330.09235 0 533900 -330.09235 -330.09235 -0.0022400654 -0.0010863174 -0.002791662 -0.0028422168 -330.09235 0 534000 -330.09235 -330.09235 -5.8544863e-05 -0.00026604438 0.00067691117 -0.00058650137 -330.09235 0 534100 -330.09235 -330.09235 5.1393271e-08 2.3761049e-07 -7.6363151e-08 -7.067526e-09 -330.09235 0 534162 -330.09235 -330.09235 1.2953361e-08 1.2479694e-08 1.8314552e-08 8.0658371e-09 -330.09235 0 Loop time of 0.609297 on 1 procs for 818 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084713609 -330.092345248 -330.092345248 Force two-norm initial, final = 1.40335 4.10971e-11 Force max component initial, final = 1.34631 2.27097e-11 Final line search alpha, max atom move = 1 2.27097e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50452 | 0.50452 | 0.50452 | 0.0 | 82.80 Neigh | 0.028706 | 0.028706 | 0.028706 | 0.0 | 4.71 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 3.15 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.05596 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534162 -330.05544 -330.05544 165.91449 52.199904 -26.081394 471.62495 -330.05544 0 534200 -330.05685 -330.05685 26.660777 15.983512 24.456747 39.542072 -330.05685 0 534300 -330.0569 -330.0569 -2.0099248 -3.893657 -1.0197636 -1.1163536 -330.0569 0 534400 -330.0569 -330.0569 0.064118325 1.2721605 -1.5544207 0.47461512 -330.0569 0 534500 -330.0569 -330.0569 0.51521616 1.1805032 0.48363982 -0.11849457 -330.0569 0 534600 -330.0569 -330.0569 -0.19692518 -0.21991037 -0.41428677 0.043421608 -330.0569 0 534700 -330.0569 -330.0569 -0.051612369 -0.025112133 -0.15198711 0.022262133 -330.0569 0 534800 -330.0569 -330.0569 -0.026489663 -0.022781528 -0.0095883591 -0.047099102 -330.0569 0 534900 -330.0569 -330.0569 3.2010135e-05 -0.00093131082 0.0014862202 -0.000458879 -330.0569 0 535000 -330.0569 -330.0569 6.6975774e-06 -3.20311e-06 1.5647511e-05 7.6483307e-06 -330.0569 0 535100 -330.0569 -330.0569 7.9824772e-10 -1.7753049e-07 -5.3547598e-08 2.3347283e-07 -330.0569 0 535197 -330.0569 -330.0569 2.726004e-08 -8.8979775e-09 3.7052395e-08 5.3625702e-08 -330.0569 0 Loop time of 0.740536 on 1 procs for 1035 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055439599 -330.056904044 -330.056904044 Force two-norm initial, final = 0.611052 8.41372e-11 Force max component initial, final = 0.584826 6.64922e-11 Final line search alpha, max atom move = 1 6.64922e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62285 | 0.62285 | 0.62285 | 0.0 | 84.11 Neigh | 0.0251 | 0.0251 | 0.0251 | 0.0 | 3.39 Comm | 0.022891 | 0.022891 | 0.022891 | 0.0 | 3.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.13 Other | | 0.06855 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535197 -329.97655 -329.97655 359.23036 -65.693259 59.913932 1083.4704 -329.97655 0 535200 -329.97762 -329.97762 518.12249 426.29012 352.13927 775.93806 -329.97762 0 535300 -329.98378 -329.98378 -0.88675213 -2.4563291 -6.6443299 6.4404026 -329.98378 0 535400 -329.98379 -329.98379 0.42271149 0.20983399 0.23574567 0.82255481 -329.98379 0 535500 -329.98379 -329.98379 0.23237498 0.17965012 0.069697051 0.44777777 -329.98379 0 535600 -329.98379 -329.98379 0.0018142538 -0.0071105271 -0.043301467 0.055854756 -329.98379 0 535658 -329.98379 -329.98379 -0.010589627 0.0006498672 -0.0031789069 -0.029239841 -329.98379 0 Loop time of 0.363751 on 1 procs for 461 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 = -329.976548285 -329.98379294 -329.98379294 Force two-norm initial, final = 1.39743 5.37051e-05 Force max component initial, final = 1.3437 3.62562e-05 Final line search alpha, max atom move = 1 3.62562e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29048 | 0.29048 | 0.29048 | 0.0 | 79.86 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 7.71 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 3.29 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.13 Other | | 0.0327 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 535658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535658 -329.91205 -329.91205 331.61173 -56.63963 61.8415 989.63333 -329.91205 0 535700 -329.91775 -329.91775 -19.205363 -13.937003 -23.536469 -20.142619 -329.91775 0 535800 -329.91794 -329.91794 4.6771472 7.7474579 1.8976887 4.3862951 -329.91794 0 535900 -329.91795 -329.91795 0.89959813 1.1519741 1.627492 -0.080671714 -329.91795 0 536000 -329.91795 -329.91795 0.61346963 0.28520232 0.39656016 1.1586464 -329.91795 0 536100 -329.91795 -329.91795 -0.21056489 -0.02915987 -0.4280663 -0.1744685 -329.91795 0 536200 -329.91795 -329.91795 -0.19567832 -0.35349391 -0.13306828 -0.10047278 -329.91795 0 536300 -329.91795 -329.91795 -0.19365339 -0.21757982 -0.098867214 -0.26451314 -329.91795 0 536400 -329.91795 -329.91795 0.0033334022 0.0016589411 0.0013944915 0.0069467739 -329.91795 0 536494 -329.91795 -329.91795 0.00013448676 0.00015794481 0.0013167355 -0.0010712201 -329.91795 0 Loop time of 0.642679 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912050725 -329.917950533 -329.917950533 Force two-norm initial, final = 1.27557 2.98622e-06 Force max component initial, final = 1.22767 1.63385e-06 Final line search alpha, max atom move = 1 1.63385e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52918 | 0.52918 | 0.52918 | 0.0 | 82.34 Neigh | 0.032723 | 0.032723 | 0.032723 | 0.0 | 5.09 Comm | 0.020548 | 0.020548 | 0.020548 | 0.0 | 3.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.12 Other | | 0.05932 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536494 -329.85701 -329.85701 289.22293 -52.625245 57.911596 862.38243 -329.85701 0 536500 -329.85996 -329.85996 115.30527 155.00838 7.5420857 183.36534 -329.85996 0 536600 -329.86139 -329.86139 -1.9990484 -0.13775941 -5.5080236 -0.35136207 -329.86139 0 536700 -329.8614 -329.8614 0.84902266 0.80583113 1.728935 0.012301847 -329.8614 0 536800 -329.8614 -329.8614 0.21137921 0.34578681 -0.13530078 0.42365159 -329.8614 0 536900 -329.8614 -329.8614 0.12688003 0.23727049 0.019193045 0.12417655 -329.8614 0 537000 -329.8614 -329.8614 0.0052842287 -0.0047739177 0.01768316 0.0029434442 -329.8614 0 537100 -329.8614 -329.8614 0.021360077 0.035765033 0.00088469252 0.027430505 -329.8614 0 537200 -329.8614 -329.8614 0.0035748612 0.0036433532 0.0035301425 0.0035510879 -329.8614 0 537300 -329.8614 -329.8614 3.323329e-06 2.7377458e-05 3.8096061e-05 -5.5503531e-05 -329.8614 0 537400 -329.8614 -329.8614 3.7646425e-09 5.1934047e-09 -1.4658105e-10 6.2471037e-09 -329.8614 0 537477 -329.8614 -329.8614 -3.0777137e-09 -6.0818416e-09 -2.9821603e-09 -1.6913929e-10 -329.8614 0 Loop time of 0.731554 on 1 procs for 983 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.857008691 -329.861404897 -329.861404897 Force two-norm initial, final = 1.11126 1.22108e-11 Force max component initial, final = 1.0701 7.54954e-12 Final line search alpha, max atom move = 1 7.54954e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61362 | 0.61362 | 0.61362 | 0.0 | 83.88 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 3.54 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 3.11 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.13 Other | | 0.06822 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537477 -329.81181 -329.81181 235.5733 -53.727034 48.453013 711.99392 -329.81181 0 537500 -329.81455 -329.81455 26.219679 7.4572792 41.761684 29.440075 -329.81455 0 537600 -329.81477 -329.81477 -3.2574134 -2.4955577 -2.6918971 -4.5847853 -329.81477 0 537700 -329.81477 -329.81477 0.0044006522 -0.0057602196 -0.16602542 0.18498759 -329.81477 0 537800 -329.81477 -329.81477 0.00051622481 -0.0038743431 -0.0077245147 0.013147532 -329.81477 0 537841 -329.81477 -329.81477 -0.00025688081 -0.011498626 0.00040026793 0.010327716 -329.81477 0 Loop time of 0.295878 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 = -329.811807288 -329.81476684 -329.81476684 Force two-norm initial, final = 0.917822 1.92497e-05 Force max component initial, final = 0.8837 1.4276e-05 Final line search alpha, max atom move = 1 1.4276e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22811 | 0.22811 | 0.22811 | 0.0 | 77.10 Neigh | 0.031988 | 0.031988 | 0.031988 | 0.0 | 10.81 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 3.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.11 Other | | 0.02535 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537841 -329.77635 -329.77635 182.38653 -42.458276 37.343705 552.27416 -329.77635 0 537900 -329.77808 -329.77808 -10.407843 10.961118 -16.714165 -25.470483 -329.77808 0 538000 -329.77813 -329.77813 -0.17092073 0.14504385 -0.39565659 -0.26214946 -329.77813 0 538100 -329.77813 -329.77813 0.084237657 -0.059372087 0.06397426 0.2481108 -329.77813 0 538200 -329.77813 -329.77813 0.19176659 0.15782299 0.20472752 0.21274925 -329.77813 0 538300 -329.77813 -329.77813 -1.5648437e-05 0.00047201036 -0.00051562809 -3.3275858e-06 -329.77813 0 538400 -329.77813 -329.77813 -2.5515075e-06 -5.9980152e-05 2.8847213e-05 2.3478417e-05 -329.77813 0 538418 -329.77813 -329.77813 -2.7874857e-06 -3.0040859e-06 -3.2469375e-06 -2.1114337e-06 -329.77813 0 Loop time of 0.432311 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776353461 -329.778125587 -329.778125587 Force two-norm initial, final = 0.711713 7.80545e-09 Force max component initial, final = 0.685598 4.03138e-09 Final line search alpha, max atom move = 1 4.03138e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35327 | 0.35327 | 0.35327 | 0.0 | 81.72 Neigh | 0.026083 | 0.026083 | 0.026083 | 0.0 | 6.03 Comm | 0.01373 | 0.01373 | 0.01373 | 0.0 | 3.18 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.12 Other | | 0.03862 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538418 -329.75094 -329.75094 134.44609 -13.77751 26.49883 390.61696 -329.75094 0 538500 -329.75183 -329.75183 -2.7255172 -2.3641328 -3.3193579 -2.4930607 -329.75183 0 538600 -329.75183 -329.75183 0.99226088 1.9940902 1.2762429 -0.2935505 -329.75183 0 538700 -329.75183 -329.75183 0.80507634 0.62423842 1.4115578 0.3794328 -329.75183 0 538800 -329.75183 -329.75183 -0.023593516 -0.10938997 0.1420152 -0.10340577 -329.75183 0 538900 -329.75183 -329.75183 0.0041909224 0.057890764 -0.049929392 0.0046113953 -329.75183 0 539000 -329.75183 -329.75183 0.0094875094 0.020631089 -0.0058311624 0.013662602 -329.75183 0 539100 -329.75183 -329.75183 0.0013478532 0.00086836215 0.00093773295 0.0022374645 -329.75183 0 539200 -329.75183 -329.75183 2.6635151e-08 2.3382727e-06 -2.5679861e-06 3.0961883e-07 -329.75183 0 539300 -329.75183 -329.75183 -3.7142832e-10 6.8720582e-10 3.4984637e-09 -5.2999545e-09 -329.75183 0 539309 -329.75183 -329.75183 -3.4520396e-09 -2.7718402e-09 -5.7492571e-09 -1.8350215e-09 -329.75183 0 Loop time of 0.676326 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 = -329.750940629 -329.751832083 -329.751832083 Force two-norm initial, final = 0.502251 1.33637e-11 Force max component initial, final = 0.484992 7.13916e-12 Final line search alpha, max atom move = 1 7.13916e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56796 | 0.56796 | 0.56796 | 0.0 | 83.98 Neigh | 0.022714 | 0.022714 | 0.022714 | 0.0 | 3.36 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 3.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.0639 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 539309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539309 -329.73629 -329.73629 83.787185 10.749858 15.572756 225.03894 -329.73629 0 539400 -329.7366 -329.7366 0.35741887 0.13200164 0.26547773 0.67477725 -329.7366 0 539500 -329.7366 -329.7366 -0.46264763 -0.79638244 -0.5732168 -0.01834364 -329.7366 0 539600 -329.7366 -329.7366 -0.53748773 -0.31110846 -0.49522131 -0.80613343 -329.7366 0 539700 -329.7366 -329.7366 0.027378541 -0.14231975 0.12652719 0.097928184 -329.7366 0 539800 -329.7366 -329.7366 0.023991547 0.033073833 0.017928475 0.020972334 -329.7366 0 539900 -329.7366 -329.7366 0.00035032914 9.8432494e-05 0.00087439931 7.8155615e-05 -329.7366 0 540000 -329.7366 -329.7366 0.00030588361 0.00025464391 0.00024063934 0.00042236757 -329.7366 0 540100 -329.7366 -329.7366 -2.8454934e-07 -8.4110728e-07 -3.9258541e-07 3.8004468e-07 -329.7366 0 540165 -329.7366 -329.7366 6.3522827e-08 8.8947905e-08 4.3077378e-08 5.8543197e-08 -329.7366 0 Loop time of 0.649128 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.736294707 -329.736600075 -329.736600075 Force two-norm initial, final = 0.289683 1.44249e-10 Force max component initial, final = 0.279442 1.10459e-10 Final line search alpha, max atom move = 1 1.10459e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55447 | 0.55447 | 0.55447 | 0.0 | 85.42 Neigh | 0.011451 | 0.011451 | 0.011451 | 0.0 | 1.76 Comm | 0.01976 | 0.01976 | 0.01976 | 0.0 | 3.04 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.12 Other | | 0.0625 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 540165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540165 -329.73298 -329.73298 20.955683 6.4033834 4.0359202 52.427747 -329.73298 0 540200 -329.73301 -329.73301 0.97488719 4.617114 1.7061532 -3.3986056 -329.73301 0 540300 -329.73301 -329.73301 0.084808061 0.026106393 0.24017291 -0.011855125 -329.73301 0 540400 -329.73301 -329.73301 0.21979179 0.47808749 0.035193399 0.14609449 -329.73301 0 540500 -329.73301 -329.73301 0.13902485 0.01854559 0.14138836 0.25714061 -329.73301 0 540600 -329.73301 -329.73301 0.0060738051 0.0062180253 0.0053668162 0.0066365737 -329.73301 0 540700 -329.73301 -329.73301 2.662922e-05 0.00011698218 0.00011700901 -0.00015410353 -329.73301 0 540800 -329.73301 -329.73301 4.8992867e-07 -4.1387149e-07 5.785227e-07 1.3051348e-06 -329.73301 0 540900 -329.73301 -329.73301 8.2198642e-09 1.9846577e-08 2.2969457e-09 2.5160693e-09 -329.73301 0 540901 -329.73301 -329.73301 -9.1141688e-09 -2.8986487e-09 -1.342587e-08 -1.1017988e-08 -329.73301 0 Loop time of 0.524734 on 1 procs for 736 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.73298329 -329.733012611 -329.733012611 Force two-norm initial, final = 0.0694291 2.5675e-11 Force max component initial, final = 0.0651071 1.66732e-11 Final line search alpha, max atom move = 1 1.66732e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44963 | 0.44963 | 0.44963 | 0.0 | 85.69 Neigh | 0.0081999 | 0.0081999 | 0.0081999 | 0.0 | 1.56 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.13 Other | | 0.04957 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 540901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540901 -329.74106 -329.74106 -45.315278 -9.8827966 -7.4364922 -118.62655 -329.74106 0 541000 -329.74116 -329.74116 0.74919442 0.28259877 2.1079125 -0.14292802 -329.74116 0 541100 -329.74116 -329.74116 1.1209074 2.302487 0.70676993 0.35346544 -329.74116 0 541200 -329.74116 -329.74116 0.53520903 1.0161121 0.31655805 0.27295693 -329.74116 0 541300 -329.74116 -329.74116 0.0031529758 0.013722693 -0.0005017543 -0.0037620109 -329.74116 0 541400 -329.74116 -329.74116 0.0030383243 0.0073425016 0.0012844289 0.00048804241 -329.74116 0 541439 -329.74116 -329.74116 -0.00026815194 0.00013815719 -0.00045626433 -0.00048634866 -329.74116 0 Loop time of 0.423373 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741060327 -329.741163301 -329.741163301 Force two-norm initial, final = 0.154011 2.32187e-06 Force max component initial, final = 0.147318 6.03981e-07 Final line search alpha, max atom move = 1 6.03981e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35764 | 0.35764 | 0.35764 | 0.0 | 84.47 Neigh | 0.0115 | 0.0115 | 0.0115 | 0.0 | 2.72 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 3.05 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.13 Other | | 0.04068 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 541439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541439 -329.76013 -329.76013 -98.807966 -2.5759113 -17.785834 -276.06215 -329.76013 0 541500 -329.76062 -329.76062 0.8331887 4.2751563 -0.5671292 -1.208461 -329.76062 0 541600 -329.76062 -329.76062 2.677039 1.8026703 2.6869331 3.5415134 -329.76062 0 541700 -329.76062 -329.76062 2.2569217 3.3697542 2.462431 0.93857996 -329.76062 0 541800 -329.76063 -329.76063 0.73972395 0.87716725 0.94684083 0.39516378 -329.76063 0 541900 -329.76063 -329.76063 -0.093485607 -0.16574638 0.014079877 -0.12879032 -329.76063 0 542000 -329.76063 -329.76063 -0.1234542 -0.36930143 -0.13068275 0.12962157 -329.76063 0 542100 -329.76063 -329.76063 -0.35821549 -0.41489106 -0.38710053 -0.27265488 -329.76063 0 542200 -329.76063 -329.76063 0.00047341841 0.0041903392 -0.004972904 0.00220282 -329.76063 0 542300 -329.76063 -329.76063 0.00074016408 0.00076785251 0.00069022269 0.00076241705 -329.76063 0 542369 -329.76063 -329.76063 -1.5084189e-05 5.1891494e-06 -2.60606e-05 -2.4381115e-05 -329.76063 0 Loop time of 0.692068 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 = -329.760133112 -329.760626679 -329.760626679 Force two-norm initial, final = 0.355485 1.26424e-07 Force max component initial, final = 0.342819 3.23594e-08 Final line search alpha, max atom move = 1 3.23594e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58654 | 0.58654 | 0.58654 | 0.0 | 84.75 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.72 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 3.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06471 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 542369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542369 -329.78949 -329.78949 -141.16928 24.407768 -27.040727 -420.87489 -329.78949 0 542400 -329.79058 -329.79058 52.0469 45.615403 40.254032 70.271267 -329.79058 0 542500 -329.79063 -329.79063 -5.6382465 -4.6548393 -4.9847446 -7.2751556 -329.79063 0 542600 -329.79063 -329.79063 -0.070193927 -0.24297988 0.015897351 0.016500752 -329.79063 0 542700 -329.79063 -329.79063 -0.26995946 -0.14370023 -0.47307084 -0.19310731 -329.79063 0 542758 -329.79063 -329.79063 0.014377478 0.024153307 0.020928912 -0.001949786 -329.79063 0 Loop time of 0.328195 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789485521 -329.790632281 -329.790632281 Force two-norm initial, final = 0.542332 6.00232e-05 Force max component initial, final = 0.522603 2.9986e-05 Final line search alpha, max atom move = 1 2.9986e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26329 | 0.26329 | 0.26329 | 0.0 | 80.22 Neigh | 0.024163 | 0.024163 | 0.024163 | 0.0 | 7.36 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 3.23 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.11 Other | | 0.0297 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 542758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542758 -329.82857 -329.82857 -185.22364 42.27483 -36.07482 -561.87092 -329.82857 0 542800 -329.83057 -329.83057 13.610266 6.8480106 11.938934 22.043854 -329.83057 0 542900 -329.83064 -329.83064 0.70568705 0.70008705 3.0213803 -1.6044062 -329.83064 0 543000 -329.83064 -329.83064 -0.65315896 -0.97555731 -0.88283087 -0.10108871 -329.83064 0 543100 -329.83064 -329.83064 -0.31800495 -0.22549294 -0.32139367 -0.40712823 -329.83064 0 543200 -329.83064 -329.83064 -0.0014476135 0.0014451462 0.0034515553 -0.009239542 -329.83064 0 543287 -329.83064 -329.83064 2.4338627e-05 -0.00047574884 0.00035788095 0.00019088377 -329.83064 0 Loop time of 0.432856 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.82856878 -329.830642384 -329.830642384 Force two-norm initial, final = 0.724416 8.29859e-07 Force max component initial, final = 0.69759 5.90516e-07 Final line search alpha, max atom move = 1 5.90516e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34915 | 0.34915 | 0.34915 | 0.0 | 80.66 Neigh | 0.02917 | 0.02917 | 0.02917 | 0.0 | 6.74 Comm | 0.013955 | 0.013955 | 0.013955 | 0.0 | 3.22 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.03991 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543287 -329.87743 -329.87743 -235.3622 40.320001 -45.046936 -701.35968 -329.87743 0 543300 -329.88034 -329.88034 -136.46463 -96.879213 -57.592929 -254.92175 -329.88034 0 543400 -329.88071 -329.88071 -1.094479 1.405906 -2.7620056 -1.9273374 -329.88071 0 543500 -329.88072 -329.88072 -1.4293947 -1.0230814 -0.34703054 -2.9180721 -329.88072 0 543600 -329.88072 -329.88072 -0.33243955 -0.2758155 -0.18161192 -0.53989124 -329.88072 0 543700 -329.88072 -329.88072 -0.0034983419 0.039431151 -0.04287358 -0.0070525967 -329.88072 0 543800 -329.88072 -329.88072 -9.3267096e-05 -0.0010058097 -0.00074477381 0.0014707823 -329.88072 0 543900 -329.88072 -329.88072 -1.8907959e-06 5.6636896e-06 -2.9041627e-06 -8.4319145e-06 -329.88072 0 544000 -329.88072 -329.88072 9.0204347e-08 -1.9084612e-06 -1.8143797e-06 3.9934539e-06 -329.88072 0 544100 -329.88072 -329.88072 5.8981504e-08 7.5077541e-08 4.9022259e-08 5.2844713e-08 -329.88072 0 Loop time of 0.631013 on 1 procs for 813 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877426076 -329.880720422 -329.880720422 Force two-norm initial, final = 0.902852 1.32542e-10 Force max component initial, final = 0.870625 9.31668e-11 Final line search alpha, max atom move = 1 9.31668e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52703 | 0.52703 | 0.52703 | 0.0 | 83.52 Neigh | 0.024815 | 0.024815 | 0.024815 | 0.0 | 3.93 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.12 Other | | 0.05887 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 544100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544100 -329.9364 -329.9364 -282.65174 33.301189 -51.594048 -829.66236 -329.9364 0 544200 -329.94111 -329.94111 6.7304848 2.7643054 10.035411 7.3917376 -329.94111 0 544300 -329.94112 -329.94112 -0.055160177 -1.5963371 -1.252488 2.6833446 -329.94112 0 544400 -329.94112 -329.94112 -0.058316614 0.014155978 -0.10995888 -0.079146938 -329.94112 0 544407 -329.94112 -329.94112 0.036760545 0.088123497 0.010087661 0.012070478 -329.94112 0 Loop time of 0.246399 on 1 procs for 307 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.936401191 -329.941121107 -329.941121107 Force two-norm initial, final = 1.06674 0.000121734 Force max component initial, final = 1.02967 0.000109325 Final line search alpha, max atom move = 1 0.000109325 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19056 | 0.19056 | 0.19056 | 0.0 | 77.34 Neigh | 0.026384 | 0.026384 | 0.026384 | 0.0 | 10.71 Comm | 0.0082378 | 0.0082378 | 0.0082378 | 0.0 | 3.34 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.04 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.11 Other | | 0.02085 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544407 -330.00509 -330.00509 -314.1304 38.32649 -52.810974 -927.9067 -330.00509 0 544500 -330.01113 -330.01113 -5.0012974 -1.7784277 -1.1422455 -12.083219 -330.01113 0 544600 -330.01118 -330.01118 0.19135282 0.30988439 -0.22539094 0.48956499 -330.01118 0 544700 -330.01118 -330.01118 0.16537954 0.35279814 0.20345127 -0.060110793 -330.01118 0 544800 -330.01118 -330.01118 0.061405294 -0.46507158 0.19780861 0.45147885 -330.01118 0 544900 -330.01118 -330.01118 0.0053159649 0.0063889192 0.082816193 -0.073257218 -330.01118 0 545000 -330.01118 -330.01118 0.00075876458 0.00049702218 0.0009046649 0.00087460665 -330.01118 0 545100 -330.01118 -330.01118 6.0073481e-07 -3.9772814e-06 2.6445171e-06 3.1349687e-06 -330.01118 0 545200 -330.01118 -330.01118 1.5198796e-09 -7.2042334e-10 -1.4372648e-08 1.965271e-08 -330.01118 0 545300 -330.01118 -330.01118 1.5214629e-08 2.0454021e-08 1.1975971e-08 1.3213896e-08 -330.01118 0 545321 -330.01118 -330.01118 8.2191579e-10 4.0433817e-10 1.2327562e-09 8.2865298e-10 -330.01118 0 Loop time of 0.711236 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005087642 -330.011183681 -330.011183681 Force two-norm initial, final = 1.19305 4.83499e-12 Force max component initial, final = 1.15129 1.6788e-12 Final line search alpha, max atom move = 1 1.6788e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57525 | 0.57525 | 0.57525 | 0.0 | 80.88 Neigh | 0.048762 | 0.048762 | 0.048762 | 0.0 | 6.86 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 3.18 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.06365 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 125 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545321 -330.08121 -330.08121 -326.80421 49.421257 -50.119248 -979.71464 -330.08121 0 545400 -330.08831 -330.08831 9.6314872 -9.4230788 33.336327 4.9812133 -330.08831 0 545500 -330.08834 -330.08834 -1.0332974 -1.6841144 2.0763926 -3.4921704 -330.08834 0 545600 -330.08834 -330.08834 0.35661538 0.64425536 0.27437624 0.15121455 -330.08834 0 545700 -330.08834 -330.08834 0.31768231 0.28945307 0.33323514 0.33035872 -330.08834 0 545800 -330.08834 -330.08834 -0.0042108621 0.079456142 0.11093107 -0.20301979 -330.08834 0 545900 -330.08834 -330.08834 -0.00067205393 0.001655595 -0.0024000458 -0.001271711 -330.08834 0 546000 -330.08834 -330.08834 -8.9347045e-05 -0.00011738623 -5.4078917e-05 -9.6575988e-05 -330.08834 0 546100 -330.08834 -330.08834 -3.4894363e-10 5.946863e-09 5.3682734e-09 -1.2361967e-08 -330.08834 0 546188 -330.08834 -330.08834 -4.1496044e-10 8.6502043e-09 4.8345058e-09 -1.4729591e-08 -330.08834 0 Loop time of 0.666066 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.081210755 -330.088337776 -330.088337776 Force two-norm initial, final = 1.26109 2.42919e-11 Force max component initial, final = 1.21523 1.82742e-11 Final line search alpha, max atom move = 1 1.82742e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54727 | 0.54727 | 0.54727 | 0.0 | 82.17 Neigh | 0.036805 | 0.036805 | 0.036805 | 0.0 | 5.53 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 3.11 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.06032 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546188 -330.16041 -330.16041 -326.75445 46.946982 -47.401144 -979.8092 -330.16041 0 546200 -330.16689 -330.16689 265.75757 78.019554 580.51307 138.74008 -330.16689 0 546300 -330.168 -330.168 9.2587799 20.971155 -3.3884351 10.19362 -330.168 0 546400 -330.16802 -330.16802 1.4362436 3.4585602 0.29407419 0.55609628 -330.16802 0 546500 -330.16802 -330.16802 0.1407271 0.26713939 0.12733142 0.027710485 -330.16802 0 546600 -330.16802 -330.16802 -0.0009380294 -0.0008142569 -0.0029825888 0.00098275746 -330.16802 0 546700 -330.16802 -330.16802 -3.1373745e-05 -3.9895471e-05 -3.4679533e-05 -1.9546233e-05 -330.16802 0 546800 -330.16802 -330.16802 -1.5307846e-07 1.2551535e-06 -2.7099816e-06 9.955927e-07 -330.16802 0 546896 -330.16802 -330.16802 3.4111327e-08 2.9482924e-08 2.7223866e-08 4.5627191e-08 -330.16802 0 Loop time of 0.581157 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.160407157 -330.168015856 -330.168015856 Force two-norm initial, final = 1.26308 9.27425e-11 Force max component initial, final = 1.21499 5.65923e-11 Final line search alpha, max atom move = 1 5.65923e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 80.70 Neigh | 0.040102 | 0.040102 | 0.040102 | 0.0 | 6.90 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 3.18 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.11 Other | | 0.05273 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546896 -330.23676 -330.23676 -317.2076 20.774427 -45.599153 -926.79807 -330.23676 0 546900 -330.23911 -330.23911 -896.82183 -1475.2168 -1087.3532 -127.8955 -330.23911 0 547000 -330.2441 -330.2441 9.6072124 19.011552 -0.004424039 9.8145095 -330.2441 0 547100 -330.24413 -330.24413 3.6080305 3.6630699 2.2439723 4.9170491 -330.24413 0 547200 -330.24413 -330.24413 0.039101357 -0.26748632 -0.16946733 0.55425772 -330.24413 0 547300 -330.24413 -330.24413 -0.10109883 0.49264977 0.037762764 -0.83370904 -330.24413 0 547355 -330.24413 -330.24413 -0.0012213873 -0.0082843179 0.0049349754 -0.00031481929 -330.24413 0 Loop time of 0.372639 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.236755216 -330.244125902 -330.244125902 Force two-norm initial, final = 1.19606 3.2639e-05 Force max component initial, final = 1.14893 1.02645e-05 Final line search alpha, max atom move = 1 1.02645e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28882 | 0.28882 | 0.28882 | 0.0 | 77.51 Neigh | 0.039322 | 0.039322 | 0.039322 | 0.0 | 10.55 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 3.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.11 Other | | 0.03167 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547355 -330.30332 -330.30332 -290.69889 -23.036725 -41.089154 -807.9708 -330.30332 0 547400 -330.30931 -330.30931 0.5961409 6.4380887 2.9959539 -7.6456199 -330.30931 0 547500 -330.30949 -330.30949 -1.2375084 1.9858677 1.7082367 -7.4066296 -330.30949 0 547600 -330.30949 -330.30949 -0.47311831 -2.0700923 2.3157262 -1.6649889 -330.30949 0 547700 -330.30949 -330.30949 0.4987656 0.17894891 0.95403209 0.36331578 -330.30949 0 547800 -330.30949 -330.30949 -0.027327325 0.048268075 -0.12729852 -0.0029515339 -330.30949 0 547900 -330.30949 -330.30949 -0.036696911 0.035610693 -0.085893749 -0.059807678 -330.30949 0 548000 -330.30949 -330.30949 -0.022195539 0.05245673 -0.055785228 -0.063258121 -330.30949 0 548100 -330.30949 -330.30949 -4.7666128e-05 0.00042275575 5.1161159e-05 -0.00061691529 -330.30949 0 548200 -330.30949 -330.30949 -6.9112549e-06 -1.8792506e-06 -2.8850747e-06 -1.5969439e-05 -330.30949 0 548300 -330.30949 -330.30949 2.57904e-07 3.2627065e-07 2.2036402e-07 2.2707733e-07 -330.30949 0 548400 -330.30949 -330.30949 -1.8518651e-08 -1.6598815e-08 -1.4467229e-08 -2.4489909e-08 -330.30949 0 548413 -330.30949 -330.30949 2.5002492e-10 -1.2420779e-09 1.352896e-09 6.3925664e-10 -330.30949 0 Loop time of 0.83445 on 1 procs for 1058 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.30332386 -330.30949066 -330.30949066 Force two-norm initial, final = 1.0447 3.46648e-12 Force max component initial, final = 1.00135 1.67629e-12 Final line search alpha, max atom move = 1 1.67629e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68551 | 0.68551 | 0.68551 | 0.0 | 82.15 Neigh | 0.045214 | 0.045214 | 0.045214 | 0.0 | 5.42 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 3.16 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.12 Other | | 0.07614 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548413 -330.35271 -330.35271 -228.02311 -64.661895 -26.883205 -592.52423 -330.35271 0 548500 -330.35648 -330.35648 30.782328 18.025201 23.287743 51.03404 -330.35648 0 548600 -330.35651 -330.35651 -0.75026632 -2.5928155 -0.85295157 1.1949681 -330.35651 0 548700 -330.35651 -330.35651 0.52756891 2.5334962 0.67439411 -1.6251836 -330.35651 0 548800 -330.35651 -330.35651 0.16461241 0.13879629 0.19615457 0.15888638 -330.35651 0 548900 -330.35651 -330.35651 0.36460572 0.27339895 0.53284119 0.28757702 -330.35651 0 549000 -330.35651 -330.35651 0.0452026 0.06669378 0.075683435 -0.0067694138 -330.35651 0 549100 -330.35651 -330.35651 0.014300837 0.0087194838 0.03130088 0.0028821474 -330.35651 0 549200 -330.35651 -330.35651 2.0611712e-06 -1.8105368e-05 1.1051686e-05 1.3237196e-05 -330.35651 0 549258 -330.35651 -330.35651 -4.2505939e-06 -5.5638285e-06 -1.4768816e-06 -5.7110716e-06 -330.35651 0 Loop time of 0.705997 on 1 procs for 845 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352705238 -330.35651262 -330.35651262 Force two-norm initial, final = 0.771335 1.07534e-08 Force max component initial, final = 0.734155 7.0773e-09 Final line search alpha, max atom move = 1 7.0773e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57543 | 0.57543 | 0.57543 | 0.0 | 81.51 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 5.96 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 3.19 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.12 Other | | 0.06497 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549258 -330.37847 -330.37847 -109.95799 -77.364291 5.1001843 -257.60987 -330.37847 0 549300 -330.37937 -330.37937 -13.346495 25.479115 -47.309211 -18.209388 -330.37937 0 549400 -330.37941 -330.37941 1.0040909 -3.8486223 1.5252079 5.3356871 -330.37941 0 549500 -330.37941 -330.37941 -0.67825862 -2.069619 -0.55178208 0.58662521 -330.37941 0 549600 -330.37941 -330.37941 -0.26271831 -0.40669933 -0.15014035 -0.23131527 -330.37941 0 549700 -330.37941 -330.37941 0.068548743 0.075919362 0.079553526 0.050173342 -330.37941 0 549800 -330.37941 -330.37941 -0.0037324294 0.0079646094 -0.0090928741 -0.010069023 -330.37941 0 549870 -330.37941 -330.37941 -3.5940577e-05 -0.00022936019 -6.1265575e-05 0.00018280404 -330.37941 0 Loop time of 0.510261 on 1 procs for 612 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37846606 -330.379414672 -330.379414672 Force two-norm initial, final = 0.349856 1.11505e-06 Force max component initial, final = 0.319116 2.84088e-07 Final line search alpha, max atom move = 1 2.84088e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4098 | 0.4098 | 0.4098 | 0.0 | 80.31 Neigh | 0.037587 | 0.037587 | 0.037587 | 0.0 | 7.37 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 3.22 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.11 Other | | 0.04575 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549870 -330.37628 -330.37628 77.122775 -53.713897 67.213218 217.869 -330.37628 0 549900 -330.37678 -330.37678 -2.3951052 1.1931526 -2.90871 -5.4697581 -330.37678 0 550000 -330.37681 -330.37681 -1.6386655 -2.1652925 -1.3595541 -1.3911498 -330.37681 0 550100 -330.37681 -330.37681 0.27554922 0.30096395 0.37852671 0.147157 -330.37681 0 550200 -330.37681 -330.37681 0.42061215 0.33685728 -0.12525671 1.0502359 -330.37681 0 550300 -330.37682 -330.37682 2.0284203 1.2803815 2.1810372 2.6238423 -330.37682 0 550400 -330.37682 -330.37682 -0.055676627 -0.096936418 0.0075969149 -0.077690378 -330.37682 0 550500 -330.37682 -330.37682 0.0019229476 0.0014128761 0.002498822 0.0018571448 -330.37682 0 550600 -330.37682 -330.37682 -8.0258018e-06 -1.6733433e-05 -1.9998487e-05 1.2654515e-05 -330.37682 0 Loop time of 0.532816 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376280241 -330.376815075 -330.376815075 Force two-norm initial, final = 0.303745 3.70182e-08 Force max component initial, final = 0.269856 2.47703e-08 Final line search alpha, max atom move = 1 2.47703e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4533 | 0.4533 | 0.4533 | 0.0 | 85.08 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 2.54 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 3.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.13 Other | | 0.04918 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 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 : 550600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550600 -330.34818 -330.34818 210.77027 -62.718859 121.17162 573.85805 -330.34818 0 550700 -330.35076 -330.35076 -0.19718815 0.51675473 -2.6493475 1.5410283 -330.35076 0 550800 -330.35076 -330.35076 -0.2543067 -0.85093232 -0.048631401 0.13664361 -330.35076 0 550900 -330.35076 -330.35076 0.35151967 -0.43024261 1.5518813 -0.067079625 -330.35076 0 551000 -330.35076 -330.35076 -0.0017681279 0.058424244 0.068154115 -0.13188274 -330.35076 0 551100 -330.35076 -330.35076 0.00052091341 -0.00046049284 0.00055615973 0.0014670733 -330.35076 0 551200 -330.35076 -330.35076 2.5210243e-06 -5.5050056e-06 1.1162e-05 1.9060782e-06 -330.35076 0 551300 -330.35076 -330.35076 3.507606e-07 -1.3161778e-07 -6.4798604e-07 1.8318856e-06 -330.35076 0 551386 -330.35076 -330.35076 1.2409127e-10 -5.7129293e-10 4.5839538e-09 -3.6403871e-09 -330.35076 0 Loop time of 0.583688 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348184225 -330.350764819 -330.350764819 Force two-norm initial, final = 0.759658 1.76517e-11 Force max component initial, final = 0.710833 5.67846e-12 Final line search alpha, max atom move = 1 5.67846e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48804 | 0.48804 | 0.48804 | 0.0 | 83.61 Neigh | 0.023968 | 0.023968 | 0.023968 | 0.0 | 4.11 Comm | 0.018021 | 0.018021 | 0.018021 | 0.0 | 3.09 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.05279 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 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 : 551386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551386 -330.30307 -330.30307 267.88142 -92.747692 146.87602 749.51592 -330.30307 0 551400 -330.30676 -330.30676 -10.882952 -14.171782 -32.574322 14.097247 -330.30676 0 551500 -330.30721 -330.30721 -6.9364697 -14.824946 0.097318864 -6.0817821 -330.30721 0 551600 -330.30722 -330.30722 0.80897062 -2.3396085 2.1554885 2.6110319 -330.30722 0 551700 -330.30722 -330.30722 0.33446086 -0.045242852 0.8646171 0.18400834 -330.30722 0 551800 -330.30722 -330.30722 0.013772633 0.018107565 0.02180619 0.0014041444 -330.30722 0 551900 -330.30722 -330.30722 -0.0081246986 -0.0029117867 -0.01862921 -0.0028330995 -330.30722 0 551936 -330.30722 -330.30722 -0.0020387638 -0.0030637979 0.0003310322 -0.0033835258 -330.30722 0 Loop time of 0.436784 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303074413 -330.307219437 -330.307219437 Force two-norm initial, final = 0.990981 6.28781e-06 Force max component initial, final = 0.928556 4.19099e-06 Final line search alpha, max atom move = 1 4.19099e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34733 | 0.34733 | 0.34733 | 0.0 | 79.52 Neigh | 0.035588 | 0.035588 | 0.035588 | 0.0 | 8.15 Comm | 0.014361 | 0.014361 | 0.014361 | 0.0 | 3.29 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.10 Other | | 0.03893 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551936 -330.24855 -330.24855 285.25941 -116.41761 153.68619 818.50966 -330.24855 0 552000 -330.25322 -330.25322 -1.0467352 -4.1939471 -0.6390623 1.6928038 -330.25322 0 552100 -330.2533 -330.2533 -0.31890867 1.4400261 -2.4659047 0.069152559 -330.2533 0 552200 -330.25331 -330.25331 -0.52244611 0.3123667 -1.2559961 -0.62370895 -330.25331 0 552300 -330.25331 -330.25331 -0.34679327 -0.58190887 -0.23698905 -0.22148188 -330.25331 0 552400 -330.25331 -330.25331 0.020232275 0.009474911 0.069006506 -0.017784592 -330.25331 0 552500 -330.25331 -330.25331 0.0066603445 0.046201673 -0.012759115 -0.013461524 -330.25331 0 552569 -330.25331 -330.25331 0.0061340436 0.037047126 -0.0066352163 -0.012009779 -330.25331 0 Loop time of 0.503851 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.248546998 -330.253306107 -330.253306107 Force two-norm initial, final = 1.08282 5.84873e-05 Force max component initial, final = 1.01421 4.59268e-05 Final line search alpha, max atom move = 1 4.59268e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40975 | 0.40975 | 0.40975 | 0.0 | 81.32 Neigh | 0.03218 | 0.03218 | 0.03218 | 0.0 | 6.39 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 3.14 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.04539 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552569 -330.1908 -330.1908 280.90521 -123.03518 148.58798 817.16281 -330.1908 0 552600 -330.1952 -330.1952 13.516142 5.6630478 5.8963856 28.988994 -330.1952 0 552700 -330.19539 -330.19539 10.787418 8.2508747 18.491413 5.6199674 -330.19539 0 552800 -330.19541 -330.19541 0.018182862 -0.98665463 0.64282524 0.39837797 -330.19541 0 552900 -330.19541 -330.19541 -0.056789264 -0.025125337 -0.02790934 -0.11733312 -330.19541 0 553000 -330.19541 -330.19541 0.023134111 0.025140628 0.032563531 0.011698175 -330.19541 0 553073 -330.19541 -330.19541 -0.0015858922 -0.0019872929 -0.0010661455 -0.0017042383 -330.19541 0 Loop time of 0.394724 on 1 procs for 504 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 = -330.190803857 -330.195405543 -330.195405543 Force two-norm initial, final = 1.08061 3.76576e-06 Force max component initial, final = 1.01274 2.46403e-06 Final line search alpha, max atom move = 1 2.46403e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31383 | 0.31383 | 0.31383 | 0.0 | 79.51 Neigh | 0.033337 | 0.033337 | 0.033337 | 0.0 | 8.45 Comm | 0.012767 | 0.012767 | 0.012767 | 0.0 | 3.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.12 Other | | 0.03424 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553073 -330.13478 -330.13478 264.80082 -108.86933 136.91081 766.36099 -330.13478 0 553100 -330.13852 -330.13852 -30.745299 -72.846121 -2.9628253 -16.42695 -330.13852 0 553200 -330.13873 -330.13873 -5.1042281 -2.3409088 -7.2224282 -5.7493472 -330.13873 0 553300 -330.13873 -330.13873 0.6197941 1.1987324 0.15480301 0.50584691 -330.13873 0 553400 -330.13873 -330.13873 0.16517295 -0.099364086 0.29700723 0.29787572 -330.13873 0 553500 -330.13873 -330.13873 -0.0089177868 -0.023935039 -0.0232151 0.020396779 -330.13873 0 553600 -330.13873 -330.13873 -0.002503152 -0.004274744 -0.00051334786 -0.0027213641 -330.13873 0 553644 -330.13873 -330.13873 -0.00012052783 -0.00010938753 -0.00012980019 -0.00012239576 -330.13873 0 Loop time of 0.438737 on 1 procs for 571 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.134778119 -330.138730136 -330.138730136 Force two-norm initial, final = 1.0112 2.8931e-07 Force max component initial, final = 0.949964 1.60919e-07 Final line search alpha, max atom move = 1 1.60919e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35795 | 0.35795 | 0.35795 | 0.0 | 81.59 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 6.06 Comm | 0.014122 | 0.014122 | 0.014122 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.12 Other | | 0.03943 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553644 -330.08427 -330.08427 240.12223 -79.633505 120.83932 679.16087 -330.08427 0 553700 -330.08727 -330.08727 33.322439 24.302966 19.233972 56.430379 -330.08727 0 553800 -330.08732 -330.08732 -0.31436947 -0.68155774 -0.62307748 0.36152681 -330.08732 0 553900 -330.08732 -330.08732 -1.370121 -1.1053016 -1.9055376 -1.0995237 -330.08732 0 554000 -330.08732 -330.08732 0.8064335 1.5738035 -1.3437002 2.1891971 -330.08732 0 554100 -330.08732 -330.08732 0.00047059462 -0.01783446 0.019280929 -3.4684587e-05 -330.08732 0 554200 -330.08732 -330.08732 -0.00013643509 -0.00063677367 0.00031686278 -8.9394393e-05 -330.08732 0 554300 -330.08732 -330.08732 -1.8438891e-06 -1.1333508e-06 -2.0425303e-06 -2.3557861e-06 -330.08732 0 554400 -330.08732 -330.08732 9.8109258e-09 1.7266365e-08 4.1428191e-09 8.0235938e-09 -330.08732 0 554500 -330.08732 -330.08732 -1.0849433e-10 2.7449151e-09 -1.4526581e-09 -1.61774e-09 -330.08732 0 554584 -330.08732 -330.08732 -2.1336768e-09 -4.9139698e-09 6.3956193e-10 -2.1266224e-09 -330.08732 0 Loop time of 0.748036 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 = -330.084271971 -330.087323883 -330.087323883 Force two-norm initial, final = 0.892976 7.98866e-12 Force max component initial, final = 0.842033 6.0944e-12 Final line search alpha, max atom move = 1 6.0944e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61357 | 0.61357 | 0.61357 | 0.0 | 82.02 Neigh | 0.040125 | 0.040125 | 0.040125 | 0.0 | 5.36 Comm | 0.023625 | 0.023625 | 0.023625 | 0.0 | 3.16 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.12 Other | | 0.06961 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554584 -330.04189 -330.04189 204.42678 -50.462321 99.486463 564.2562 -330.04189 0 554600 -330.04379 -330.04379 139.67092 201.40503 46.404066 171.20366 -330.04379 0 554700 -330.04397 -330.04397 0.69012848 -1.6077753 0.78380224 2.8943585 -330.04397 0 554800 -330.04398 -330.04398 3.2183007 3.466035 2.181846 4.0070212 -330.04398 0 554900 -330.04398 -330.04398 -0.12457183 0.25537537 -0.50207123 -0.12701963 -330.04398 0 555000 -330.04398 -330.04398 -0.0059076057 -0.0060839498 -0.0060230256 -0.0056158417 -330.04398 0 555100 -330.04398 -330.04398 3.4886316e-05 8.7225043e-05 -8.6335691e-05 0.0001037696 -330.04398 0 555200 -330.04398 -330.04398 9.0879817e-08 2.0620096e-07 3.2794203e-07 -2.6150354e-07 -330.04398 0 555300 -330.04398 -330.04398 -1.9326021e-08 -1.661487e-08 -2.1292779e-08 -2.0070413e-08 -330.04398 0 555322 -330.04398 -330.04398 -2.1902446e-09 -1.0479091e-11 -5.7481925e-09 -8.1206239e-10 -330.04398 0 Loop time of 0.570145 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041892716 -330.043975901 -330.043975901 Force two-norm initial, final = 0.739368 8.16572e-12 Force max component initial, final = 0.699699 7.12897e-12 Final line search alpha, max atom move = 1 7.12897e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4755 | 0.4755 | 0.4755 | 0.0 | 83.40 Neigh | 0.022378 | 0.022378 | 0.022378 | 0.0 | 3.92 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 3.09 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05378 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555322 -330.0091 -330.0091 159.66925 -25.840845 73.629395 431.21919 -330.0091 0 555400 -330.01029 -330.01029 -3.8798296 -7.8665924 -0.78587781 -2.9870186 -330.01029 0 555500 -330.0103 -330.0103 -0.067646256 0.0098661313 0.42813556 -0.64094046 -330.0103 0 555600 -330.0103 -330.0103 -0.010117391 -0.032277978 0.52415747 -0.52223167 -330.0103 0 555700 -330.0103 -330.0103 -0.0023657271 0.021190936 0.0092566303 -0.037544747 -330.0103 0 555790 -330.0103 -330.0103 -0.0012177249 0.0013990838 -0.0023818064 -0.0026704519 -330.0103 0 Loop time of 0.351752 on 1 procs for 468 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 = -330.009095357 -330.010302553 -330.010302553 Force two-norm initial, final = 0.563028 5.01808e-06 Force max component initial, final = 0.534814 3.31183e-06 Final line search alpha, max atom move = 1 3.31183e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28453 | 0.28453 | 0.28453 | 0.0 | 80.89 Neigh | 0.024373 | 0.024373 | 0.024373 | 0.0 | 6.93 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 3.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.12 Other | | 0.03103 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555790 -329.98682 -329.98682 111.07935 -2.4739682 46.82326 288.88877 -329.98682 0 555800 -329.98726 -329.98726 -20.265034 -155.96288 16.100257 79.067522 -329.98726 0 555900 -329.98735 -329.98735 -0.4110784 -3.6011578 -0.44661474 2.8145374 -329.98735 0 556000 -329.98736 -329.98736 0.0064453834 -0.022575669 0.059706221 -0.017794402 -329.98736 0 556100 -329.98736 -329.98736 -0.0085678444 -0.0083571611 -0.0093196569 -0.0080267153 -329.98736 0 556200 -329.98736 -329.98736 0.00012961685 0.00011572777 1.4668875e-06 0.0002716559 -329.98736 0 556298 -329.98736 -329.98736 6.3160628e-08 9.6997702e-08 8.3196956e-08 9.2872249e-09 -329.98736 0 Loop time of 0.382951 on 1 procs for 508 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986817443 -329.987355282 -329.987355282 Force two-norm initial, final = 0.37571 1.59728e-10 Force max component initial, final = 0.358337 1.20329e-10 Final line search alpha, max atom move = 1 1.20329e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3181 | 0.3181 | 0.3181 | 0.0 | 83.07 Neigh | 0.016671 | 0.016671 | 0.016671 | 0.0 | 4.35 Comm | 0.012147 | 0.012147 | 0.012147 | 0.0 | 3.17 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03548 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 556298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556298 -329.97586 -329.97586 55.453161 6.753386 20.921605 138.68449 -329.97586 0 556300 -329.97587 -329.97587 -4.00373 3.4500294 3.170214 -18.631433 -329.97587 0 556400 -329.97598 -329.97598 -0.030254179 0.098694205 -0.22498464 0.035527896 -329.97598 0 556500 -329.97599 -329.97599 -0.15905641 -0.24361499 0.31877111 -0.55232533 -329.97599 0 556600 -329.97599 -329.97599 -0.027104318 -0.045800237 0.042749759 -0.078262478 -329.97599 0 556700 -329.97599 -329.97599 -0.0056447421 -0.010262251 -0.0092195744 0.0025475996 -329.97599 0 556800 -329.97599 -329.97599 -0.00010632736 -0.00014820399 -0.00013004768 -4.0730413e-05 -329.97599 0 556900 -329.97599 -329.97599 -4.3743635e-06 -6.324184e-06 -2.8597285e-06 -3.9391781e-06 -329.97599 0 556946 -329.97599 -329.97599 -1.2740091e-08 6.2177046e-09 -4.4044993e-08 -3.9298539e-10 -329.97599 0 Loop time of 0.512448 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975860447 -329.975985842 -329.975985842 Force two-norm initial, final = 0.180041 1.32002e-10 Force max component initial, final = 0.17204 5.46414e-11 Final line search alpha, max atom move = 1 5.46414e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43693 | 0.43693 | 0.43693 | 0.0 | 85.26 Neigh | 0.0087299 | 0.0087299 | 0.0087299 | 0.0 | 1.70 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.05049 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 556946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556946 -329.9766 -329.9766 -8.1376162 -3.0852645 -4.2879148 -17.039669 -329.9766 0 557000 -329.97662 -329.97662 0.06240475 0.15627854 -0.0013289551 0.032264669 -329.97662 0 557100 -329.97662 -329.97662 0.08999367 0.13701162 -0.30598168 0.43895106 -329.97662 0 557200 -329.97662 -329.97662 -0.11921343 -0.10915509 -0.16196487 -0.086520329 -329.97662 0 557300 -329.97662 -329.97662 -0.0011384133 -0.0017850327 -0.0006622005 -0.00096800681 -329.97662 0 557400 -329.97662 -329.97662 9.1697184e-06 8.0338743e-06 9.1079237e-06 1.0367357e-05 -329.97662 0 557500 -329.97662 -329.97662 9.2320158e-07 1.428157e-06 1.9244148e-08 1.3222036e-06 -329.97662 0 557592 -329.97662 -329.97662 4.9475724e-09 1.0835231e-08 -1.7990423e-10 4.1873907e-09 -329.97662 0 Loop time of 0.46753 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976599744 -329.976618041 -329.976618041 Force two-norm initial, final = 0.0289658 1.62675e-11 Force max component initial, final = 0.0211389 1.34418e-11 Final line search alpha, max atom move = 1 1.34418e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40148 | 0.40148 | 0.40148 | 0.0 | 85.87 Neigh | 0.006623 | 0.006623 | 0.006623 | 0.0 | 1.42 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 3.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.12 Other | | 0.04454 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 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 : 557592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557592 -329.98886 -329.98886 -68.641464 -7.5043744 -29.353887 -169.06613 -329.98886 0 557600 -329.98906 -329.98906 -1.290294 3.1544068 -9.1532599 2.1279712 -329.98906 0 557700 -329.9891 -329.9891 0.82232853 -1.9037407 2.5561328 1.8145935 -329.9891 0 557800 -329.9891 -329.9891 -0.22170704 -0.90556404 0.67697496 -0.43653204 -329.9891 0 557900 -329.9891 -329.9891 -0.014708252 0.068296393 -0.042979955 -0.069441193 -329.9891 0 557978 -329.9891 -329.9891 -0.02096141 -0.051269941 -0.022547639 0.01093335 -329.9891 0 Loop time of 0.285618 on 1 procs for 386 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.988861624 -329.989096747 -329.989096747 Force two-norm initial, final = 0.222704 8.09893e-05 Force max component initial, final = 0.209737 6.35998e-05 Final line search alpha, max atom move = 1 6.35998e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2378 | 0.2378 | 0.2378 | 0.0 | 83.26 Neigh | 0.012153 | 0.012153 | 0.012153 | 0.0 | 4.25 Comm | 0.0090067 | 0.0090067 | 0.0090067 | 0.0 | 3.15 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.03 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.12 Other | | 0.02624 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557978 -330.01205 -330.01205 -120.08646 6.6864316 -54.748698 -312.19712 -330.01205 0 558000 -330.01274 -330.01274 47.576838 51.338302 50.226388 41.165822 -330.01274 0 558100 -330.01279 -330.01279 0.73812101 2.1283439 0.9874403 -0.90142116 -330.01279 0 558200 -330.01279 -330.01279 -0.22123676 -0.44195031 -0.66007041 0.43831043 -330.01279 0 558300 -330.01279 -330.01279 -0.025960795 -0.22604575 -0.018107112 0.16627048 -330.01279 0 558400 -330.01279 -330.01279 -0.026689813 -0.021719523 -0.13179186 0.073441943 -330.01279 0 558500 -330.01279 -330.01279 0.0053801657 0.0037920896 -0.00060666997 0.012955077 -330.01279 0 558600 -330.01279 -330.01279 0.00064155524 0.0006914662 0.0028751898 -0.0016419903 -330.01279 0 558700 -330.01279 -330.01279 -6.749837e-05 -0.0022846209 -0.0013380631 0.0034201889 -330.01279 0 558751 -330.01279 -330.01279 -2.1968421e-05 -0.00010461338 7.0317508e-05 -3.1609385e-05 -330.01279 0 Loop time of 0.569184 on 1 procs for 773 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 = -330.012052121 -330.012788353 -330.012788353 Force two-norm initial, final = 0.408949 1.62381e-07 Force max component initial, final = 0.387277 1.29755e-07 Final line search alpha, max atom move = 1 1.29755e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48416 | 0.48416 | 0.48416 | 0.0 | 85.06 Neigh | 0.012495 | 0.012495 | 0.012495 | 0.0 | 2.20 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 3.15 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05374 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 558751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558751 -330.04543 -330.04543 -167.63664 25.365701 -79.965986 -448.30962 -330.04543 0 558800 -330.04686 -330.04686 -1.3077303 21.486071 -25.845704 0.43644222 -330.04686 0 558900 -330.04691 -330.04691 0.39684625 1.0465875 0.7921322 -0.64818094 -330.04691 0 559000 -330.04691 -330.04691 -0.10603564 0.097318889 -0.19705817 -0.21836765 -330.04691 0 559100 -330.04691 -330.04691 0.079179793 0.21264975 -0.059661927 0.084551551 -330.04691 0 559200 -330.04691 -330.04691 -0.025260569 -0.033202487 -0.023038099 -0.019541122 -330.04691 0 559300 -330.04691 -330.04691 -6.9988661e-06 -5.8020128e-05 -3.3927537e-05 7.0951067e-05 -330.04691 0 559331 -330.04691 -330.04691 -0.00010054447 -0.0002252363 -3.2783351e-05 -4.3613768e-05 -330.04691 0 Loop time of 0.453336 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045425732 -330.046912551 -330.046912551 Force two-norm initial, final = 0.58699 2.88437e-07 Force max component initial, final = 0.556065 2.79316e-07 Final line search alpha, max atom move = 1 2.79316e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37049 | 0.37049 | 0.37049 | 0.0 | 81.72 Neigh | 0.02375 | 0.02375 | 0.02375 | 0.0 | 5.24 Comm | 0.014392 | 0.014392 | 0.014392 | 0.0 | 3.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.13 Other | | 0.04403 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559331 -330.08817 -330.08817 -210.8197 43.683099 -102.20233 -573.93987 -330.08817 0 559400 -330.09054 -330.09054 -5.6502837 1.5404313 -15.723692 -2.7675906 -330.09054 0 559500 -330.09059 -330.09059 2.8943606 5.37448 6.969642 -3.6610402 -330.09059 0 559600 -330.09059 -330.09059 -0.017937136 -0.01608096 0.050185045 -0.087915494 -330.09059 0 559679 -330.09059 -330.09059 0.0088594152 0.0016625945 0.019480389 0.0054352618 -330.09059 0 Loop time of 0.306417 on 1 procs for 348 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088167323 -330.09059413 -330.09059413 Force two-norm initial, final = 0.751242 3.11021e-05 Force max component initial, final = 0.711788 2.41553e-05 Final line search alpha, max atom move = 1 2.41553e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22489 | 0.22489 | 0.22489 | 0.0 | 73.39 Neigh | 0.044194 | 0.044194 | 0.044194 | 0.0 | 14.42 Comm | 0.011016 | 0.011016 | 0.011016 | 0.0 | 3.60 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.11 Other | | 0.02593 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559679 -330.13881 -330.13881 -242.7724 67.833565 -118.72528 -677.42547 -330.13881 0 559700 -330.14193 -330.14193 123.73013 163.48149 107.906 99.802896 -330.14193 0 559800 -330.14222 -330.14222 15.4428 28.132463 1.8524554 16.34348 -330.14222 0 559900 -330.14222 -330.14222 0.072453469 0.024692826 0.15768684 0.034980744 -330.14222 0 560000 -330.14222 -330.14222 0.044531437 0.098236472 0.045530461 -0.010172623 -330.14222 0 560100 -330.14222 -330.14222 0.045764791 0.14014938 -0.0053455918 0.0024905848 -330.14222 0 560200 -330.14222 -330.14222 -4.6039562e-05 0.0084631167 -0.0030604414 -0.005540794 -330.14222 0 560274 -330.14222 -330.14222 0.00051523022 0.00061300189 0.0007524895 0.00018019928 -330.14222 0 Loop time of 0.456601 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138812169 -330.142221625 -330.142221625 Force two-norm initial, final = 0.887168 1.70157e-06 Force max component initial, final = 0.839976 9.32889e-07 Final line search alpha, max atom move = 1 9.32889e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36936 | 0.36936 | 0.36936 | 0.0 | 80.89 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 6.65 Comm | 0.014731 | 0.014731 | 0.014731 | 0.0 | 3.23 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.11 Other | | 0.0415 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560274 -330.19467 -330.19467 -261.70941 90.588371 -130.39512 -745.32149 -330.19467 0 560300 -330.19857 -330.19857 20.464577 41.829613 -7.0562257 26.620343 -330.19857 0 560400 -330.19889 -330.19889 -0.21345704 0.20506822 0.24702777 -1.0924671 -330.19889 0 560500 -330.19889 -330.19889 -1.2557543 -2.1216576 -0.87117815 -0.77442729 -330.19889 0 560600 -330.19889 -330.19889 -0.104832 -0.18541126 -0.048387808 -0.080696944 -330.19889 0 560700 -330.19889 -330.19889 0.0020698469 -0.10904284 0.022308749 0.092943631 -330.19889 0 560800 -330.19889 -330.19889 0.00020476926 0.0011784334 -0.0026481789 0.0020840534 -330.19889 0 560843 -330.19889 -330.19889 -0.0006240614 0.0070795203 -0.012719747 0.0037680424 -330.19889 0 Loop time of 0.450058 on 1 procs for 569 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194666895 -330.198894298 -330.198894298 Force two-norm initial, final = 0.977857 1.87806e-05 Force max component initial, final = 0.923973 1.57659e-05 Final line search alpha, max atom move = 1 1.57659e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36155 | 0.36155 | 0.36155 | 0.0 | 80.33 Neigh | 0.032108 | 0.032108 | 0.032108 | 0.0 | 7.13 Comm | 0.014735 | 0.014735 | 0.014735 | 0.0 | 3.27 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.13 Other | | 0.04097 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560843 -330.25162 -330.25162 -266.35547 101.63505 -137.79137 -762.91008 -330.25162 0 560900 -330.25615 -330.25615 -67.614907 -97.099447 -28.398287 -77.346986 -330.25615 0 561000 -330.25624 -330.25624 0.048091134 0.71121258 0.051358243 -0.61829742 -330.25624 0 561100 -330.25624 -330.25624 -0.017807913 -0.27068967 0.14664296 0.070622976 -330.25624 0 561200 -330.25624 -330.25624 0.014725284 0.0013046736 0.015271413 0.027599765 -330.25624 0 561275 -330.25624 -330.25624 -0.0023140805 -0.0071767728 -0.0038262436 0.0040607748 -330.25624 0 Loop time of 0.342746 on 1 procs for 432 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251615791 -330.256242405 -330.256242405 Force two-norm initial, final = 1.00367 1.45109e-05 Force max component initial, final = 0.94557 8.89073e-06 Final line search alpha, max atom move = 1 8.89073e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27226 | 0.27226 | 0.27226 | 0.0 | 79.44 Neigh | 0.027269 | 0.027269 | 0.027269 | 0.0 | 7.96 Comm | 0.011372 | 0.011372 | 0.011372 | 0.0 | 3.32 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Other | | 0.03131 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561275 -330.30395 -330.30395 -251.09266 100.22831 -138.1147 -715.39159 -330.30395 0 561300 -330.30799 -330.30799 0.49608956 10.590647 18.529537 -27.631915 -330.30799 0 561400 -330.30828 -330.30828 -4.1202694 -8.3882115 -0.16182225 -3.8107744 -330.30828 0 561500 -330.30829 -330.30829 -0.37897491 0.26337389 -1.0397372 -0.36056137 -330.30829 0 561600 -330.30829 -330.30829 -0.8944489 -1.1581404 -0.38271753 -1.1424888 -330.30829 0 561700 -330.30829 -330.30829 -0.01642861 0.041932766 0.038112508 -0.1293311 -330.30829 0 561800 -330.30829 -330.30829 0.036460715 0.053450555 0.026373915 0.029557677 -330.30829 0 561900 -330.30829 -330.30829 -2.5055035e-06 -2.2211756e-05 -3.9449991e-05 5.4145237e-05 -330.30829 0 562000 -330.30829 -330.30829 3.7033772e-07 1.97834e-08 2.2336511e-07 8.6786465e-07 -330.30829 0 562085 -330.30829 -330.30829 1.8883637e-09 3.3787745e-09 -7.4592369e-11 2.360909e-09 -330.30829 0 Loop time of 0.619559 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303945934 -330.308290112 -330.308290112 Force two-norm initial, final = 0.944933 1.82143e-11 Force max component initial, final = 0.886479 4.49421e-12 Final line search alpha, max atom move = 1 4.49421e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 81.27 Neigh | 0.038662 | 0.038662 | 0.038662 | 0.0 | 6.24 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 3.22 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.12 Other | | 0.05657 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562085 -330.34441 -330.34441 -207.02882 90.918463 -126.3661 -585.63882 -330.34441 0 562100 -330.34714 -330.34714 39.347608 -5.061419 51.176418 71.927825 -330.34714 0 562200 -330.3476 -330.3476 16.28026 10.671534 19.892044 18.277201 -330.3476 0 562300 -330.34762 -330.34762 0.065363243 3.115549 0.14957597 -3.0690352 -330.34762 0 562400 -330.34762 -330.34762 -0.51212045 -0.47133244 -0.49451889 -0.57051004 -330.34762 0 562500 -330.34762 -330.34762 -0.084999691 0.31098371 -0.80754154 0.24155876 -330.34762 0 562600 -330.34762 -330.34762 0.0050801468 0.0081091047 0.0023501847 0.004781151 -330.34762 0 562700 -330.34762 -330.34762 -6.0160552e-07 2.2852883e-05 -1.7639758e-05 -7.0179413e-06 -330.34762 0 562783 -330.34762 -330.34762 -5.2503487e-08 4.2601547e-07 -8.6240529e-07 2.7887935e-07 -330.34762 0 Loop time of 0.53499 on 1 procs for 698 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34441443 -330.347620041 -330.347620041 Force two-norm initial, final = 0.779396 1.25495e-09 Force max component initial, final = 0.725546 1.06835e-09 Final line search alpha, max atom move = 1 1.06835e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4271 | 0.4271 | 0.4271 | 0.0 | 79.83 Neigh | 0.041813 | 0.041813 | 0.041813 | 0.0 | 7.82 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 3.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.12 Other | | 0.04735 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562783 -330.36518 -330.36518 -119.38254 83.060855 -96.635071 -344.57341 -330.36518 0 562800 -330.36631 -330.36631 -36.429915 -6.9939647 -70.447415 -31.848365 -330.36631 0 562900 -330.36652 -330.36652 7.6045678 1.059373 20.000263 1.7540671 -330.36652 0 563000 -330.36653 -330.36653 2.5716459 0.71925465 4.5002788 2.4954041 -330.36653 0 563100 -330.36653 -330.36653 0.14589423 0.51851837 0.13313767 -0.21397336 -330.36653 0 563200 -330.36653 -330.36653 -0.066973614 0.082821812 -0.12089959 -0.16284306 -330.36653 0 563300 -330.36653 -330.36653 -0.09354516 -0.076604319 -0.12275367 -0.081277491 -330.36653 0 563400 -330.36653 -330.36653 -0.0072348777 0.0014119607 -0.029515773 0.0063991791 -330.36653 0 563500 -330.36653 -330.36653 -0.0032418128 -0.0017989219 -0.0046309641 -0.0032955524 -330.36653 0 563600 -330.36653 -330.36653 1.5155647e-08 -1.3015431e-06 1.779123e-06 -4.32113e-07 -330.36653 0 563700 -330.36653 -330.36653 2.771173e-08 3.3955208e-08 1.7901817e-08 3.1278164e-08 -330.36653 0 563784 -330.36653 -330.36653 1.5679396e-09 4.6806946e-09 1.8274444e-09 -1.8043201e-09 -330.36653 0 Loop time of 0.761482 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365183633 -330.36652986 -330.36652986 Force two-norm initial, final = 0.473292 7.04238e-12 Force max component initial, final = 0.426815 5.79592e-12 Final line search alpha, max atom move = 1 5.79592e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63503 | 0.63503 | 0.63503 | 0.0 | 83.39 Neigh | 0.029406 | 0.029406 | 0.029406 | 0.0 | 3.86 Comm | 0.023979 | 0.023979 | 0.023979 | 0.0 | 3.15 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.12 Other | | 0.07198 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563784 -330.35986 -330.35986 47.014041 105.64806 -45.790144 81.184205 -330.35986 0 563800 -330.36012 -330.36012 42.458953 74.224324 12.771086 40.381449 -330.36012 0 563900 -330.36017 -330.36017 14.526224 19.368445 4.9046589 19.305569 -330.36017 0 564000 -330.36017 -330.36017 0.11884262 0.11654114 -0.023120871 0.26310758 -330.36017 0 564100 -330.36017 -330.36017 0.35084192 0.56923509 0.70173435 -0.21844367 -330.36017 0 564200 -330.36017 -330.36017 -0.016302507 -0.019735945 -0.012757742 -0.016413834 -330.36017 0 564300 -330.36017 -330.36017 0.0017771227 0.00049934199 0.001019227 0.0038127992 -330.36017 0 564400 -330.36017 -330.36017 -4.7712088e-07 6.1299318e-07 3.9609299e-06 -6.0052858e-06 -330.36017 0 564500 -330.36017 -330.36017 -2.4364097e-08 -9.9324e-08 5.8234804e-08 -3.2003096e-08 -330.36017 0 564600 -330.36017 -330.36017 1.181617e-08 -2.1586361e-09 9.1400502e-08 -5.3793355e-08 -330.36017 0 564700 -330.36017 -330.36017 1.5562876e-09 8.1523787e-10 7.5043632e-10 3.1031885e-09 -330.36017 0 Loop time of 0.685236 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359861277 -330.360172126 -330.360172126 Force two-norm initial, final = 0.186081 8.23983e-12 Force max component initial, final = 0.130849 3.84343e-12 Final line search alpha, max atom move = 1 3.84343e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58161 | 0.58161 | 0.58161 | 0.0 | 84.88 Neigh | 0.014805 | 0.014805 | 0.014805 | 0.0 | 2.16 Comm | 0.021121 | 0.021121 | 0.021121 | 0.0 | 3.08 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.06 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.15 Other | | 0.06626 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 564700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564700 -330.32505 -330.32505 265.64234 146.70699 7.8495417 642.37049 -330.32505 0 564800 -330.32827 -330.32827 2.80382 0.18921818 15.592454 -7.370212 -330.32827 0 564900 -330.32829 -330.32829 0.057203153 -1.4682211 -0.51647787 2.1563084 -330.32829 0 565000 -330.32829 -330.32829 -0.13028851 -0.40217071 -0.12716931 0.1384745 -330.32829 0 565100 -330.32829 -330.32829 7.2896346e-05 0.040325362 -0.0045961428 -0.035510531 -330.32829 0 565200 -330.32829 -330.32829 0.019910309 0.015385648 0.032759473 0.011585805 -330.32829 0 565300 -330.32829 -330.32829 -6.6442801e-05 -0.00029010744 -9.0747317e-05 0.00018152635 -330.32829 0 565400 -330.32829 -330.32829 8.642224e-06 2.7119244e-05 1.795842e-05 -1.9150992e-05 -330.32829 0 565436 -330.32829 -330.32829 5.8431787e-08 1.3206564e-06 1.4824912e-06 -2.6278522e-06 -330.32829 0 Loop time of 0.573254 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325054075 -330.328288628 -330.328288628 Force two-norm initial, final = 0.847926 5.99205e-09 Force max component initial, final = 0.79563 3.25442e-09 Final line search alpha, max atom move = 1 3.25442e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47039 | 0.47039 | 0.47039 | 0.0 | 82.06 Neigh | 0.029798 | 0.029798 | 0.029798 | 0.0 | 5.20 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 3.15 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05417 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565436 -330.2684 -330.2684 365.27872 103.93265 36.494968 955.40856 -330.2684 0 565500 -330.27478 -330.27478 8.6104112 11.7671 5.1137152 8.9504182 -330.27478 0 565600 -330.27489 -330.27489 2.326047 3.6453137 1.9634368 1.3693906 -330.27489 0 565700 -330.27489 -330.27489 0.77271813 0.56023014 0.35203063 1.4058936 -330.27489 0 565800 -330.27489 -330.27489 0.012079804 1.4503502 0.37834164 -1.7924524 -330.27489 0 565900 -330.27489 -330.27489 0.0065396804 0.0078156614 0.009511223 0.0022921568 -330.27489 0 565947 -330.27489 -330.27489 -0.00049876256 0.0014749738 0.0020482687 -0.0050195302 -330.27489 0 Loop time of 0.402379 on 1 procs for 511 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 = -330.268402381 -330.274889299 -330.274889299 Force two-norm initial, final = 1.23853 1.00637e-05 Force max component initial, final = 1.18359 6.21716e-06 Final line search alpha, max atom move = 1 6.21716e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32009 | 0.32009 | 0.32009 | 0.0 | 79.55 Neigh | 0.032478 | 0.032478 | 0.032478 | 0.0 | 8.07 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 3.32 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.12 Other | | 0.03587 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565947 -330.19873 -330.19873 394.14372 32.666897 48.818072 1100.9462 -330.19873 0 566000 -330.20677 -330.20677 -7.6353157 -30.742076 6.7315131 1.1046156 -330.20677 0 566100 -330.20696 -330.20696 0.015866801 1.146892 -0.86305795 -0.23623361 -330.20696 0 566200 -330.20696 -330.20696 -0.93331878 -1.3209421 -2.2556505 0.77663633 -330.20696 0 566300 -330.20696 -330.20696 0.27496278 -0.83314458 -0.35404043 2.0120734 -330.20696 0 566400 -330.20696 -330.20696 0.075100764 0.19306644 -0.10750324 0.13973909 -330.20696 0 566500 -330.20696 -330.20696 -0.0041332734 -0.0041421479 -0.0025570752 -0.005700597 -330.20696 0 566600 -330.20696 -330.20696 4.6771786e-07 1.1708063e-05 -3.8809934e-06 -6.4239163e-06 -330.20696 0 566637 -330.20696 -330.20696 -4.1013785e-06 -3.2591911e-06 -4.0912264e-06 -4.9537181e-06 -330.20696 0 Loop time of 0.521441 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.198734255 -330.20696086 -330.20696086 Force two-norm initial, final = 1.42031 8.957e-09 Force max component initial, final = 1.36425 6.13703e-09 Final line search alpha, max atom move = 1 6.13703e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42639 | 0.42639 | 0.42639 | 0.0 | 81.77 Neigh | 0.030173 | 0.030173 | 0.030173 | 0.0 | 5.79 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 3.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.04739 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566637 -330.12291 -330.12291 391.924 -27.719713 53.403702 1150.088 -330.12291 0 566700 -330.1314 -330.1314 14.383933 18.395845 22.812102 1.9438515 -330.1314 0 566800 -330.13158 -330.13158 0.039762359 0.0873285 -0.066291801 0.098250379 -330.13158 0 566900 -330.13158 -330.13158 0.20284689 0.0037014669 0.27872649 0.32611272 -330.13158 0 567000 -330.13158 -330.13158 -0.00049037905 0.0027119752 0.0030672866 -0.007250399 -330.13158 0 567100 -330.13158 -330.13158 -9.4534099e-06 -1.944141e-05 -1.3074341e-05 4.1555216e-06 -330.13158 0 567200 -330.13158 -330.13158 1.4356335e-08 1.6903256e-09 4.4924961e-08 -3.5462817e-09 -330.13158 0 567233 -330.13158 -330.13158 4.2066785e-09 8.7857153e-09 1.6939091e-08 -1.3104771e-08 -330.13158 0 Loop time of 0.445933 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122912283 -330.131582076 -330.131582076 Force two-norm initial, final = 1.48304 3.23182e-11 Force max component initial, final = 1.42554 2.10014e-11 Final line search alpha, max atom move = 1 2.10014e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35868 | 0.35868 | 0.35868 | 0.0 | 80.43 Neigh | 0.03221 | 0.03221 | 0.03221 | 0.0 | 7.22 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 3.27 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.13 Other | | 0.03979 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567233 -330.04669 -330.04669 377.87551 -60.834791 56.352149 1138.1092 -330.04669 0 567300 -330.05483 -330.05483 -4.8481954 -4.360586 -11.629569 1.4455687 -330.05483 0 567400 -330.05491 -330.05491 -0.68617467 -0.72480978 -0.62255991 -0.71115433 -330.05491 0 567500 -330.05491 -330.05491 -1.1216812 -1.0607084 -1.8125742 -0.49176108 -330.05491 0 567600 -330.05491 -330.05491 0.021949633 0.080115264 -0.097829961 0.083563595 -330.05491 0 567700 -330.05491 -330.05491 0.044648898 -0.013991484 0.041245787 0.10669239 -330.05491 0 567800 -330.05491 -330.05491 -0.057174313 0.028920264 -0.074225471 -0.12621773 -330.05491 0 567900 -330.05491 -330.05491 0.0016228026 0.0026417096 0.0022232909 3.407321e-06 -330.05491 0 568000 -330.05491 -330.05491 -1.4528342e-06 4.8455063e-05 -4.6116767e-05 -6.6967983e-06 -330.05491 0 568100 -330.05491 -330.05491 -5.1536567e-09 -9.0491637e-08 1.0149945e-07 -2.646878e-08 -330.05491 0 568146 -330.05491 -330.05491 -6.7192153e-08 -5.3610918e-08 -8.6082848e-08 -6.1882693e-08 -330.05491 0 Loop time of 0.690327 on 1 procs for 913 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.046687204 -330.054909782 -330.054909782 Force two-norm initial, final = 1.46823 1.52372e-10 Force max component initial, final = 1.41108 1.06756e-10 Final line search alpha, max atom move = 1 1.06756e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56913 | 0.56913 | 0.56913 | 0.0 | 82.44 Neigh | 0.034283 | 0.034283 | 0.034283 | 0.0 | 4.97 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 3.14 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.12 Other | | 0.06419 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568146 -330.02138 -330.02138 151.47155 49.897285 -33.627793 438.14515 -330.02138 0 568200 -330.02259 -330.02259 -4.9269243 -17.519253 21.34722 -18.608739 -330.02259 0 568300 -330.02262 -330.02262 -1.2374482 -1.990539 -2.505106 0.78330042 -330.02262 0 568400 -330.02262 -330.02262 0.046782819 0.13353681 0.49804969 -0.49123804 -330.02262 0 568500 -330.02262 -330.02262 -0.36442225 -0.41083017 -0.38613215 -0.29630443 -330.02262 0 568600 -330.02262 -330.02262 -0.0065782592 0.0028816598 -0.0092260033 -0.013390434 -330.02262 0 568653 -330.02262 -330.02262 3.2490354e-05 -7.0279076e-05 -0.00065986791 0.00082761805 -330.02262 0 Loop time of 0.380503 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.021381099 -330.02261577 -330.02261577 Force two-norm initial, final = 0.567964 1.75425e-06 Force max component initial, final = 0.543385 1.02634e-06 Final line search alpha, max atom move = 1 1.02634e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31029 | 0.31029 | 0.31029 | 0.0 | 81.55 Neigh | 0.022614 | 0.022614 | 0.022614 | 0.0 | 5.94 Comm | 0.012304 | 0.012304 | 0.012304 | 0.0 | 3.23 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.12 Other | | 0.03472 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568653 -329.94064 -329.94064 372.71 -53.269309 55.211396 1116.1879 -329.94064 0 568700 -329.948 -329.948 16.379142 23.316097 8.5838666 17.237463 -329.948 0 568800 -329.9482 -329.9482 10.607565 3.9857416 8.8997999 18.937153 -329.9482 0 568900 -329.94821 -329.94821 0.67034659 1.45416 0.56772329 -0.010843524 -329.94821 0 569000 -329.94821 -329.94821 0.078274613 -0.12116245 0.33728877 0.01869752 -329.94821 0 569100 -329.94821 -329.94821 -0.0008112869 0.004227319 -0.00045193265 -0.0062092471 -329.94821 0 569200 -329.94821 -329.94821 -0.00090947619 -0.0026138654 -0.0018387606 0.0017241974 -329.94821 0 569300 -329.94821 -329.94821 -4.0437739e-05 -3.9955381e-05 -7.6651268e-05 -4.7065684e-06 -329.94821 0 569400 -329.94821 -329.94821 -2.1934408e-06 -7.8397527e-07 -5.7095633e-09 -5.7906376e-06 -329.94821 0 569494 -329.94821 -329.94821 2.465136e-09 -7.6329088e-09 7.5547569e-09 7.4735598e-09 -329.94821 0 Loop time of 0.640537 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.940640236 -329.948208894 -329.948208894 Force two-norm initial, final = 1.43761 2.15792e-11 Force max component initial, final = 1.38446 9.47217e-12 Final line search alpha, max atom move = 1 9.47217e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53407 | 0.53407 | 0.53407 | 0.0 | 83.38 Neigh | 0.024611 | 0.024611 | 0.024611 | 0.0 | 3.84 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 3.13 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.13 Other | | 0.06086 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 569494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569494 -329.87614 -329.87614 336.88875 -50.59632 53.720488 1007.5421 -329.87614 0 569500 -329.88022 -329.88022 117.83812 158.78997 2.0065716 192.71783 -329.88022 0 569600 -329.88215 -329.88215 4.1570124 0.76385817 2.4188879 9.2882911 -329.88215 0 569700 -329.88217 -329.88217 0.21507289 0.30091509 0.26291834 0.081385226 -329.88217 0 569800 -329.88217 -329.88217 0.70236537 0.84474592 -0.19861868 1.4609689 -329.88217 0 569900 -329.88217 -329.88217 -0.69518294 -1.3621239 -0.52541123 -0.19801368 -329.88217 0 570000 -329.88217 -329.88217 -0.17526744 -0.26274316 -0.075412256 -0.18764692 -329.88217 0 570100 -329.88217 -329.88217 -0.12671675 -0.14623311 -0.026918329 -0.20699882 -329.88217 0 570200 -329.88217 -329.88217 0.027632198 0.025202595 0.030974393 0.026719606 -329.88217 0 570300 -329.88217 -329.88217 -0.0031354461 -0.01827761 0.008030556 0.00084071549 -329.88217 0 570400 -329.88217 -329.88217 -6.2883709e-05 0.00020650499 -4.3455711e-05 -0.0003517004 -329.88217 0 570500 -329.88217 -329.88217 -1.5976224e-05 -4.2430167e-05 5.8211581e-06 -1.1319664e-05 -329.88217 0 570600 -329.88217 -329.88217 1.8260062e-06 2.1831051e-06 1.2524115e-06 2.0425021e-06 -329.88217 0 570700 -329.88217 -329.88217 1.1601274e-09 4.1015802e-09 1.4306181e-08 -1.4927379e-08 -329.88217 0 570751 -329.88217 -329.88217 1.9787972e-08 3.0196559e-08 6.0036495e-09 2.3163709e-08 -329.88217 0 Loop time of 0.96747 on 1 procs for 1257 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876137609 -329.882165711 -329.882165711 Force two-norm initial, final = 1.29703 4.8733e-11 Force max component initial, final = 1.25007 3.74817e-11 Final line search alpha, max atom move = 1 3.74817e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81029 | 0.81029 | 0.81029 | 0.0 | 83.75 Neigh | 0.033979 | 0.033979 | 0.033979 | 0.0 | 3.51 Comm | 0.029913 | 0.029913 | 0.029913 | 0.0 | 3.09 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.03 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.12 Other | | 0.0918 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570751 -329.82154 -329.82154 286.38308 -54.640625 46.236111 867.55375 -329.82154 0 570800 -329.82581 -329.82581 -32.905819 -9.2153248 -44.777637 -44.724496 -329.82581 0 570900 -329.82594 -329.82594 -3.2647636 -5.2345704 -2.5861904 -1.97353 -329.82594 0 571000 -329.82594 -329.82594 -1.3003878 -0.57717427 -1.6204462 -1.7035429 -329.82594 0 571100 -329.82594 -329.82594 -0.44270299 -0.72643353 -0.31599741 -0.28567803 -329.82594 0 571200 -329.82594 -329.82594 -0.11892321 -0.079808531 -0.14849804 -0.12846305 -329.82594 0 571300 -329.82594 -329.82594 -0.0094446506 -0.020045276 0.0074913372 -0.015780013 -329.82594 0 571400 -329.82594 -329.82594 -0.010238351 -0.0073859483 -0.010908135 -0.012420969 -329.82594 0 571500 -329.82594 -329.82594 -0.011234359 -0.011525504 -0.012108081 -0.010069493 -329.82594 0 571508 -329.82594 -329.82594 -0.0011625477 -0.0046536248 -0.0018240062 0.002989988 -329.82594 0 Loop time of 0.614494 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.821544018 -329.825937782 -329.825937782 Force two-norm initial, final = 1.11686 7.30695e-06 Force max component initial, final = 1.07668 5.77756e-06 Final line search alpha, max atom move = 1 5.77756e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50079 | 0.50079 | 0.50079 | 0.0 | 81.50 Neigh | 0.035049 | 0.035049 | 0.035049 | 0.0 | 5.70 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 3.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.05769 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571508 -329.77685 -329.77685 229.13525 -57.949934 35.969431 709.38624 -329.77685 0 571600 -329.77975 -329.77975 -0.86284815 1.4738899 -1.488894 -2.5735404 -329.77975 0 571700 -329.77976 -329.77976 0.30971322 0.44827048 0.4565294 0.02433977 -329.77976 0 571800 -329.77976 -329.77976 -0.029802203 0.17120917 -0.87949593 0.61888015 -329.77976 0 571900 -329.77976 -329.77976 0.39239152 0.41178089 0.40327961 0.36211406 -329.77976 0 572000 -329.77976 -329.77976 0.00057610917 -9.42434e-05 0.00088838124 0.00093418968 -329.77976 0 572053 -329.77976 -329.77976 0.00011591731 4.850077e-05 0.00019522783 0.00010402333 -329.77976 0 Loop time of 0.423774 on 1 procs for 545 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 = -329.776847391 -329.779755779 -329.779755779 Force two-norm initial, final = 0.913888 3.33248e-07 Force max component initial, final = 0.880601 2.42391e-07 Final line search alpha, max atom move = 1 2.42391e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35107 | 0.35107 | 0.35107 | 0.0 | 82.84 Neigh | 0.02037 | 0.02037 | 0.02037 | 0.0 | 4.81 Comm | 0.013008 | 0.013008 | 0.013008 | 0.0 | 3.07 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.12 Other | | 0.03869 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572053 -329.74187 -329.74187 176.12011 -44.262338 26.53272 546.08995 -329.74187 0 572100 -329.74355 -329.74355 -13.318776 -9.670189 -19.188641 -11.097498 -329.74355 0 572200 -329.74359 -329.74359 -0.79723198 -1.2278619 0.0759323 -1.2397663 -329.74359 0 572300 -329.74359 -329.74359 -0.1545836 -0.24203977 -0.57366618 0.35195514 -329.74359 0 572400 -329.74359 -329.74359 -0.059108373 -0.055139658 0.023303313 -0.14548878 -329.74359 0 572500 -329.74359 -329.74359 -0.0039423031 0.01493242 -0.0054670325 -0.021292297 -329.74359 0 572598 -329.74359 -329.74359 -3.8593367e-07 0.0004600136 -0.00013120151 -0.00032996989 -329.74359 0 Loop time of 0.443341 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741871262 -329.743592321 -329.743592321 Force two-norm initial, final = 0.70329 7.60501e-07 Force max component initial, final = 0.678024 5.7128e-07 Final line search alpha, max atom move = 1 5.7128e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35937 | 0.35937 | 0.35937 | 0.0 | 81.06 Neigh | 0.028315 | 0.028315 | 0.028315 | 0.0 | 6.39 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 3.21 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.12 Other | | 0.04078 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 70 Dangerous builds = 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 : 572598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572598 -329.71693 -329.71693 129.40249 -13.23336 18.421715 383.01911 -329.71693 0 572600 -329.71702 -329.71702 -9.1566154 7.8497891 10.259022 -45.578657 -329.71702 0 572700 -329.71779 -329.71779 6.0841369 9.5879393 4.2081096 4.4563618 -329.71779 0 572800 -329.71779 -329.71779 -0.5396925 -0.58755835 -1.5937172 0.56219805 -329.71779 0 572900 -329.71779 -329.71779 0.13257479 -0.012386881 0.45116274 -0.041051491 -329.71779 0 573000 -329.71779 -329.71779 0.065167644 0.083000657 0.07352987 0.038972406 -329.71779 0 573085 -329.71779 -329.71779 0.0016837911 -0.0062536993 0.0080175032 0.0032875693 -329.71779 0 Loop time of 0.364457 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.71693392 -329.717789492 -329.717789492 Force two-norm initial, final = 0.492104 1.39571e-05 Force max component initial, final = 0.475628 9.95721e-06 Final line search alpha, max atom move = 1 9.95721e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30182 | 0.30182 | 0.30182 | 0.0 | 82.81 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 4.79 Comm | 0.0114 | 0.0114 | 0.0114 | 0.0 | 3.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.14 Other | | 0.03319 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 573085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573085 -329.70276 -329.70276 79.556836 11.266494 10.589623 216.81439 -329.70276 0 573100 -329.70302 -329.70302 11.2609 -18.958287 -17.543187 70.284173 -329.70302 0 573200 -329.70305 -329.70305 -0.5241651 -0.8092739 -0.51468494 -0.24853646 -329.70305 0 573300 -329.70305 -329.70305 -1.1416482 -2.5412732 -0.93852821 0.054856897 -329.70305 0 573400 -329.70305 -329.70305 -0.3103683 -0.26620587 -0.48459434 -0.1803047 -329.70305 0 573500 -329.70305 -329.70305 -0.28936318 -0.45101041 0.24191727 -0.65899639 -329.70305 0 573600 -329.70305 -329.70305 -0.054498423 -0.18092689 0.067641243 -0.050209616 -329.70305 0 573700 -329.70305 -329.70305 -0.099002197 -0.15023665 -0.13235813 -0.014411813 -329.70305 0 573800 -329.70305 -329.70305 0.15685224 0.28666016 0.20738223 -0.02348566 -329.70305 0 573900 -329.70305 -329.70305 0.0010653406 0.0027993613 -0.00029357374 0.00069023428 -329.70305 0 574000 -329.70305 -329.70305 0.00030995154 0.00023823566 0.00012597577 0.00056564319 -329.70305 0 574100 -329.70305 -329.70305 1.8456933e-06 1.5237575e-06 2.1905354e-06 1.8227871e-06 -329.70305 0 574200 -329.70305 -329.70305 1.7241513e-10 -7.4562757e-09 7.8503294e-09 1.2319171e-10 -329.70305 0 574232 -329.70305 -329.70305 -6.8057265e-10 1.3748888e-09 -5.0736289e-09 1.6570222e-09 -329.70305 0 Loop time of 0.843848 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702763301 -329.703049234 -329.703049234 Force two-norm initial, final = 0.279058 2.10987e-11 Force max component initial, final = 0.269268 6.3016e-12 Final line search alpha, max atom move = 1 6.3016e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72186 | 0.72186 | 0.72186 | 0.0 | 85.54 Neigh | 0.014628 | 0.014628 | 0.014628 | 0.0 | 1.73 Comm | 0.025488 | 0.025488 | 0.025488 | 0.0 | 3.02 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.12 Other | | 0.08058 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 574232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574232 -329.6999 -329.6999 17.361452 5.8115438 2.1848215 44.08799 -329.6999 0 574300 -329.69992 -329.69992 -0.47573863 0.042613989 -1.0610488 -0.40878107 -329.69992 0 574400 -329.69992 -329.69992 -0.7298326 -0.4414273 -1.3124719 -0.43559854 -329.69992 0 574500 -329.69992 -329.69992 -0.16011586 -0.18635872 -0.24632693 -0.047661927 -329.69992 0 574600 -329.69992 -329.69992 0.49622781 0.33483663 0.46763528 0.68621152 -329.69992 0 574700 -329.69992 -329.69992 0.17326695 0.20110224 0.13701167 0.18168693 -329.69992 0 574800 -329.69992 -329.69992 0.17768603 0.21651814 0.15281911 0.16372085 -329.69992 0 574900 -329.69992 -329.69992 0.081136582 0.11459524 0.063514265 0.065300244 -329.69992 0 575000 -329.69992 -329.69992 0.013726511 -0.020739463 0.047970075 0.013948922 -329.69992 0 575100 -329.69992 -329.69992 1.2394433e-05 2.350976e-05 -3.7018744e-05 5.0692284e-05 -329.69992 0 575200 -329.69992 -329.69992 1.6268034e-06 2.4091476e-06 2.0576399e-06 4.1362275e-07 -329.69992 0 575202 -329.69992 -329.69992 4.9586485e-08 -1.6783938e-07 -1.2235656e-07 4.389554e-07 -329.69992 0 Loop time of 0.714724 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.699898745 -329.699924052 -329.699924052 Force two-norm initial, final = 0.0591119 1.07213e-09 Force max component initial, final = 0.054758 5.4519e-10 Final line search alpha, max atom move = 1 5.4519e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61763 | 0.61763 | 0.61763 | 0.0 | 86.42 Neigh | 0.0058017 | 0.0058017 | 0.0058017 | 0.0 | 0.81 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 2.98 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.13 Other | | 0.06885 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 575202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575202 -329.70839 -329.70839 -47.644151 -10.514263 -6.0556682 -126.36252 -329.70839 0 575300 -329.7085 -329.7085 -1.0858063 -0.70508498 -1.1707185 -1.3816155 -329.7085 0 575400 -329.7085 -329.7085 -0.077331527 0.26485178 -0.25260134 -0.24424502 -329.7085 0 575500 -329.7085 -329.7085 -0.0097538826 -0.0057055019 -0.012537257 -0.011018888 -329.7085 0 575538 -329.7085 -329.7085 -0.017905007 -0.014224651 -0.022524567 -0.016965802 -329.7085 0 Loop time of 0.252719 on 1 procs for 336 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.708389997 -329.708501166 -329.708501166 Force two-norm initial, final = 0.163602 4.00248e-05 Force max component initial, final = 0.156947 2.79749e-05 Final line search alpha, max atom move = 1 2.79749e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21349 | 0.21349 | 0.21349 | 0.0 | 84.48 Neigh | 0.0070302 | 0.0070302 | 0.0070302 | 0.0 | 2.78 Comm | 0.0078852 | 0.0078852 | 0.0078852 | 0.0 | 3.12 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.14 Other | | 0.0239 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 575538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575538 -329.72787 -329.72787 -99.36656 -2.2104571 -13.147818 -282.7414 -329.72787 0 575600 -329.72837 -329.72837 6.7709232 10.404699 3.1185197 6.7895511 -329.72837 0 575700 -329.72838 -329.72838 0.52974833 0.57779683 0.66253291 0.34891525 -329.72838 0 575800 -329.72838 -329.72838 0.76922549 0.53755879 0.101667 1.6684507 -329.72838 0 575900 -329.72838 -329.72838 -2.4777737 2.8021372 -3.3911516 -6.8443066 -329.72838 0 576000 -329.72838 -329.72838 0.035222126 0.22245536 -0.19833427 0.081545286 -329.72838 0 576100 -329.72838 -329.72838 0.014617137 -0.083741348 0.056177683 0.071415075 -329.72838 0 576200 -329.72838 -329.72838 0.014596117 -0.012962133 0.09967756 -0.042927076 -329.72838 0 576300 -329.72838 -329.72838 0.0053415528 0.0064554253 0.007983119 0.0015861142 -329.72838 0 576395 -329.72838 -329.72838 0.00039763259 0.00031338749 0.00048499574 0.00039451453 -329.72838 0 Loop time of 0.649384 on 1 procs for 857 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.727872483 -329.728380723 -329.728380723 Force two-norm initial, final = 0.36354 8.86059e-07 Force max component initial, final = 0.35116 6.02296e-07 Final line search alpha, max atom move = 1 6.02296e-07 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55521 | 0.55521 | 0.55521 | 0.0 | 85.50 Neigh | 0.012088 | 0.012088 | 0.012088 | 0.0 | 1.86 Comm | 0.019597 | 0.019597 | 0.019597 | 0.0 | 3.02 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.13 Other | | 0.06148 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 576395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576395 -329.75767 -329.75767 -139.55674 26.78939 -19.149905 -426.30971 -329.75767 0 576400 -329.75853 -329.75853 -85.88587 -296.31053 -7.0900889 45.743013 -329.75853 0 576500 -329.75883 -329.75883 0.14731873 1.5165126 -0.94725795 -0.12729848 -329.75883 0 576600 -329.75883 -329.75883 0.24181307 0.3410705 0.51567714 -0.13130843 -329.75883 0 576700 -329.75883 -329.75883 0.28770337 0.052003142 0.19212209 0.61898489 -329.75883 0 576800 -329.75883 -329.75883 -0.092357452 -0.099575288 -0.014854069 -0.162643 -329.75883 0 576900 -329.75883 -329.75883 -0.23083294 -0.12241502 -0.20735502 -0.36272878 -329.75883 0 577000 -329.75883 -329.75883 -0.025243225 -0.074717153 0.012789394 -0.013801917 -329.75883 0 577100 -329.75883 -329.75883 -0.092528241 -0.092092422 -0.097590667 -0.087901633 -329.75883 0 577200 -329.75883 -329.75883 -0.00023141272 -0.00036717153 -3.1650987e-06 -0.00032390152 -329.75883 0 577298 -329.75883 -329.75883 -4.9651969e-07 8.460117e-07 1.3320918e-06 -3.6676626e-06 -329.75883 0 Loop time of 0.660134 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757665114 -329.758828214 -329.758828214 Force two-norm initial, final = 0.548797 7.03894e-09 Force max component initial, final = 0.529421 4.55498e-09 Final line search alpha, max atom move = 1 4.55498e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55845 | 0.55845 | 0.55845 | 0.0 | 84.60 Neigh | 0.020321 | 0.020321 | 0.020321 | 0.0 | 3.08 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 3.04 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.06037 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577298 -329.79724 -329.79724 -181.71592 47.022894 -25.609199 -566.56146 -329.79724 0 577300 -329.79744 -329.79744 -44.280914 -65.87399 -72.148408 5.179655 -329.79744 0 577400 -329.79932 -329.79932 -0.78538321 -1.614634 -5.6408152 4.8992996 -329.79932 0 577500 -329.79933 -329.79933 0.13456447 0.48406338 -0.1673079 0.086937929 -329.79933 0 577600 -329.79933 -329.79933 -0.19953992 -0.22369239 -0.152409 -0.22251839 -329.79933 0 577700 -329.79933 -329.79933 0.0019628952 0.0020912857 0.0018516896 0.0019457103 -329.79933 0 577800 -329.79933 -329.79933 9.8911394e-08 -2.1446209e-07 4.3908418e-07 7.2112093e-08 -329.79933 0 577891 -329.79933 -329.79933 -1.77627e-09 -1.5906011e-09 -3.1036256e-10 -3.4278463e-09 -329.79933 0 Loop time of 0.468876 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79723846 -329.799330387 -329.799330387 Force two-norm initial, final = 0.730069 8.16853e-12 Force max component initial, final = 0.703506 4.25674e-12 Final line search alpha, max atom move = 1 4.25674e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38325 | 0.38325 | 0.38325 | 0.0 | 81.74 Neigh | 0.027942 | 0.027942 | 0.027942 | 0.0 | 5.96 Comm | 0.014766 | 0.014766 | 0.014766 | 0.0 | 3.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04223 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577891 -329.84666 -329.84666 -231.64474 45.72992 -33.604199 -707.05994 -329.84666 0 577900 -329.84928 -329.84928 -45.795632 -53.022294 -93.29342 8.9288175 -329.84928 0 578000 -329.84998 -329.84998 9.9042162 11.530771 10.046158 8.1357203 -329.84998 0 578100 -329.84999 -329.84999 0.58178681 0.27462917 1.1989107 0.27182056 -329.84999 0 578200 -329.84999 -329.84999 0.44225174 0.2007846 0.39955362 0.726417 -329.84999 0 578300 -329.84999 -329.84999 0.054507266 0.063019768 0.048096351 0.052405678 -329.84999 0 578400 -329.84999 -329.84999 0.00045203483 0.0022074056 -0.00054834084 -0.00030296033 -329.84999 0 578500 -329.84999 -329.84999 0.00042240545 -6.9930758e-05 0.0013847032 -4.7556085e-05 -329.84999 0 578600 -329.84999 -329.84999 9.3533912e-07 -9.3497746e-06 -6.0955794e-06 1.8251371e-05 -329.84999 0 578688 -329.84999 -329.84999 1.1830611e-07 -3.7928371e-08 1.4604583e-07 2.4680087e-07 -329.84999 0 Loop time of 0.62154 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.846659666 -329.849988905 -329.849988905 Force two-norm initial, final = 0.909694 3.63954e-10 Force max component initial, final = 0.877819 3.06436e-10 Final line search alpha, max atom move = 1 3.06436e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51618 | 0.51618 | 0.51618 | 0.0 | 83.05 Neigh | 0.028156 | 0.028156 | 0.028156 | 0.0 | 4.53 Comm | 0.019261 | 0.019261 | 0.019261 | 0.0 | 3.10 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.13 Other | | 0.05701 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578688 -329.90641 -329.90641 -282.73222 34.001261 -42.033668 -840.16425 -329.90641 0 578700 -329.91051 -329.91051 199.34503 38.918358 455.67273 103.44401 -329.91051 0 578800 -329.9112 -329.9112 8.8713593 7.7680776 5.668917 13.177083 -329.9112 0 578900 -329.91123 -329.91123 2.0882326 3.5377557 5.5629221 -2.83598 -329.91123 0 579000 -329.91123 -329.91123 -0.29984362 0.037348223 -0.69070049 -0.2461786 -329.91123 0 579100 -329.91123 -329.91123 -0.00017456173 -0.001691816 0.0025061336 -0.0013380029 -329.91123 0 579200 -329.91123 -329.91123 4.4453468e-05 -0.00037131663 -0.00027863482 0.00078331186 -329.91123 0 579300 -329.91123 -329.91123 3.9514654e-07 8.6740678e-06 1.5668088e-05 -2.3156716e-05 -329.91123 0 579400 -329.91123 -329.91123 -5.1952971e-08 -8.4337363e-08 -9.8236769e-08 2.6715219e-08 -329.91123 0 579404 -329.91123 -329.91123 -2.5455571e-07 -2.3527431e-07 -2.7614482e-07 -2.5224799e-07 -329.91123 0 Loop time of 0.583401 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.906410648 -329.911229185 -329.911229185 Force two-norm initial, final = 1.0795 6.29379e-10 Force max component initial, final = 1.04284 3.42671e-10 Final line search alpha, max atom move = 1 3.42671e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47278 | 0.47278 | 0.47278 | 0.0 | 81.04 Neigh | 0.038023 | 0.038023 | 0.038023 | 0.0 | 6.52 Comm | 0.018824 | 0.018824 | 0.018824 | 0.0 | 3.23 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.11 Other | | 0.05296 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579404 -329.97646 -329.97646 -321.34469 30.480766 -47.085764 -947.42908 -329.97646 0 579500 -329.98275 -329.98275 -0.29848459 -8.7673775 -0.26097323 8.132897 -329.98275 0 579600 -329.98279 -329.98279 -1.8476669 -2.0753675 -3.3091939 -0.15843921 -329.98279 0 579700 -329.98279 -329.98279 -0.49684439 -0.86899156 -0.20378329 -0.41775832 -329.98279 0 579800 -329.98279 -329.98279 0.21125559 0.21374588 0.23258386 0.18743702 -329.98279 0 579900 -329.98279 -329.98279 -0.0097172282 0.015021237 -0.04844711 0.0042741892 -329.98279 0 580000 -329.98279 -329.98279 -0.00057206439 -0.00013588852 -0.0012201189 -0.00036018572 -329.98279 0 580100 -329.98279 -329.98279 -1.5728761e-07 -1.1657919e-06 1.3477896e-06 -6.5386057e-07 -329.98279 0 580143 -329.98279 -329.98279 2.2978783e-08 -2.371575e-07 -3.5552774e-07 6.6162159e-07 -329.98279 0 Loop time of 0.569636 on 1 procs for 739 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976462997 -329.982786954 -329.982786954 Force two-norm initial, final = 1.21722 1.08833e-09 Force max component initial, final = 1.17567 8.21141e-10 Final line search alpha, max atom move = 1 8.21141e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45773 | 0.45773 | 0.45773 | 0.0 | 80.35 Neigh | 0.043436 | 0.043436 | 0.043436 | 0.0 | 7.63 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.11 Other | | 0.04934 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580143 -330.05503 -330.05503 -340.23328 36.564623 -47.111972 -1010.1525 -330.05503 0 580200 -330.06244 -330.06244 8.1997023 30.711144 -8.5853074 2.4732705 -330.06244 0 580300 -330.06254 -330.06254 -1.2224084 2.424708 -2.5974 -3.4945332 -330.06254 0 580400 -330.06255 -330.06255 0.65058565 -0.17717175 0.5924942 1.5364345 -330.06255 0 580500 -330.06255 -330.06255 -1.0124868 -0.3394699 -0.43987664 -2.258114 -330.06255 0 580600 -330.06255 -330.06255 0.048965692 0.029154821 0.15722113 -0.039478879 -330.06255 0 580700 -330.06255 -330.06255 0.0093866618 0.014183431 -0.011538509 0.025515064 -330.06255 0 580800 -330.06255 -330.06255 0.00031132753 0.00030295641 0.00069639564 -6.5369472e-05 -330.06255 0 580900 -330.06255 -330.06255 -5.0915e-06 1.1590904e-05 -2.6174431e-05 -6.9097366e-07 -330.06255 0 580962 -330.06255 -330.06255 -2.2564939e-09 -1.7295339e-08 -2.1477686e-09 1.2673625e-08 -330.06255 0 Loop time of 0.659084 on 1 procs for 819 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055027575 -330.062548551 -330.062548551 Force two-norm initial, final = 1.29908 4.52904e-11 Force max component initial, final = 1.25313 2.14444e-11 Final line search alpha, max atom move = 1 2.14444e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53468 | 0.53468 | 0.53468 | 0.0 | 81.12 Neigh | 0.042687 | 0.042687 | 0.042687 | 0.0 | 6.48 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 3.23 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.05951 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580962 -330.1381 -330.1381 -344.7586 32.76619 -45.060372 -1021.9816 -330.1381 0 581000 -330.14597 -330.14597 -90.507451 42.139784 -208.44346 -105.21867 -330.14597 0 581100 -330.14628 -330.14628 1.434594 7.8907449 -7.1940805 3.6071175 -330.14628 0 581200 -330.14629 -330.14629 -1.8764311 -1.683375 -1.0234314 -2.922487 -330.14629 0 581300 -330.14629 -330.14629 -0.37569035 -0.43745319 -0.69930483 0.0096869547 -330.14629 0 581400 -330.1463 -330.1463 -0.19016083 -0.36290646 -0.04340547 -0.16417057 -330.1463 0 581500 -330.1463 -330.1463 -0.17897514 -0.093512374 -0.21235204 -0.23106101 -330.1463 0 581600 -330.1463 -330.1463 -0.12509083 -0.14273132 -0.028344326 -0.20419685 -330.1463 0 581700 -330.1463 -330.1463 0.0026013281 -0.081888695 -0.012897954 0.10259063 -330.1463 0 581800 -330.1463 -330.1463 3.986049e-06 2.2451557e-05 -2.6844462e-05 1.6351051e-05 -330.1463 0 581900 -330.1463 -330.1463 -4.1994858e-09 2.4337541e-08 -7.5238898e-07 7.1545298e-07 -330.1463 0 582000 -330.1463 -330.1463 -2.8746444e-08 -2.8702687e-08 -3.7941889e-08 -1.9594756e-08 -330.1463 0 582052 -330.1463 -330.1463 1.5773539e-09 2.1967918e-09 3.2059152e-09 -6.7064541e-10 -330.1463 0 Loop time of 0.84687 on 1 procs for 1090 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138104549 -330.14629516 -330.14629516 Force two-norm initial, final = 1.3162 6.57625e-12 Force max component initial, final = 1.26742 3.97474e-12 Final line search alpha, max atom move = 1 3.97474e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69361 | 0.69361 | 0.69361 | 0.0 | 81.90 Neigh | 0.0487 | 0.0487 | 0.0487 | 0.0 | 5.75 Comm | 0.026729 | 0.026729 | 0.026729 | 0.0 | 3.16 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.12 Other | | 0.07658 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582052 -330.22007 -330.22007 -340.07677 5.3522571 -42.460892 -983.12167 -330.22007 0 582100 -330.22797 -330.22797 -38.19785 -0.4344595 -57.09088 -57.06821 -330.22797 0 582200 -330.22824 -330.22824 37.184522 47.723868 19.43018 44.399518 -330.22824 0 582300 -330.22825 -330.22825 0.91918979 0.086609951 0.41307864 2.2578808 -330.22825 0 582400 -330.22825 -330.22825 0.0078937167 0.03971287 0.053270193 -0.069301913 -330.22825 0 582500 -330.22825 -330.22825 0.19438009 0.2800929 0.10721962 0.19582776 -330.22825 0 582600 -330.22825 -330.22825 0.034432459 0.0216179 0.038649278 0.043030198 -330.22825 0 582700 -330.22825 -330.22825 0.0014282462 0.0015941133 0.00026839725 0.0024222279 -330.22825 0 582800 -330.22825 -330.22825 8.5130721e-05 0.00013376319 3.9498025e-05 8.2130949e-05 -330.22825 0 582900 -330.22825 -330.22825 -4.078461e-08 -3.443362e-08 -4.2555068e-08 -4.5365142e-08 -330.22825 0 582970 -330.22825 -330.22825 3.4931252e-09 2.689822e-09 3.5814188e-09 4.2081347e-09 -330.22825 0 Loop time of 0.7106 on 1 procs for 918 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220074773 -330.228250068 -330.228250068 Force two-norm initial, final = 1.26791 7.81187e-12 Force max component initial, final = 1.21886 5.21842e-12 Final line search alpha, max atom move = 1 5.21842e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58269 | 0.58269 | 0.58269 | 0.0 | 82.00 Neigh | 0.040908 | 0.040908 | 0.040908 | 0.0 | 5.76 Comm | 0.022449 | 0.022449 | 0.022449 | 0.0 | 3.16 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.12 Other | | 0.06356 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582970 -330.29431 -330.29431 -320.10353 -40.708325 -35.974792 -883.62748 -330.29431 0 583000 -330.30114 -330.30114 33.089489 10.378484 45.398337 43.491647 -330.30114 0 583100 -330.3015 -330.3015 -34.862753 -38.097597 -47.011481 -19.479182 -330.3015 0 583200 -330.30153 -330.30153 -0.62937385 -1.2931938 0.9546317 -1.5495594 -330.30153 0 583300 -330.30153 -330.30153 -1.1004512 -1.5547535 -0.14988412 -1.596716 -330.30153 0 583400 -330.30153 -330.30153 -0.14689534 -0.13009385 -0.45066281 0.14007065 -330.30153 0 583500 -330.30153 -330.30153 -0.17319415 -0.029271347 -0.27398371 -0.21632739 -330.30153 0 583600 -330.30153 -330.30153 -7.2505785e-05 0.0003504803 -6.5832395e-05 -0.00050216526 -330.30153 0 583700 -330.30153 -330.30153 2.4327907e-05 2.7554122e-05 2.9592044e-05 1.5837554e-05 -330.30153 0 583800 -330.30153 -330.30153 1.2652069e-07 4.608365e-08 1.202231e-07 2.1325533e-07 -330.30153 0 583823 -330.30153 -330.30153 5.4330298e-09 5.8569616e-09 1.6955553e-09 8.7465726e-09 -330.30153 0 Loop time of 0.65204 on 1 procs for 853 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 = -330.29431034 -330.301531332 -330.301531332 Force two-norm initial, final = 1.1425 1.96638e-11 Force max component initial, final = 1.09519 1.08431e-11 Final line search alpha, max atom move = 1 1.08431e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53324 | 0.53324 | 0.53324 | 0.0 | 81.78 Neigh | 0.038568 | 0.038568 | 0.038568 | 0.0 | 5.91 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 3.17 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.05862 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583823 -330.35346 -330.35346 -266.21255 -85.148765 -18.379002 -695.10989 -330.35346 0 583900 -330.35841 -330.35841 -9.1339892 -18.041299 -1.9162603 -7.4444086 -330.35841 0 584000 -330.35851 -330.35851 -3.4561009 -3.4585114 -3.4134132 -3.4963781 -330.35851 0 584100 -330.35851 -330.35851 -0.93910266 -1.3664651 -0.11531162 -1.3355313 -330.35851 0 584200 -330.35851 -330.35851 0.0045648528 0.012959119 0.013602385 -0.012866945 -330.35851 0 584300 -330.35851 -330.35851 -0.017358878 -0.010515447 -0.023415817 -0.01814537 -330.35851 0 584346 -330.35851 -330.35851 -0.00039977143 -0.00034476326 -0.00030603644 -0.00054851458 -330.35851 0 Loop time of 0.41219 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353463589 -330.358507266 -330.358507266 Force two-norm initial, final = 0.905144 1.09367e-06 Force max component initial, final = 0.861298 6.79778e-07 Final line search alpha, max atom move = 1 6.79778e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32925 | 0.32925 | 0.32925 | 0.0 | 79.88 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 8.02 Comm | 0.013307 | 0.013307 | 0.013307 | 0.0 | 3.23 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.036 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584346 -330.39043 -330.39043 -158.40471 -101.23639 16.692635 -390.67038 -330.39043 0 584400 -330.39228 -330.39228 -15.159471 14.787202 -29.087149 -31.178465 -330.39228 0 584500 -330.39235 -330.39235 3.1017791 1.1464437 5.4207126 2.738181 -330.39235 0 584600 -330.39235 -330.39235 0.16452106 0.29202548 0.41762955 -0.21609184 -330.39235 0 584700 -330.39235 -330.39235 -1.0810581 -1.5168686 -0.38110249 -1.345203 -330.39235 0 584800 -330.39235 -330.39235 -0.0021466385 0.019448171 0.0046171254 -0.030505212 -330.39235 0 584838 -330.39235 -330.39235 -0.00038111265 -0.00090480033 -0.00051797511 0.0002794375 -330.39235 0 Loop time of 0.40051 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.390433172 -330.392353729 -330.392353729 Force two-norm initial, final = 0.522804 1.80806e-06 Force max component initial, final = 0.483953 1.12064e-06 Final line search alpha, max atom move = 1 1.12064e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32194 | 0.32194 | 0.32194 | 0.0 | 80.38 Neigh | 0.028905 | 0.028905 | 0.028905 | 0.0 | 7.22 Comm | 0.012886 | 0.012886 | 0.012886 | 0.0 | 3.22 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.12 Other | | 0.03616 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 70 Dangerous builds = 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 : 584838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584838 -330.40032 -330.40032 10.983268 -80.767263 76.31678 37.400287 -330.40032 0 584900 -330.40051 -330.40051 0.13241886 3.0307957 0.29427852 -2.9278177 -330.40051 0 585000 -330.40052 -330.40052 -0.093423747 -0.1119693 -0.047315401 -0.12098654 -330.40052 0 585100 -330.40052 -330.40052 0.1869563 0.23308223 0.25351298 0.074273701 -330.40052 0 585200 -330.40052 -330.40052 -6.4073852e-05 0.0013844332 -0.0023296234 0.00075296864 -330.40052 0 585300 -330.40052 -330.40052 1.6447375e-09 -3.67297e-10 1.1863751e-08 -6.562242e-09 -330.40052 0 585353 -330.40052 -330.40052 -8.8507772e-09 -6.9014996e-09 -9.9470193e-09 -9.7038129e-09 -330.40052 0 Loop time of 0.406096 on 1 procs for 515 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400317257 -330.40052129 -330.40052129 Force two-norm initial, final = 0.154436 2.21031e-11 Force max component initial, final = 0.100036 1.2319e-11 Final line search alpha, max atom move = 1 1.2319e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34215 | 0.34215 | 0.34215 | 0.0 | 84.25 Neigh | 0.012636 | 0.012636 | 0.012636 | 0.0 | 3.11 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 3.03 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.12 Other | | 0.03841 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 34 Dangerous builds = 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 : 585353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585353 -330.38251 -330.38251 168.99951 -76.848313 141.31644 442.53041 -330.38251 0 585400 -330.3841 -330.3841 3.2808152 4.7132944 0.856297 4.2728542 -330.3841 0 585500 -330.38415 -330.38415 0.66627782 0.39508456 0.24306057 1.3606883 -330.38415 0 585600 -330.38415 -330.38415 0.30667552 0.12217615 0.14303611 0.65481429 -330.38415 0 585700 -330.38415 -330.38415 0.033567669 0.14743683 -0.020000389 -0.02673343 -330.38415 0 585800 -330.38415 -330.38415 0.015949772 -0.012857156 0.042547935 0.018158536 -330.38415 0 585900 -330.38415 -330.38415 0.0028525375 0.0054767711 -0.0011864498 0.0042672911 -330.38415 0 585968 -330.38415 -330.38415 0.072332936 0.047919085 0.10176354 0.067316183 -330.38415 0 Loop time of 0.484781 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382514004 -330.384146523 -330.384146523 Force two-norm initial, final = 0.605314 0.000163211 Force max component initial, final = 0.548111 0.000126043 Final line search alpha, max atom move = 1 0.000126043 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40368 | 0.40368 | 0.40368 | 0.0 | 83.27 Neigh | 0.019945 | 0.019945 | 0.019945 | 0.0 | 4.11 Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 3.11 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.04537 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585968 -330.34486 -330.34486 241.89301 -103.32827 172.18777 656.81953 -330.34486 0 586000 -330.34802 -330.34802 6.1783736 -11.890704 -34.597425 65.02325 -330.34802 0 586100 -330.34816 -330.34816 -7.9688132 -6.0324939 -11.090327 -6.7836187 -330.34816 0 586200 -330.34816 -330.34816 0.077927105 0.1226678 0.15856441 -0.047450902 -330.34816 0 586300 -330.34816 -330.34816 0.17472781 0.2403964 0.11980797 0.16397907 -330.34816 0 586400 -330.34816 -330.34816 0.0015514433 0.0013722381 -0.0040017113 0.007283803 -330.34816 0 586500 -330.34816 -330.34816 -0.0002493975 -9.2407374e-06 -0.00038801453 -0.00035093722 -330.34816 0 586600 -330.34816 -330.34816 2.5971318e-06 6.5291229e-06 -3.0360922e-06 4.2983648e-06 -330.34816 0 586700 -330.34816 -330.34816 -2.2011051e-07 -2.8865801e-07 -5.0002975e-07 1.2835622e-07 -330.34816 0 586749 -330.34816 -330.34816 6.5603909e-08 7.364021e-08 3.4610606e-08 8.8560912e-08 -330.34816 0 Loop time of 0.58938 on 1 procs for 781 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344861502 -330.34816345 -330.34816345 Force two-norm initial, final = 0.883795 1.64131e-10 Force max component initial, final = 0.813624 1.09685e-10 Final line search alpha, max atom move = 1 1.09685e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49278 | 0.49278 | 0.49278 | 0.0 | 83.61 Neigh | 0.022192 | 0.022192 | 0.022192 | 0.0 | 3.77 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 3.10 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.12 Other | | 0.05534 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 586749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586749 -330.29556 -330.29556 266.84341 -127.57784 178.72166 749.38641 -330.29556 0 586800 -330.29958 -330.29958 -48.479427 -38.644287 -44.437502 -62.356492 -330.29958 0 586900 -330.29968 -330.29968 0.64593548 0.763841 0.52291078 0.65105466 -330.29968 0 587000 -330.29968 -330.29968 -0.15280012 -0.0074462336 -0.20345839 -0.24749575 -330.29968 0 587100 -330.29968 -330.29968 -0.022136283 -0.02535093 -0.014062324 -0.026995596 -330.29968 0 587196 -330.29968 -330.29968 -0.0040464297 0.0059954761 -0.0057661151 -0.01236865 -330.29968 0 Loop time of 0.353555 on 1 procs for 447 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295558392 -330.299676826 -330.299676826 Force two-norm initial, final = 1.00501 1.94787e-05 Force max component initial, final = 0.928442 1.53212e-05 Final line search alpha, max atom move = 1 1.53212e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2872 | 0.2872 | 0.2872 | 0.0 | 81.23 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 6.57 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 3.15 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.12 Other | | 0.0315 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587196 -330.24124 -330.24124 266.17946 -136.28248 170.93905 763.88181 -330.24124 0 587200 -330.24221 -330.24221 -244.52199 -397.73213 -659.66088 323.82705 -330.24221 0 587300 -330.24538 -330.24538 8.0376433 7.9175702 8.2262013 7.9691585 -330.24538 0 587400 -330.24539 -330.24539 -0.20534864 2.0114411 -1.0577973 -1.5696898 -330.24539 0 587500 -330.24539 -330.24539 0.015855163 -0.038294473 0.27641609 -0.19055613 -330.24539 0 587600 -330.24539 -330.24539 0.078345241 0.03910316 0.12404553 0.071887032 -330.24539 0 587700 -330.24539 -330.24539 0.0015266879 0.0015678987 0.0013625148 0.0016496501 -330.24539 0 587800 -330.24539 -330.24539 5.2295862e-07 3.8548919e-06 1.1659814e-05 -1.394583e-05 -330.24539 0 587814 -330.24539 -330.24539 1.560771e-06 1.6604259e-06 1.7186992e-06 1.3031878e-06 -330.24539 0 Loop time of 0.48019 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 = -330.241241407 -330.245385544 -330.245385544 Force two-norm initial, final = 1.02231 1.22024e-08 Force max component initial, final = 0.946569 4.12965e-09 Final line search alpha, max atom move = 1 4.12965e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 81.95 Neigh | 0.027 | 0.027 | 0.027 | 0.0 | 5.62 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 3.14 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.0439 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587814 -330.18722 -330.18722 251.85472 -124.14293 155.3393 724.36779 -330.18722 0 587900 -330.1908 -330.1908 -7.6622671 -2.7194391 -14.173001 -6.0943608 -330.1908 0 588000 -330.19085 -330.19085 0.10765568 -0.3090422 -0.014658167 0.6466674 -330.19085 0 588100 -330.19085 -330.19085 -0.054721883 -0.084193566 -0.17048793 0.090515845 -330.19085 0 588200 -330.19085 -330.19085 -0.0010433885 0.00081121238 0.00096289457 -0.0049042725 -330.19085 0 588300 -330.19085 -330.19085 -0.001370161 -0.0027808491 -0.00047046769 -0.00085916638 -330.19085 0 588400 -330.19085 -330.19085 -1.3741992e-05 0.00011324175 4.4435589e-05 -0.00019890332 -330.19085 0 588441 -330.19085 -330.19085 6.2737429e-06 5.4481814e-05 2.2406835e-05 -5.806742e-05 -330.19085 0 Loop time of 0.504978 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.187215426 -330.190850967 -330.190850967 Force two-norm initial, final = 0.966209 1.03931e-07 Force max component initial, final = 0.897766 7.19568e-08 Final line search alpha, max atom move = 1 7.19568e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40929 | 0.40929 | 0.40929 | 0.0 | 81.05 Neigh | 0.032155 | 0.032155 | 0.032155 | 0.0 | 6.37 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 3.23 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.04646 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588441 -330.13762 -330.13762 229.48667 -93.143091 135.43993 646.16318 -330.13762 0 588500 -330.14044 -330.14044 -12.370453 -21.462416 -10.572165 -5.0767784 -330.14044 0 588600 -330.14047 -330.14047 1.1492104 0.91180059 0.81805252 1.7177781 -330.14047 0 588700 -330.14047 -330.14047 0.089843303 0.093836978 -0.23683698 0.41252991 -330.14047 0 588800 -330.14047 -330.14047 -0.006683421 -0.015396501 -0.0064648964 0.0018111343 -330.14047 0 588900 -330.14047 -330.14047 -0.057672127 -0.022212763 -0.089798985 -0.061004631 -330.14047 0 589000 -330.14047 -330.14047 -0.00013777345 -0.00012889372 -0.00010949438 -0.00017493224 -330.14047 0 589100 -330.14047 -330.14047 -2.3277331e-06 -1.0628546e-05 -8.836782e-08 3.7337146e-06 -330.14047 0 589200 -330.14047 -330.14047 -1.6023264e-09 6.7483653e-07 -1.0039345e-06 3.2429095e-07 -330.14047 0 589239 -330.14047 -330.14047 -5.0863172e-10 6.5821987e-09 2.0264414e-09 -1.0134535e-08 -330.14047 0 Loop time of 0.629314 on 1 procs for 798 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.137624992 -330.140469623 -330.140469623 Force two-norm initial, final = 0.857524 1.86257e-11 Force max component initial, final = 0.800982 1.25613e-11 Final line search alpha, max atom move = 1 1.25613e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51996 | 0.51996 | 0.51996 | 0.0 | 82.62 Neigh | 0.03013 | 0.03013 | 0.03013 | 0.0 | 4.79 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 3.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.05837 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 78 Dangerous builds = 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 : 589239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589239 -330.0955 -330.0955 197.98156 -56.447139 111.17167 539.22014 -330.0955 0 589300 -330.09743 -330.09743 0.70330529 -16.422397 6.5053281 12.026985 -330.09743 0 589400 -330.09746 -330.09746 1.5482962 -0.014954695 3.2519545 1.4078888 -330.09746 0 589500 -330.09746 -330.09746 0.96192623 0.25268212 1.115834 1.5172625 -330.09746 0 589600 -330.09746 -330.09746 -0.76637057 -3.0585852 3.2772547 -2.5177812 -330.09746 0 589700 -330.09746 -330.09746 0.045576112 0.035653833 0.037311394 0.063763109 -330.09746 0 589800 -330.09746 -330.09746 -0.072218597 -0.030290395 -0.088585563 -0.097779834 -330.09746 0 589900 -330.09746 -330.09746 -0.0029339447 -0.0038818544 -0.0013745317 -0.0035454481 -330.09746 0 590000 -330.09746 -330.09746 -1.0322247e-07 -8.005445e-07 1.1483585e-07 3.7604126e-07 -330.09746 0 590100 -330.09746 -330.09746 4.0354102e-10 2.0101422e-09 6.1306831e-09 -6.9302023e-09 -330.09746 0 590109 -330.09746 -330.09746 -8.0164786e-09 -8.9510244e-09 -8.83257e-09 -6.2658413e-09 -330.09746 0 Loop time of 0.667762 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095499952 -330.097462109 -330.097462109 Force two-norm initial, final = 0.711779 1.95905e-11 Force max component initial, final = 0.668528 1.11003e-11 Final line search alpha, max atom move = 1 1.11003e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55973 | 0.55973 | 0.55973 | 0.0 | 83.82 Neigh | 0.023467 | 0.023467 | 0.023467 | 0.0 | 3.51 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 3.09 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.13 Other | | 0.06293 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590109 -330.06271 -330.06271 156.43942 -25.150869 82.376363 412.09276 -330.06271 0 590200 -330.06385 -330.06385 -0.25785156 0.20794508 0.38995239 -1.3714522 -330.06385 0 590300 -330.06386 -330.06386 0.61650333 -0.090143716 0.99625959 0.94339413 -330.06386 0 590400 -330.06386 -330.06386 0.13563726 0.28222196 -0.051756532 0.17644635 -330.06386 0 590500 -330.06386 -330.06386 0.0019866274 0.063788893 -0.022048382 -0.035780629 -330.06386 0 590600 -330.06386 -330.06386 0.00016661094 8.3490045e-05 0.00023951338 0.00017682939 -330.06386 0 590700 -330.06386 -330.06386 -4.2199738e-07 -5.0172113e-07 -5.8156324e-07 -1.8270776e-07 -330.06386 0 590773 -330.06386 -330.06386 5.2048953e-08 5.8818632e-08 6.044331e-08 3.6884918e-08 -330.06386 0 Loop time of 0.500235 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 = -330.062714636 -330.063856389 -330.063856389 Force two-norm initial, final = 0.541369 1.16729e-10 Force max component initial, final = 0.510992 7.4958e-11 Final line search alpha, max atom move = 1 7.4958e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41728 | 0.41728 | 0.41728 | 0.0 | 83.42 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 4.14 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.07 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04617 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590773 -330.0404 -330.0404 108.06946 -0.95314823 51.821031 273.34051 -330.0404 0 590800 -330.04088 -330.04088 -0.4325642 3.9213263 -4.4897712 -0.72924773 -330.04088 0 590900 -330.04091 -330.04091 -0.19317246 -0.29913779 -0.35480551 0.074425927 -330.04091 0 591000 -330.04091 -330.04091 0.22420427 -0.10048521 0.31046126 0.46263676 -330.04091 0 591100 -330.04091 -330.04091 -0.13777617 -0.17210069 -0.028356408 -0.21287141 -330.04091 0 591200 -330.04091 -330.04091 0.01987845 0.016172543 -0.048868469 0.092331277 -330.04091 0 591300 -330.04091 -330.04091 0.086058675 0.085025745 0.13632636 0.036823921 -330.04091 0 591400 -330.04091 -330.04091 0.0074536958 0.0015323603 0.0085126633 0.012316064 -330.04091 0 591500 -330.04091 -330.04091 0.015297128 0.011398177 0.018907493 0.015585713 -330.04091 0 591600 -330.04091 -330.04091 1.2675136e-06 1.2344612e-06 1.3000369e-06 1.2680427e-06 -330.04091 0 591611 -330.04091 -330.04091 -5.6640021e-08 -2.0778562e-06 2.0505277e-06 -1.4259157e-07 -330.04091 0 Loop time of 0.646338 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.040404669 -330.040907414 -330.040907414 Force two-norm initial, final = 0.357629 4.28311e-09 Force max component initial, final = 0.338982 2.57711e-09 Final line search alpha, max atom move = 1 2.57711e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54515 | 0.54515 | 0.54515 | 0.0 | 84.34 Neigh | 0.019121 | 0.019121 | 0.019121 | 0.0 | 2.96 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 3.07 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.06129 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 591611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591611 -330.02938 -330.02938 51.479544 6.3375047 21.79967 126.30146 -330.02938 0 591700 -330.02949 -330.02949 -0.74043217 0.7058101 -1.018155 -1.9089516 -330.02949 0 591800 -330.02949 -330.02949 -0.43258834 -0.7641698 -0.52648745 -0.0071077618 -330.02949 0 591900 -330.02949 -330.02949 -0.73694952 -1.4841123 -0.25910405 -0.4676322 -330.02949 0 592000 -330.02949 -330.02949 0.075254727 0.18104236 0.56477439 -0.52005257 -330.02949 0 592100 -330.02949 -330.02949 0.085706935 0.041469129 0.054617509 0.16103417 -330.02949 0 592200 -330.02949 -330.02949 -0.005204268 -0.014553833 -0.0050874752 0.004028504 -330.02949 0 592234 -330.02949 -330.02949 0.00011943995 0.00055050424 0.0006653921 -0.0008575765 -330.02949 0 Loop time of 0.463151 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.029378559 -330.029489884 -330.029489884 Force two-norm initial, final = 0.164963 3.353e-06 Force max component initial, final = 0.156646 1.06361e-06 Final line search alpha, max atom move = 1 1.06361e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39717 | 0.39717 | 0.39717 | 0.0 | 85.75 Neigh | 0.0075603 | 0.0075603 | 0.0075603 | 0.0 | 1.63 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 2.98 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04391 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 592234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592234 -330.02999 -330.02999 -12.67448 -5.1030504 -7.4764291 -25.443962 -330.02999 0 592300 -330.03001 -330.03001 0.079388116 -0.53351814 -0.41371072 1.1853932 -330.03001 0 592400 -330.03001 -330.03001 0.076134592 -0.054354991 0.016323825 0.26643494 -330.03001 0 592500 -330.03001 -330.03001 -0.15000897 -0.17731747 -0.11272444 -0.15998502 -330.03001 0 592600 -330.03001 -330.03001 -0.0031987259 0.075349719 0.058569779 -0.14351568 -330.03001 0 592700 -330.03001 -330.03001 0.00085084707 0.0006733481 0.0011262944 0.00075289867 -330.03001 0 592800 -330.03001 -330.03001 -6.3944293e-06 -2.4381293e-05 -8.1361973e-06 1.3334202e-05 -330.03001 0 592835 -330.03001 -330.03001 -2.8259726e-07 5.0144508e-07 -1.8124874e-07 -1.1679881e-06 -330.03001 0 Loop time of 0.423911 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 = -330.029989623 -330.030009804 -330.030009804 Force two-norm initial, final = 0.0387992 1.60155e-09 Force max component initial, final = 0.0315584 1.44866e-09 Final line search alpha, max atom move = 1 1.44866e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36578 | 0.36578 | 0.36578 | 0.0 | 86.29 Neigh | 0.0045576 | 0.0045576 | 0.0045576 | 0.0 | 1.08 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 3.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.04018 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 592835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592835 -330.0421 -330.0421 -73.114622 -10.169227 -36.326336 -172.8483 -330.0421 0 592900 -330.04234 -330.04234 2.0908624 3.2420759 0.17297832 2.857533 -330.04234 0 593000 -330.04234 -330.04234 0.48257352 1.0281813 -0.49041757 0.90995679 -330.04234 0 593100 -330.04234 -330.04234 0.81450833 0.12421709 1.1033719 1.215936 -330.04234 0 593200 -330.04234 -330.04234 0.96283699 0.89623947 1.1389788 0.85329272 -330.04234 0 593254 -330.04234 -330.04234 0.081346353 0.10671332 0.088531891 0.04879385 -330.04234 0 Loop time of 0.306099 on 1 procs for 419 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042096772 -330.042341761 -330.042341761 Force two-norm initial, final = 0.229097 0.000187708 Force max component initial, final = 0.214383 0.000132348 Final line search alpha, max atom move = 1 0.000132348 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25882 | 0.25882 | 0.25882 | 0.0 | 84.55 Neigh | 0.008862 | 0.008862 | 0.008862 | 0.0 | 2.90 Comm | 0.0093393 | 0.0093393 | 0.0093393 | 0.0 | 3.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.13 Other | | 0.02861 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 593254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593254 -330.06516 -330.06516 -123.93964 4.1617387 -64.951389 -311.02927 -330.06516 0 593300 -330.06588 -330.06588 -5.0056815 -2.8623672 15.949869 -28.104547 -330.06588 0 593400 -330.0659 -330.0659 0.060883288 -0.60858018 0.09140498 0.69982506 -330.0659 0 593500 -330.0659 -330.0659 0.68031035 0.74099194 0.67768882 0.62225031 -330.0659 0 593600 -330.0659 -330.0659 -0.016024884 -0.1885289 -0.1509752 0.29142944 -330.0659 0 593700 -330.0659 -330.0659 0.0041138694 0.0048699532 0.0026789337 0.0047927213 -330.0659 0 593800 -330.0659 -330.0659 3.2609682e-05 0.0003211767 -0.00010273885 -0.0001206088 -330.0659 0 593900 -330.0659 -330.0659 4.9343763e-06 1.2475083e-05 -4.5046219e-05 4.7374264e-05 -330.0659 0 594000 -330.0659 -330.0659 -3.3354397e-07 -3.0649672e-07 -3.1255983e-07 -3.8157535e-07 -330.0659 0 594100 -330.0659 -330.0659 1.1074113e-09 2.535293e-09 -1.6893504e-09 2.4762914e-09 -330.0659 0 594117 -330.0659 -330.0659 -1.7920752e-09 -3.0410188e-09 8.6783774e-10 -3.2030445e-09 -330.0659 0 Loop time of 0.626749 on 1 procs for 863 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.065155218 -330.065898876 -330.065898876 Force two-norm initial, final = 0.409866 6.2159e-12 Force max component initial, final = 0.385744 3.97257e-12 Final line search alpha, max atom move = 1 3.97257e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53218 | 0.53218 | 0.53218 | 0.0 | 84.91 Neigh | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.61 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 3.04 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.13 Other | | 0.05821 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 594117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594117 -330.09836 -330.09836 -168.88243 26.724739 -92.701605 -440.67043 -330.09836 0 594200 -330.09983 -330.09983 -0.78818001 -1.5534197 -0.42843535 -0.38268493 -330.09983 0 594300 -330.09984 -330.09984 -0.42219586 -0.39314029 -0.87449453 0.0010472367 -330.09984 0 594400 -330.09984 -330.09984 -0.15199721 0.036817866 -0.26089153 -0.23191797 -330.09984 0 594500 -330.09984 -330.09984 -0.84680067 -1.0339696 -0.68874395 -0.8176885 -330.09984 0 594600 -330.09984 -330.09984 -0.084665451 -0.040377771 -0.1271185 -0.086500081 -330.09984 0 594700 -330.09984 -330.09984 -0.00058179913 -0.002992105 0.00093018095 0.00031652667 -330.09984 0 594800 -330.09984 -330.09984 -0.00015655133 -0.00048317242 -3.1846776e-05 4.5365192e-05 -330.09984 0 594825 -330.09984 -330.09984 6.0925741e-07 -0.00025758001 0.00034774519 -8.8337413e-05 -330.09984 0 Loop time of 0.54949 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098364777 -330.099835422 -330.099835422 Force two-norm initial, final = 0.580656 5.82311e-07 Force max component initial, final = 0.54647 4.31178e-07 Final line search alpha, max atom move = 1 4.31178e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45733 | 0.45733 | 0.45733 | 0.0 | 83.23 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 4.03 Comm | 0.017271 | 0.017271 | 0.017271 | 0.0 | 3.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.13 Other | | 0.05189 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594825 -330.1406 -330.1406 -206.53354 54.023636 -116.56186 -557.06239 -330.1406 0 594900 -330.14293 -330.14293 -32.51608 -69.578108 -35.829099 7.8589678 -330.14293 0 595000 -330.14294 -330.14294 -0.5747284 -0.56595212 -0.24493712 -0.91329596 -330.14294 0 595100 -330.14294 -330.14294 -1.2964441 -1.1521482 -0.72929485 -2.0078891 -330.14294 0 595200 -330.14294 -330.14294 0.045446565 0.013885497 0.06623371 0.056220488 -330.14294 0 595280 -330.14294 -330.14294 0.001771521 6.7029666e-05 0.0071702441 -0.0019227107 -330.14294 0 Loop time of 0.332711 on 1 procs for 455 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140597546 -330.142944628 -330.142944628 Force two-norm initial, final = 0.734728 1.24509e-05 Force max component initial, final = 0.690707 8.88913e-06 Final line search alpha, max atom move = 1 8.88913e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.27258 | 0.27258 | 0.0 | 81.93 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 5.71 Comm | 0.010583 | 0.010583 | 0.010583 | 0.0 | 3.18 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.12 Other | | 0.03008 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 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 : 595280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595280 -330.18987 -330.18987 -233.81881 84.163651 -135.48956 -650.13053 -330.18987 0 595300 -330.19283 -330.19283 -18.491449 5.9714931 -38.262933 -23.182908 -330.19283 0 595400 -330.19309 -330.19309 -1.2620718 -5.436412 7.3773637 -5.7271671 -330.19309 0 595500 -330.1931 -330.1931 -0.0018627488 -0.02349253 0.21309209 -0.19518781 -330.1931 0 595600 -330.1931 -330.1931 0.23453481 0.27476996 0.15671396 0.27212051 -330.1931 0 595700 -330.1931 -330.1931 0.0086035006 -0.10350581 0.033669577 0.095646734 -330.1931 0 595800 -330.1931 -330.1931 0.020203454 0.026011326 0.013942731 0.020656304 -330.1931 0 595900 -330.1931 -330.1931 0.0029311021 0.0049760974 -0.0052761704 0.0090933794 -330.1931 0 595909 -330.1931 -330.1931 -0.0050540567 -0.0078093641 -0.0064310853 -0.00092172085 -330.1931 0 Loop time of 0.522176 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.189870357 -330.193100093 -330.193100093 Force two-norm initial, final = 0.859328 1.3722e-05 Force max component initial, final = 0.805962 9.67755e-06 Final line search alpha, max atom move = 1 9.67755e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42583 | 0.42583 | 0.42583 | 0.0 | 81.55 Neigh | 0.029816 | 0.029816 | 0.029816 | 0.0 | 5.71 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 3.21 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.04898 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595909 -330.24301 -330.24301 -250.46238 106.2181 -150.75206 -706.85316 -330.24301 0 596000 -330.24688 -330.24688 -1.0330012 -3.1583471 3.0734674 -3.0141238 -330.24688 0 596100 -330.24693 -330.24693 -0.43999402 -5.1595206 2.4416367 1.3979018 -330.24693 0 596200 -330.24693 -330.24693 0.25443776 0.2585279 0.15940502 0.34538035 -330.24693 0 596300 -330.24693 -330.24693 -0.059757871 -0.05590374 -0.049051609 -0.074318266 -330.24693 0 596400 -330.24693 -330.24693 -0.021329953 -0.028305606 -0.0091261269 -0.026558125 -330.24693 0 596500 -330.24693 -330.24693 -0.00022595565 -0.0015104471 0.0014394091 -0.00060682891 -330.24693 0 596600 -330.24693 -330.24693 -2.462462e-05 -2.1791038e-05 -1.1672809e-05 -4.0410012e-05 -330.24693 0 596700 -330.24693 -330.24693 -1.9951611e-08 -1.8947805e-08 -1.8430112e-08 -2.2476915e-08 -330.24693 0 596740 -330.24693 -330.24693 -3.8048104e-08 -3.7060609e-08 -2.5448693e-08 -5.1635011e-08 -330.24693 0 Loop time of 0.623409 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.243011702 -330.246928381 -330.246928381 Force two-norm initial, final = 0.937245 8.92494e-11 Force max component initial, final = 0.876109 6.40103e-11 Final line search alpha, max atom move = 1 6.40103e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50818 | 0.50818 | 0.50818 | 0.0 | 81.52 Neigh | 0.037429 | 0.037429 | 0.037429 | 0.0 | 6.00 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 3.25 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.12 Other | | 0.05667 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596740 -330.29548 -330.29548 -252.44347 114.55976 -161.50357 -710.3866 -330.29548 0 596800 -330.2995 -330.2995 -16.973432 -17.356052 -45.277837 11.713593 -330.2995 0 596900 -330.29961 -330.29961 -0.98299425 7.5943709 -14.321176 3.7778226 -330.29961 0 597000 -330.29962 -330.29962 -1.0008343 -1.7322878 -1.089574 -0.180641 -330.29962 0 597100 -330.29962 -330.29962 -0.083948453 0.22210916 -0.45899252 -0.014961998 -330.29962 0 597200 -330.29962 -330.29962 -0.22691024 -0.14508197 -0.22390882 -0.31173993 -330.29962 0 597300 -330.29962 -330.29962 0.10053107 0.12312658 0.091810099 0.086656529 -330.29962 0 597400 -330.29962 -330.29962 -0.0020817819 0.0038398617 -0.063404067 0.05331886 -330.29962 0 597500 -330.29962 -330.29962 0.001677661 0.002642623 0.0022032541 0.00018710595 -330.29962 0 597600 -330.29962 -330.29962 -6.4923504e-07 -4.4734031e-07 -8.3897202e-07 -6.613928e-07 -330.29962 0 597682 -330.29962 -330.29962 -6.2285473e-09 -2.4405038e-09 -9.9768632e-09 -6.2682748e-09 -330.29962 0 Loop time of 0.733415 on 1 procs for 942 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295478397 -330.29961907 -330.29961907 Force two-norm initial, final = 0.9463 1.57544e-11 Force max component initial, final = 0.880306 1.23618e-11 Final line search alpha, max atom move = 1 1.23618e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58883 | 0.58883 | 0.58883 | 0.0 | 80.29 Neigh | 0.053193 | 0.053193 | 0.053193 | 0.0 | 7.25 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 3.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.12 Other | | 0.06662 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597682 -330.34108 -330.34108 -231.65731 111.7296 -163.54997 -643.15155 -330.34108 0 597700 -330.34432 -330.34432 -43.515143 -62.931287 -61.248794 -6.3653481 -330.34432 0 597800 -330.3447 -330.3447 -13.399508 -11.105221 -15.031923 -14.06138 -330.3447 0 597900 -330.34472 -330.34472 -0.23803186 -0.020832555 0.026655298 -0.71991833 -330.34472 0 598000 -330.34472 -330.34472 -0.95444203 -1.3837901 -0.59735837 -0.88217767 -330.34472 0 598100 -330.34472 -330.34472 -0.13386857 0.012401841 -0.30411027 -0.10989729 -330.34472 0 598200 -330.34472 -330.34472 -0.0017394986 -0.003992956 -0.0002090154 -0.0010165245 -330.34472 0 598300 -330.34472 -330.34472 -0.013608791 -0.017173268 -0.00588144 -0.017771664 -330.34472 0 598400 -330.34472 -330.34472 -0.00050907238 -0.0003245892 -0.00057439604 -0.00062823191 -330.34472 0 598500 -330.34472 -330.34472 -1.6653107e-07 -1.8122152e-07 -1.4316994e-07 -1.7520175e-07 -330.34472 0 598547 -330.34472 -330.34472 1.0242542e-09 1.519135e-09 -1.4247173e-09 2.9783451e-09 -330.34472 0 Loop time of 0.671732 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 = -330.341075214 -330.344717718 -330.344717718 Force two-norm initial, final = 0.863971 6.10503e-12 Force max component initial, final = 0.796824 3.69069e-12 Final line search alpha, max atom move = 1 3.69069e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55537 | 0.55537 | 0.55537 | 0.0 | 82.68 Neigh | 0.031025 | 0.031025 | 0.031025 | 0.0 | 4.62 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 3.16 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.12 Other | | 0.06309 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598547 -330.37214 -330.37214 -176.66437 103.51638 -150.23531 -483.2742 -330.37214 0 598600 -330.37434 -330.37434 6.7664166 3.8076464 13.394072 3.0975316 -330.37434 0 598700 -330.37445 -330.37445 1.8844485 0.43993638 1.0216091 4.1918 -330.37445 0 598800 -330.37445 -330.37445 0.083173177 -0.32504218 -1.2672933 1.8418551 -330.37445 0 598900 -330.37445 -330.37445 3.9996521 4.779919 4.7290421 2.4899952 -330.37445 0 599000 -330.37445 -330.37445 0.046587522 0.00088633193 0.10726265 0.03161358 -330.37445 0 599100 -330.37445 -330.37445 -0.0046950608 -0.00013355579 0.00076118617 -0.014712813 -330.37445 0 599200 -330.37445 -330.37445 -0.0078015542 -0.011741738 -0.0078020811 -0.003860843 -330.37445 0 599300 -330.37445 -330.37445 0.00038395958 0.00040895833 0.00040775726 0.00033516314 -330.37445 0 599400 -330.37445 -330.37445 6.2906466e-09 6.0329657e-08 -6.2020354e-08 2.0562637e-08 -330.37445 0 599431 -330.37445 -330.37445 -5.3143741e-09 3.7450717e-10 -2.8495376e-09 -1.3468092e-08 -330.37445 0 Loop time of 0.697808 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372140052 -330.374452281 -330.374452281 Force two-norm initial, final = 0.66342 2.59546e-11 Force max component initial, final = 0.598632 1.66855e-11 Final line search alpha, max atom move = 1 1.66855e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57195 | 0.57195 | 0.57195 | 0.0 | 81.96 Neigh | 0.037203 | 0.037203 | 0.037203 | 0.0 | 5.33 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 3.21 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.12 Other | | 0.06518 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599431 -330.38096 -330.38096 -69.498166 102.10921 -113.63523 -196.96848 -330.38096 0 599500 -330.38152 -330.38152 -12.414791 -19.658186 -18.830767 1.2445817 -330.38152 0 599600 -330.38154 -330.38154 -0.75067105 0.19669726 1.0484847 -3.4971951 -330.38154 0 599700 -330.38154 -330.38154 -0.27810581 0.23854917 0.061649932 -1.1345165 -330.38154 0 599800 -330.38154 -330.38154 -0.10070556 0.36839577 -0.039253139 -0.6312593 -330.38154 0 599900 -330.38154 -330.38154 -0.0070866443 0.0027998953 -0.027446722 0.0033868936 -330.38154 0 600000 -330.38154 -330.38154 -6.5202183e-05 -8.8171775e-05 -4.7448988e-05 -5.9985784e-05 -330.38154 0 600083 -330.38154 -330.38154 1.1976254e-06 3.9961079e-06 -1.8569779e-06 1.4537462e-06 -330.38154 0 Loop time of 0.526702 on 1 procs for 652 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380964001 -330.381539421 -330.381539421 Force two-norm initial, final = 0.319767 5.76423e-09 Force max component initial, final = 0.243947 4.94785e-09 Final line search alpha, max atom move = 1 4.94785e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43503 | 0.43503 | 0.43503 | 0.0 | 82.60 Neigh | 0.02415 | 0.02415 | 0.02415 | 0.0 | 4.59 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 3.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.05016 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600083 -330.36145 -330.36145 142.55189 153.15437 -53.209806 327.71112 -330.36145 0 600100 -330.36246 -330.36246 -27.981779 -1.3130279 -31.962478 -50.669832 -330.36246 0 600200 -330.36257 -330.36257 -4.0736573 -5.6775082 -1.9029652 -4.6404985 -330.36257 0 600300 -330.36258 -330.36258 -0.44835549 -0.53563166 -0.62137301 -0.18806181 -330.36258 0 600400 -330.36258 -330.36258 -0.054752403 -0.010538673 -0.1224968 -0.03122174 -330.36258 0 600500 -330.36258 -330.36258 -0.0033899999 0.0013403661 0.040766512 -0.052276878 -330.36258 0 600541 -330.36258 -330.36258 0.0054010608 0.032647681 -0.000929177 -0.015515322 -330.36258 0 Loop time of 0.377771 on 1 procs for 458 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361452509 -330.362579864 -330.362579864 Force two-norm initial, final = 0.471144 4.86614e-05 Force max component initial, final = 0.405846 4.04337e-05 Final line search alpha, max atom move = 1 4.04337e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30163 | 0.30163 | 0.30163 | 0.0 | 79.84 Neigh | 0.028313 | 0.028313 | 0.028313 | 0.0 | 7.49 Comm | 0.0124 | 0.0124 | 0.0124 | 0.0 | 3.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03489 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600541 -330.31358 -330.31358 335.02279 177.06379 -0.82753747 828.83211 -330.31358 0 600600 -330.31856 -330.31856 -65.40322 -100.91633 -30.330268 -64.963063 -330.31856 0 600700 -330.31867 -330.31867 -0.11004907 -0.11857979 -0.063770101 -0.14779731 -330.31867 0 600800 -330.31867 -330.31867 0.5638978 -0.28102315 1.2573396 0.71537692 -330.31867 0 600900 -330.31867 -330.31867 0.1075743 0.099899902 0.021832437 0.20099057 -330.31867 0 601000 -330.31867 -330.31867 0.25177145 0.54359659 0.067745232 0.14397252 -330.31867 0 601100 -330.31867 -330.31867 0.18963367 0.23198884 0.069858261 0.26705391 -330.31867 0 601200 -330.31867 -330.31867 0.017211392 -0.041433804 0.04244297 0.050625011 -330.31867 0 601300 -330.31867 -330.31867 -0.020107902 0.024468423 0.017887212 -0.10267934 -330.31867 0 601400 -330.31867 -330.31867 0.00034077963 0.00022067334 0.00039281337 0.00040885217 -330.31867 0 601500 -330.31867 -330.31867 1.2922991e-06 3.0271033e-06 4.6093434e-06 -3.7595495e-06 -330.31867 0 601600 -330.31867 -330.31867 -1.3110519e-07 -9.9370193e-08 -1.8011127e-07 -1.1383409e-07 -330.31867 0 601645 -330.31867 -330.31867 -1.3136947e-07 -1.2177738e-07 -1.2599949e-07 -1.4633156e-07 -330.31867 0 Loop time of 0.85658 on 1 procs for 1104 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313581117 -330.318673466 -330.318673466 Force two-norm initial, final = 1.09007 2.83319e-10 Force max component initial, final = 1.02657 1.81212e-10 Final line search alpha, max atom move = 1 1.81212e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71285 | 0.71285 | 0.71285 | 0.0 | 83.22 Neigh | 0.033821 | 0.033821 | 0.033821 | 0.0 | 3.95 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 3.12 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.03 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.13 Other | | 0.08185 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 80 Dangerous builds = 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 : 601645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601645 -330.24738 -330.24738 410.24013 121.40358 29.950941 1079.3659 -330.24738 0 601700 -330.25535 -330.25535 -9.7581 16.504055 -20.507903 -25.270452 -330.25535 0 601800 -330.25544 -330.25544 4.3488063 6.2778697 5.6695879 1.0989612 -330.25544 0 601900 -330.25545 -330.25545 0.21521916 -0.035798339 2.1448619 -1.4634061 -330.25545 0 602000 -330.25545 -330.25545 -0.36478989 -0.37121167 -0.28994382 -0.43321418 -330.25545 0 602100 -330.25545 -330.25545 -1.0380952e-05 0.001536199 0.0011105615 -0.0026779034 -330.25545 0 602200 -330.25545 -330.25545 4.61823e-05 1.6051717e-05 6.5670439e-05 5.6824743e-05 -330.25545 0 602300 -330.25545 -330.25545 -1.0754814e-06 -1.0350029e-06 -1.1123487e-06 -1.0790925e-06 -330.25545 0 602400 -330.25545 -330.25545 4.4002268e-09 -3.331278e-09 1.8294841e-09 1.4702474e-08 -330.25545 0 Loop time of 0.611015 on 1 procs for 755 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.24738132 -330.255447043 -330.255447043 Force two-norm initial, final = 1.39903 2.38444e-11 Force max component initial, final = 1.3372 1.82106e-11 Final line search alpha, max atom move = 1 1.82106e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49312 | 0.49312 | 0.49312 | 0.0 | 80.71 Neigh | 0.040473 | 0.040473 | 0.040473 | 0.0 | 6.62 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 3.25 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.05668 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602400 -330.17091 -330.17091 426.63066 46.380012 44.310091 1189.2019 -330.17091 0 602500 -330.18023 -330.18023 -11.089302 -20.055922 -2.771692 -10.440293 -330.18023 0 602600 -330.18032 -330.18032 -0.1326467 -0.72718463 1.4602321 -1.1309876 -330.18032 0 602700 -330.18032 -330.18032 0.003916818 0.19151801 -0.10346413 -0.076303427 -330.18032 0 602800 -330.18032 -330.18032 -0.063514966 0.054434006 -0.027021176 -0.21795773 -330.18032 0 602900 -330.18032 -330.18032 -0.033878113 0.0051760941 -0.060672092 -0.04613834 -330.18032 0 603000 -330.18032 -330.18032 -5.9458706e-05 -9.7046375e-05 -0.00023606646 0.00015473672 -330.18032 0 603100 -330.18032 -330.18032 -4.7042206e-06 -1.8866679e-05 -1.6735682e-05 2.14897e-05 -330.18032 0 603200 -330.18032 -330.18032 2.0287023e-08 3.0517208e-08 1.0629923e-08 1.9713939e-08 -330.18032 0 603234 -330.18032 -330.18032 -3.0612834e-09 1.6983227e-09 1.9696354e-09 -1.2851808e-08 -330.18032 0 Loop time of 0.636708 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 = -330.170914164 -330.180321332 -330.180321332 Force two-norm initial, final = 1.53376 1.97322e-11 Force max component initial, final = 1.4737 1.59227e-11 Final line search alpha, max atom move = 1 1.59227e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52734 | 0.52734 | 0.52734 | 0.0 | 82.82 Neigh | 0.029097 | 0.029097 | 0.029097 | 0.0 | 4.57 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.12 Other | | 0.05923 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603234 -330.09062 -330.09062 416.54906 -15.015094 49.86537 1214.7969 -330.09062 0 603300 -330.09992 -330.09992 14.929095 79.932882 1.5020163 -36.647614 -330.09992 0 603400 -330.10011 -330.10011 0.342828 -0.28151392 0.70114106 0.60885686 -330.10011 0 603500 -330.10011 -330.10011 0.661508 0.033749643 1.7867133 0.1640611 -330.10011 0 603600 -330.10011 -330.10011 0.037146648 0.12708571 -0.098114874 0.082469111 -330.10011 0 603700 -330.10011 -330.10011 -0.0002991997 0.0047812391 -0.0068426209 0.0011637827 -330.10011 0 603800 -330.10011 -330.10011 -1.7321337e-05 -0.0003072901 0.0001910159 6.431019e-05 -330.10011 0 603900 -330.10011 -330.10011 -7.2791317e-07 -4.3413319e-06 -1.1239913e-06 3.2815837e-06 -330.10011 0 604000 -330.10011 -330.10011 2.1798948e-08 4.4613823e-07 2.0937378e-07 -5.9011516e-07 -330.10011 0 604100 -330.10011 -330.10011 -1.0800237e-08 -8.71245e-09 -1.2568214e-08 -1.1120046e-08 -330.10011 0 604118 -330.10011 -330.10011 -5.5763399e-10 -1.1841226e-09 -2.7955025e-09 2.3067231e-09 -330.10011 0 Loop time of 0.636369 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.090617294 -330.100114933 -330.100114933 Force two-norm initial, final = 1.56518 5.16822e-12 Force max component initial, final = 1.50587 3.46628e-12 Final line search alpha, max atom move = 1 3.46628e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53266 | 0.53266 | 0.53266 | 0.0 | 83.70 Neigh | 0.02415 | 0.02415 | 0.02415 | 0.0 | 3.80 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 3.10 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.12 Other | | 0.05894 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 604118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604118 -330.01183 -330.01183 396.94637 -47.585306 52.915437 1185.509 -330.01183 0 604200 -330.0205 -330.0205 13.162028 -0.56057243 24.339163 15.707493 -330.0205 0 604300 -330.0206 -330.0206 -0.099024886 -0.14995979 -0.061332844 -0.08578202 -330.0206 0 604400 -330.0206 -330.0206 -0.0077747979 0.00045978243 -0.0088699605 -0.014914216 -330.0206 0 604500 -330.0206 -330.0206 0.083109331 0.090832879 0.085519119 0.072975994 -330.0206 0 604600 -330.0206 -330.0206 0.001856281 0.0023836425 0.0016943051 0.0014908954 -330.0206 0 604700 -330.0206 -330.0206 -0.00040876665 -0.0004227003 -0.00016269716 -0.00064090249 -330.0206 0 604745 -330.0206 -330.0206 -2.017917e-06 3.7347224e-05 -3.5575084e-05 -7.8258909e-06 -330.0206 0 Loop time of 0.504846 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011825358 -330.020595983 -330.020595983 Force two-norm initial, final = 1.52743 6.67818e-08 Force max component initial, final = 1.47001 4.63351e-08 Final line search alpha, max atom move = 1 4.63351e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40366 | 0.40366 | 0.40366 | 0.0 | 79.96 Neigh | 0.036844 | 0.036844 | 0.036844 | 0.0 | 7.30 Comm | 0.016666 | 0.016666 | 0.016666 | 0.0 | 3.30 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.04692 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 93 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604745 -329.99074 -329.99074 136.06038 46.296742 -38.835663 400.72007 -329.99074 0 604800 -329.99172 -329.99172 14.734883 14.856537 17.807574 11.540538 -329.99172 0 604900 -329.99174 -329.99174 0.73806889 3.6014234 -2.1549397 0.76772297 -329.99174 0 605000 -329.99175 -329.99175 0.46011409 0.5255281 -0.42226105 1.2770752 -329.99175 0 605100 -329.99175 -329.99175 -0.022825368 -0.030260963 -0.044286251 0.0060711101 -329.99175 0 605200 -329.99175 -329.99175 -0.0017430965 1.1550031e-05 -0.00098289574 -0.0042579438 -329.99175 0 605300 -329.99175 -329.99175 -0.00018635534 -0.0004337814 -0.00030121245 0.00017592783 -329.99175 0 605400 -329.99175 -329.99175 -6.0081427e-06 1.289188e-06 2.1189021e-06 -2.1432518e-05 -329.99175 0 605500 -329.99175 -329.99175 -2.0276861e-07 -1.9496283e-07 -2.4714969e-07 -1.6619331e-07 -329.99175 0 605540 -329.99175 -329.99175 -6.5583137e-09 -8.9120116e-09 -6.9732902e-09 -3.7896394e-09 -329.99175 0 Loop time of 0.589249 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.990737619 -329.991746054 -329.991746054 Force two-norm initial, final = 0.519773 1.72979e-11 Force max component initial, final = 0.497035 1.10553e-11 Final line search alpha, max atom move = 1 1.10553e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 82.95 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 4.49 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.13 Other | | 0.05456 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605540 -329.90864 -329.90864 385.62617 -40.749894 53.82801 1143.8004 -329.90864 0 605600 -329.91629 -329.91629 -10.626753 -31.271877 6.873893 -7.4822733 -329.91629 0 605700 -329.91648 -329.91648 -0.16877452 -0.20952415 -0.17822226 -0.11857714 -329.91648 0 605800 -329.91648 -329.91648 -0.050483097 0.11184967 -0.042171257 -0.2211277 -329.91648 0 605900 -329.91648 -329.91648 1.1129686 1.1736122 0.91508644 1.2502072 -329.91648 0 606000 -329.91648 -329.91648 0.011092636 -0.070312711 0.037112317 0.066478302 -329.91648 0 606100 -329.91648 -329.91648 -0.023847496 -0.016338063 -0.038273604 -0.016930822 -329.91648 0 606200 -329.91648 -329.91648 -0.00042084345 -0.00032753234 0.00022801525 -0.0011630133 -329.91648 0 606300 -329.91648 -329.91648 1.0029528e-06 1.0095008e-06 8.8253091e-07 1.1168267e-06 -329.91648 0 606381 -329.91648 -329.91648 -6.821888e-09 -1.9548303e-09 -9.925245e-09 -8.5855888e-09 -329.91648 0 Loop time of 0.660557 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908639371 -329.916479263 -329.916479263 Force two-norm initial, final = 1.47176 3.29346e-11 Force max component initial, final = 1.41888 1.23156e-11 Final line search alpha, max atom move = 1 1.23156e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5479 | 0.5479 | 0.5479 | 0.0 | 82.94 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 4.31 Comm | 0.020765 | 0.020765 | 0.020765 | 0.0 | 3.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.13 Other | | 0.06243 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606381 -329.84426 -329.84426 341.03396 -46.132857 48.637108 1020.5976 -329.84426 0 606400 -329.84996 -329.84996 25.27217 20.280339 28.511816 27.024356 -329.84996 0 606500 -329.85036 -329.85036 1.4731801 2.3954033 1.2559973 0.76813986 -329.85036 0 606600 -329.85037 -329.85037 -0.38851353 -0.12126188 -0.54077038 -0.50350835 -329.85037 0 606700 -329.85038 -329.85038 -0.033206449 -0.16639945 -0.17747341 0.24425351 -329.85038 0 606800 -329.85038 -329.85038 0.0017644515 0.0017077327 -0.00010697073 0.0036925924 -329.85038 0 606900 -329.85038 -329.85038 -1.1197793e-06 -1.2356098e-06 -1.1831383e-06 -9.4058984e-07 -329.85038 0 606993 -329.85038 -329.85038 -3.8887728e-09 -7.1998272e-09 -1.9988408e-09 -2.4676505e-09 -329.85038 0 Loop time of 0.485923 on 1 procs for 612 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.844262473 -329.850375215 -329.850375215 Force two-norm initial, final = 1.31283 1.39037e-11 Force max component initial, final = 1.26644 8.93807e-12 Final line search alpha, max atom move = 1 8.93807e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38452 | 0.38452 | 0.38452 | 0.0 | 79.13 Neigh | 0.041465 | 0.041465 | 0.041465 | 0.0 | 8.53 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 3.31 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.12 Other | | 0.04316 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606993 -329.79 -329.79 282.9137 -57.388945 37.028719 869.10131 -329.79 0 607000 -329.79297 -329.79297 -32.28183 -14.752744 6.3565724 -88.44932 -329.79297 0 607100 -329.79436 -329.79436 8.7527729 15.273847 -1.6921451 12.676617 -329.79436 0 607200 -329.79437 -329.79437 2.2656967 1.1928952 2.1519302 3.4522646 -329.79437 0 607300 -329.79437 -329.79437 0.20061542 0.31329187 0.057503645 0.23105075 -329.79437 0 607400 -329.79437 -329.79437 0.079964748 0.074711588 0.11009137 0.055091288 -329.79437 0 607500 -329.79437 -329.79437 0.00084942148 0.0018919046 0.0041786304 -0.0035222706 -329.79437 0 607600 -329.79437 -329.79437 1.2347263e-05 3.6054593e-05 -4.3141951e-05 4.4129146e-05 -329.79437 0 607690 -329.79437 -329.79437 9.5419199e-06 1.6051405e-05 -3.8208473e-06 1.6395202e-05 -329.79437 0 Loop time of 0.527578 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.790001558 -329.794369195 -329.794369195 Force two-norm initial, final = 1.11837 3.18271e-08 Force max component initial, final = 1.07876 2.0348e-08 Final line search alpha, max atom move = 1 2.0348e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4348 | 0.4348 | 0.4348 | 0.0 | 82.41 Neigh | 0.026393 | 0.026393 | 0.026393 | 0.0 | 5.00 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 3.20 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.04875 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607690 -329.7456 -329.7456 222.64867 -61.73842 25.085974 704.59845 -329.7456 0 607700 -329.74796 -329.74796 5.8167871 -317.35943 89.221263 245.58853 -329.74796 0 607800 -329.74845 -329.74845 1.6169594 -2.1205333 1.0100108 5.9614007 -329.74845 0 607900 -329.74845 -329.74845 -1.0811213 -1.6677487 -1.0998486 -0.47576656 -329.74845 0 608000 -329.74845 -329.74845 -0.42725267 -0.40261397 -0.26115734 -0.6179867 -329.74845 0 608100 -329.74845 -329.74845 -0.011024719 -0.0033785979 -0.056539914 0.026844354 -329.74845 0 608179 -329.74845 -329.74845 0.00089945392 -0.0024148496 0.0099214334 -0.004808222 -329.74845 0 Loop time of 0.386884 on 1 procs for 489 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.745604549 -329.748454168 -329.748454168 Force two-norm initial, final = 0.907607 2.5824e-05 Force max component initial, final = 0.874781 1.232e-05 Final line search alpha, max atom move = 1 1.232e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30773 | 0.30773 | 0.30773 | 0.0 | 79.54 Neigh | 0.03152 | 0.03152 | 0.03152 | 0.0 | 8.15 Comm | 0.01264 | 0.01264 | 0.01264 | 0.0 | 3.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.03446 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608179 -329.71091 -329.71091 169.7264 -45.876741 16.292846 538.76311 -329.71091 0 608200 -329.71242 -329.71242 61.707992 24.288121 64.96061 95.875246 -329.71242 0 608300 -329.71258 -329.71258 1.6401939 1.3664638 2.3224919 1.2316261 -329.71258 0 608400 -329.71258 -329.71258 1.1285978 2.2302866 0.93163049 0.2238762 -329.71258 0 608500 -329.71258 -329.71258 0.059257902 0.014193641 0.16533602 -0.0017559592 -329.71258 0 608600 -329.71258 -329.71258 0.02393986 0.049179267 0.0061166453 0.016523668 -329.71258 0 608700 -329.71258 -329.71258 1.8142619e-05 0.00075096852 -0.00049311018 -0.00020343048 -329.71258 0 608800 -329.71258 -329.71258 -2.2467943e-06 -4.3243936e-06 -7.739306e-07 -1.6420588e-06 -329.71258 0 608900 -329.71258 -329.71258 1.2830753e-07 1.1902406e-07 1.3732318e-07 1.2857536e-07 -329.71258 0 608933 -329.71258 -329.71258 -4.1253152e-08 -1.6798351e-08 -2.889229e-08 -7.8068814e-08 -329.71258 0 Loop time of 0.599827 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.710913398 -329.712582277 -329.712582277 Force two-norm initial, final = 0.693726 1.20191e-10 Force max component initial, final = 0.669018 9.69366e-11 Final line search alpha, max atom move = 1 9.69366e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49455 | 0.49455 | 0.49455 | 0.0 | 82.45 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 4.82 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 3.16 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.14 Other | | 0.05639 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608933 -329.6863 -329.6863 124.07715 -13.094834 10.23588 375.09039 -329.6863 0 609000 -329.68711 -329.68711 -4.2965113 -2.7176826 -0.20788278 -9.9639685 -329.68711 0 609100 -329.68712 -329.68712 -0.061256355 0.94287413 -1.5206189 0.3939757 -329.68712 0 609200 -329.68712 -329.68712 0.083688332 0.43915634 -0.13430261 -0.053788737 -329.68712 0 609300 -329.68712 -329.68712 -0.12295172 -0.19038493 -0.076748901 -0.10172133 -329.68712 0 609400 -329.68712 -329.68712 0.00031286716 -0.0002200633 0.00047799395 0.00068067081 -329.68712 0 609500 -329.68712 -329.68712 0.00011689576 0.00014482324 0.00010062345 0.00010524059 -329.68712 0 609600 -329.68712 -329.68712 7.106322e-08 -8.2208562e-08 4.0910406e-07 -1.1370584e-07 -329.68712 0 609681 -329.68712 -329.68712 -1.0076597e-09 6.2270139e-08 -9.7337406e-09 -5.5559378e-08 -329.68712 0 Loop time of 0.551847 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686301206 -329.687121505 -329.687121505 Force two-norm initial, final = 0.481731 1.07626e-10 Force max component initial, final = 0.465843 7.73467e-11 Final line search alpha, max atom move = 1 7.73467e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45374 | 0.45374 | 0.45374 | 0.0 | 82.22 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 5.48 Comm | 0.017322 | 0.017322 | 0.017322 | 0.0 | 3.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.04975 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609681 -329.6725 -329.6725 75.131811 11.148164 5.2763523 208.97092 -329.6725 0 609700 -329.67275 -329.67275 -1.8232922 -0.56233421 -0.85162313 -4.0559192 -329.67275 0 609800 -329.67276 -329.67276 0.2296817 1.1094734 -1.3653074 0.9448791 -329.67276 0 609900 -329.67277 -329.67277 0.040783051 0.082249688 0.029546502 0.010552963 -329.67277 0 610000 -329.67277 -329.67277 0.035901217 0.057989566 0.0081255496 0.041588535 -329.67277 0 610100 -329.67277 -329.67277 0.00023017287 0.00014347795 0.00024396235 0.00030307831 -329.67277 0 610200 -329.67277 -329.67277 6.0055088e-06 2.427654e-06 4.359052e-06 1.122982e-05 -329.67277 0 610209 -329.67277 -329.67277 -1.8306225e-06 -5.214345e-07 -1.1505088e-06 -3.8199243e-06 -329.67277 0 Loop time of 0.398907 on 1 procs for 528 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.67249765 -329.672765382 -329.672765382 Force two-norm initial, final = 0.268946 5.02893e-09 Force max component initial, final = 0.25956 4.74463e-09 Final line search alpha, max atom move = 1 4.74463e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33492 | 0.33492 | 0.33492 | 0.0 | 83.96 Neigh | 0.01369 | 0.01369 | 0.01369 | 0.0 | 3.43 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 3.09 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.03736 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 610209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610209 -329.67002 -329.67002 14.192471 5.115374 0.52639363 36.935645 -329.67002 0 610300 -329.67004 -329.67004 0.037472796 -0.4178233 0.37953555 0.15070614 -329.67004 0 610400 -329.67004 -329.67004 0.077844727 -0.015770438 0.16045967 0.088844951 -329.67004 0 610500 -329.67004 -329.67004 0.0056831782 -0.0021429834 0.022847265 -0.0036547473 -329.67004 0 610600 -329.67004 -329.67004 3.6033379e-05 0.00042570232 -0.00041153316 9.3930973e-05 -329.67004 0 610700 -329.67004 -329.67004 7.0467886e-09 7.632802e-08 1.9254225e-08 -7.4441879e-08 -329.67004 0 610744 -329.67004 -329.67004 -8.2452558e-10 1.0405117e-10 8.6404867e-11 -2.6640328e-09 -329.67004 0 Loop time of 0.385494 on 1 procs for 535 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.670017182 -329.670039279 -329.670039279 Force two-norm initial, final = 0.0503351 6.25233e-12 Force max component initial, final = 0.0458803 3.30918e-12 Final line search alpha, max atom move = 1 3.30918e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32919 | 0.32919 | 0.32919 | 0.0 | 85.39 Neigh | 0.0077269 | 0.0077269 | 0.0077269 | 0.0 | 2.00 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 3.01 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.12 Other | | 0.0364 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 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 : 610744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610744 -329.67891 -329.67891 -48.944818 -10.647432 -3.8804729 -132.30655 -329.67891 0 610800 -329.67902 -329.67902 0.057911281 0.39230296 0.69696099 -0.91553011 -329.67902 0 610900 -329.67903 -329.67903 -0.0079939337 0.19024697 -0.24743873 0.033209959 -329.67903 0 611000 -329.67903 -329.67903 0.05773751 0.053382586 0.1052378 0.014592147 -329.67903 0 611100 -329.67903 -329.67903 -0.0044578836 -0.055173558 -0.053616841 0.095416748 -329.67903 0 611200 -329.67903 -329.67903 -0.00032973786 0.0045368744 -0.0063024903 0.00077640224 -329.67903 0 611300 -329.67903 -329.67903 -9.955949e-05 -0.00019899755 -3.3519594e-06 -9.6328962e-05 -329.67903 0 611400 -329.67903 -329.67903 -5.578401e-06 -4.6032923e-06 -5.9254596e-06 -6.206451e-06 -329.67903 0 611491 -329.67903 -329.67903 1.6582371e-08 1.8066434e-08 2.0968847e-08 1.0711833e-08 -329.67903 0 Loop time of 0.560078 on 1 procs for 747 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 = -329.678907999 -329.679026025 -329.679026025 Force two-norm initial, final = 0.170948 5.00065e-11 Force max component initial, final = 0.164349 2.60458e-11 Final line search alpha, max atom move = 1 2.60458e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48182 | 0.48182 | 0.48182 | 0.0 | 86.03 Neigh | 0.0070624 | 0.0070624 | 0.0070624 | 0.0 | 1.26 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 2.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.13 Other | | 0.05375 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 611491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611491 -329.69883 -329.69883 -98.69237 -1.0908216 -7.6061292 -287.38016 -329.69883 0 611500 -329.69925 -329.69925 -42.295707 -9.9926354 -69.436277 -47.458208 -329.69925 0 611600 -329.69935 -329.69935 2.4393898 3.0725294 3.0087378 1.2369021 -329.69935 0 611700 -329.69935 -329.69935 0.047160173 -0.70695878 -0.081711784 0.93015109 -329.69935 0 611800 -329.69935 -329.69935 -0.54882105 -0.24936908 -0.98124461 -0.41584947 -329.69935 0 611871 -329.69935 -329.69935 0.01660931 0.017239203 0.024015316 0.008573412 -329.69935 0 Loop time of 0.292859 on 1 procs for 380 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.698828729 -329.699347958 -329.699347958 Force two-norm initial, final = 0.369139 6.42045e-05 Force max component initial, final = 0.356963 2.98271e-05 Final line search alpha, max atom move = 1 2.98271e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23846 | 0.23846 | 0.23846 | 0.0 | 81.42 Neigh | 0.018831 | 0.018831 | 0.018831 | 0.0 | 6.43 Comm | 0.0093648 | 0.0093648 | 0.0093648 | 0.0 | 3.20 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.12 Other | | 0.0258 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 611871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611871 -329.72913 -329.72913 -137.26747 29.377534 -11.158954 -430.02099 -329.72913 0 611900 -329.73025 -329.73025 2.3365845 29.775873 -7.7865602 -14.97956 -329.73025 0 612000 -329.73031 -329.73031 -0.3987634 -0.066737178 0.7262509 -1.8558039 -329.73031 0 612100 -329.73031 -329.73031 -0.80533427 -0.63425925 -1.0275471 -0.75419651 -329.73031 0 612200 -329.73031 -329.73031 0.0059497856 0.08016436 -0.049053635 -0.013261367 -329.73031 0 612300 -329.73031 -329.73031 4.9637529e-06 4.2844211e-05 5.8572585e-05 -8.6525537e-05 -329.73031 0 612400 -329.73031 -329.73031 1.9114504e-08 -2.9269971e-08 -7.75878e-08 1.6420128e-07 -329.73031 0 612479 -329.73031 -329.73031 -2.1215141e-09 -2.9180538e-09 -2.3148667e-09 -1.1316219e-09 -329.73031 0 Loop time of 0.477302 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.729132261 -329.730308145 -329.730308145 Force two-norm initial, final = 0.553345 6.20019e-12 Force max component initial, final = 0.534093 3.62363e-12 Final line search alpha, max atom move = 1 3.62363e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39521 | 0.39521 | 0.39521 | 0.0 | 82.80 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 4.74 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.08 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.12 Other | | 0.04404 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612479 -329.7693 -329.7693 -178.37832 51.290403 -16.367765 -570.0576 -329.7693 0 612500 -329.77127 -329.77127 -17.94624 -17.80876 -22.168702 -13.861258 -329.77127 0 612600 -329.77141 -329.77141 -2.4717222 -2.4727619 -2.9537536 -1.9886512 -329.77141 0 612700 -329.77141 -329.77141 0.0028408446 0.008346313 0.0068679616 -0.0066917407 -329.77141 0 612800 -329.77141 -329.77141 0.010310189 0.010251433 0.027079263 -0.0064001291 -329.77141 0 612900 -329.77141 -329.77141 0.00017019876 -3.2107816e-05 0.00053140006 1.1304033e-05 -329.77141 0 612938 -329.77141 -329.77141 1.4439718e-07 1.4937107e-07 -2.5300917e-07 5.3682965e-07 -329.77141 0 Loop time of 0.360279 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.769302007 -329.77141048 -329.77141048 Force two-norm initial, final = 0.734537 1.64496e-09 Force max component initial, final = 0.707932 6.66723e-10 Final line search alpha, max atom move = 1 6.66723e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29235 | 0.29235 | 0.29235 | 0.0 | 81.15 Neigh | 0.023982 | 0.023982 | 0.023982 | 0.0 | 6.66 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 3.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.12 Other | | 0.032 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612938 -329.81939 -329.81939 -228.77526 50.494024 -24.921154 -711.89866 -329.81939 0 613000 -329.82269 -329.82269 -2.2091353 -1.3267639 -0.5345932 -4.7660489 -329.82269 0 613100 -329.82275 -329.82275 -3.0188821 -2.5156853 -4.0984035 -2.4425575 -329.82275 0 613200 -329.82276 -329.82276 0.67141074 1.1651998 0.59601471 0.25301769 -329.82276 0 613300 -329.82276 -329.82276 -2.9533312 -4.9559712 -2.5500558 -1.3539664 -329.82276 0 613400 -329.82276 -329.82276 0.23546866 0.10697674 0.25946416 0.33996507 -329.82276 0 613500 -329.82276 -329.82276 0.024014615 0.013976201 0.038928881 0.019138763 -329.82276 0 613600 -329.82276 -329.82276 0.015775752 0.085432169 -0.050760823 0.012655909 -329.82276 0 613700 -329.82276 -329.82276 0.019983171 0.039951591 -0.020398075 0.040395996 -329.82276 0 613772 -329.82276 -329.82276 1.242636e-05 6.7985613e-05 2.6004484e-05 -5.6711017e-05 -329.82276 0 Loop time of 0.62887 on 1 procs for 834 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.819391616 -329.822755754 -329.822755754 Force two-norm initial, final = 0.915826 1.49367e-07 Force max component initial, final = 0.883933 8.43872e-08 Final line search alpha, max atom move = 1 8.43872e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52037 | 0.52037 | 0.52037 | 0.0 | 82.75 Neigh | 0.031285 | 0.031285 | 0.031285 | 0.0 | 4.97 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 3.14 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.12 Other | | 0.0566 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613772 -329.87994 -329.87994 -283.60158 34.926173 -36.189495 -849.54141 -329.87994 0 613800 -329.88455 -329.88455 23.158587 30.496546 13.840241 25.138974 -329.88455 0 613900 -329.88485 -329.88485 -0.70410002 -2.1038288 -0.55839756 0.5499263 -329.88485 0 614000 -329.88485 -329.88485 -0.13535563 -1.9457331 -0.53236678 2.072033 -329.88485 0 614100 -329.88485 -329.88485 0.11302325 0.12751835 1.1285141 -0.91696266 -329.88485 0 614200 -329.88485 -329.88485 -0.015110473 -0.12187046 0.13531627 -0.05877723 -329.88485 0 614300 -329.88485 -329.88485 -0.0022373464 0.20567832 -0.22716163 0.014771267 -329.88485 0 614400 -329.88485 -329.88485 -0.0018055637 -0.018664999 -0.086949705 0.10019801 -329.88485 0 614500 -329.88485 -329.88485 -0.0090527925 -0.0087478202 -0.0052302065 -0.013180351 -329.88485 0 614600 -329.88485 -329.88485 -2.0143236e-05 1.3311173e-05 8.5509774e-06 -8.229186e-05 -329.88485 0 614619 -329.88485 -329.88485 3.4290945e-05 -2.5868713e-05 7.9753984e-05 4.8987565e-05 -329.88485 0 Loop time of 0.652051 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87993903 -329.884851359 -329.884851359 Force two-norm initial, final = 1.0912 1.26407e-07 Force max component initial, final = 1.05461 9.89795e-08 Final line search alpha, max atom move = 1 9.89795e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53317 | 0.53317 | 0.53317 | 0.0 | 81.77 Neigh | 0.038701 | 0.038701 | 0.038701 | 0.0 | 5.94 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 3.17 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.12 Other | | 0.0585 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614619 -329.9512 -329.9512 -329.0865 23.116436 -45.170068 -965.20586 -329.9512 0 614700 -329.9577 -329.9577 -2.8673128 -1.448956 -1.8617498 -5.2912326 -329.9577 0 614800 -329.95774 -329.95774 -1.0755783 0.023111748 -2.3469045 -0.90294222 -329.95774 0 614900 -329.95774 -329.95774 0.43150068 -0.1129359 0.8313428 0.57609514 -329.95774 0 615000 -329.95774 -329.95774 1.2177665 0.95337548 1.5933626 1.1065614 -329.95774 0 615100 -329.95774 -329.95774 -0.00059218284 -0.001495188 -0.0015378999 0.0012565394 -329.95774 0 615200 -329.95774 -329.95774 0.00054547705 0.00052646122 0.0005491982 0.00056077172 -329.95774 0 615300 -329.95774 -329.95774 4.2753593e-07 -5.5164405e-06 9.4272166e-06 -2.6281683e-06 -329.95774 0 615400 -329.95774 -329.95774 -2.5132276e-07 -1.8779129e-07 -2.7234931e-07 -2.9382767e-07 -329.95774 0 615454 -329.95774 -329.95774 -6.6758251e-10 -4.6676627e-09 -2.3857276e-09 5.0506428e-09 -329.95774 0 Loop time of 0.653363 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951201839 -329.957740202 -329.957740202 Force two-norm initial, final = 1.23957 1.04902e-11 Force max component initial, final = 1.19787 6.26905e-12 Final line search alpha, max atom move = 1 6.26905e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5304 | 0.5304 | 0.5304 | 0.0 | 81.18 Neigh | 0.042892 | 0.042892 | 0.042892 | 0.0 | 6.56 Comm | 0.020754 | 0.020754 | 0.020754 | 0.0 | 3.18 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.12 Other | | 0.05841 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615454 -330.03187 -330.03187 -354.10196 22.976846 -47.138844 -1038.1439 -330.03187 0 615500 -330.0395 -330.0395 -65.87548 -97.579362 -33.04947 -66.997607 -330.0395 0 615600 -330.03975 -330.03975 -1.5851702 -3.6230735 -0.75368789 -0.37874931 -330.03975 0 615700 -330.03976 -330.03976 0.55280396 1.0006827 -0.53058822 1.1883174 -330.03976 0 615800 -330.03976 -330.03976 -0.076844695 -0.068568081 -0.045289258 -0.11667674 -330.03976 0 615900 -330.03976 -330.03976 -0.0049306153 0.0053620912 -0.00093875627 -0.019215181 -330.03976 0 615949 -330.03976 -330.03976 -4.0022354e-05 -0.00021286562 1.7071974e-06 9.109136e-05 -330.03976 0 Loop time of 0.408192 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.03186563 -330.039759366 -330.039759366 Force two-norm initial, final = 1.33435 1.07281e-06 Force max component initial, final = 1.28799 3.55371e-07 Final line search alpha, max atom move = 1 3.55371e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32126 | 0.32126 | 0.32126 | 0.0 | 78.70 Neigh | 0.037699 | 0.037699 | 0.037699 | 0.0 | 9.24 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 3.25 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.12 Other | | 0.03539 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 102 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615949 -330.11835 -330.11835 -362.27536 17.671381 -43.930037 -1060.5674 -330.11835 0 616000 -330.12687 -330.12687 11.044748 38.424845 -19.446863 14.156262 -330.12687 0 616100 -330.12707 -330.12707 4.4769035 7.5981783 1.4304437 4.4020884 -330.12707 0 616200 -330.12708 -330.12708 -0.046037889 0.034806252 -0.033593981 -0.13932594 -330.12708 0 616300 -330.12708 -330.12708 0.12588796 0.14113579 0.14158107 0.094947017 -330.12708 0 616400 -330.12708 -330.12708 -0.0037166505 0.0018559671 -0.0054936035 -0.007512315 -330.12708 0 616500 -330.12708 -330.12708 0.001807563 0.0022922961 0.0038773388 -0.00074694592 -330.12708 0 616600 -330.12708 -330.12708 2.7941368e-07 -1.3015202e-05 5.9014524e-06 7.9519908e-06 -330.12708 0 616675 -330.12708 -330.12708 9.3726813e-08 1.4657027e-07 -1.7456489e-08 1.5206666e-07 -330.12708 0 Loop time of 0.622656 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.118345318 -330.127081521 -330.127081521 Force two-norm initial, final = 1.36503 1.24788e-09 Force max component initial, final = 1.31539 3.10776e-10 Final line search alpha, max atom move = 1 3.10776e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49941 | 0.49941 | 0.49941 | 0.0 | 80.21 Neigh | 0.045142 | 0.045142 | 0.045142 | 0.0 | 7.25 Comm | 0.019925 | 0.019925 | 0.019925 | 0.0 | 3.20 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.12 Other | | 0.05731 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616675 -330.20534 -330.20534 -360.66368 -9.7924233 -38.318343 -1033.8803 -330.20534 0 616700 -330.21371 -330.21371 -79.812791 -244.53706 -50.822364 55.921056 -330.21371 0 616800 -330.21423 -330.21423 -7.7095886 -2.3569392 -13.997968 -6.7738592 -330.21423 0 616900 -330.21426 -330.21426 -0.63124088 0.93012523 -0.095217069 -2.7286308 -330.21426 0 617000 -330.21426 -330.21426 -0.20673543 -0.28640121 -0.17805301 -0.15575208 -330.21426 0 617100 -330.21426 -330.21426 0.17470811 0.00094931837 0.16227829 0.36089672 -330.21426 0 617200 -330.21426 -330.21426 0.0010702399 0.0042049571 0.0039216279 -0.0049158653 -330.21426 0 617300 -330.21426 -330.21426 0.0087954356 0.0054166881 0.017414926 0.0035546928 -330.21426 0 617357 -330.21426 -330.21426 0.00021250189 -2.7645405e-05 -0.00080884067 0.0014739917 -330.21426 0 Loop time of 0.545177 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.205335838 -330.214257709 -330.214257709 Force two-norm initial, final = 1.33285 3.1062e-06 Force max component initial, final = 1.28188 1.82799e-06 Final line search alpha, max atom move = 1 1.82799e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43111 | 0.43111 | 0.43111 | 0.0 | 79.08 Neigh | 0.047632 | 0.047632 | 0.047632 | 0.0 | 8.74 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 3.32 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.11 Other | | 0.04761 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617357 -330.28649 -330.28649 -344.80504 -56.087967 -27.848615 -950.47854 -330.28649 0 617400 -330.2944 -330.2944 -4.6203738 -3.0328276 -13.692631 2.8643369 -330.2944 0 617500 -330.29469 -330.29469 0.065044119 -2.4670359 2.1144858 0.54768253 -330.29469 0 617600 -330.29469 -330.29469 1.3654547 2.1613757 1.1298545 0.80513374 -330.29469 0 617700 -330.29469 -330.29469 -0.080248348 -0.02071667 -0.29630234 0.076273967 -330.29469 0 617800 -330.29469 -330.29469 -0.089135153 0.081424184 -0.65911285 0.31028321 -330.29469 0 617900 -330.29469 -330.29469 -0.17951094 -0.33860346 -0.12093173 -0.078997632 -330.29469 0 617961 -330.29469 -330.29469 0.01347305 0.017586621 0.014668934 0.0081635953 -330.29469 0 Loop time of 0.461767 on 1 procs for 604 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.286493597 -330.294693919 -330.294693919 Force two-norm initial, final = 1.22901 4.78739e-05 Force max component initial, final = 1.17811 2.17872e-05 Final line search alpha, max atom move = 1 2.17872e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37754 | 0.37754 | 0.37754 | 0.0 | 81.76 Neigh | 0.027738 | 0.027738 | 0.027738 | 0.0 | 6.01 Comm | 0.014579 | 0.014579 | 0.014579 | 0.0 | 3.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.14 Other | | 0.04116 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617961 -330.35455 -330.35455 -296.901 -100.90156 -5.3135679 -784.48789 -330.35455 0 618000 -330.3605 -330.3605 -5.2393318 15.658342 -9.157215 -22.219123 -330.3605 0 618100 -330.36077 -330.36077 -1.2278689 -2.6903914 -2.4364357 1.4432205 -330.36077 0 618200 -330.36078 -330.36078 -1.0976634 0.074950434 -2.4107596 -0.95718117 -330.36078 0 618300 -330.36078 -330.36078 -0.86232277 -0.55413051 -1.6187043 -0.41413347 -330.36078 0 618400 -330.36078 -330.36078 0.0022119884 -0.0076541952 0.043685049 -0.029394889 -330.36078 0 618447 -330.36078 -330.36078 -0.00019594008 0.00045412063 -0.0006541117 -0.00038782917 -330.36078 0 Loop time of 0.390162 on 1 procs for 486 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354548137 -330.360777175 -330.360777175 Force two-norm initial, final = 1.02162 1.52395e-06 Force max component initial, final = 0.972077 8.10261e-07 Final line search alpha, max atom move = 1 8.10261e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30018 | 0.30018 | 0.30018 | 0.0 | 76.94 Neigh | 0.043884 | 0.043884 | 0.043884 | 0.0 | 11.25 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 3.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.12 Other | | 0.03256 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618447 -330.40188 -330.40188 -196.50654 -119.2374 33.646144 -503.92836 -330.40188 0 618500 -330.40482 -330.40482 15.811915 13.11854 35.162122 -0.84491765 -330.40482 0 618600 -330.40491 -330.40491 1.4318146 7.6098893 -1.5750681 -1.7393773 -330.40491 0 618700 -330.40491 -330.40491 -0.1774312 0.36908616 -0.28125771 -0.62012204 -330.40491 0 618800 -330.40491 -330.40491 0.20118337 0.55417845 1.001018 -0.95164637 -330.40491 0 618900 -330.40491 -330.40491 0.30431398 0.57223839 0.055365576 0.28533798 -330.40491 0 619000 -330.40491 -330.40491 9.8149297e-05 -0.0051323657 0.0055841107 -0.00015729719 -330.40491 0 619090 -330.40491 -330.40491 -0.00055625997 -0.00029313709 -0.00067349364 -0.00070214919 -330.40491 0 Loop time of 0.483804 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 = -330.401875709 -330.404910756 -330.404910756 Force two-norm initial, final = 0.670821 1.41773e-06 Force max component initial, final = 0.624264 8.69949e-07 Final line search alpha, max atom move = 1 8.69949e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3925 | 0.3925 | 0.3925 | 0.0 | 81.13 Neigh | 0.032796 | 0.032796 | 0.032796 | 0.0 | 6.78 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 3.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.04245 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619090 -330.42289 -330.42289 -47.549437 -105.53017 86.947446 -124.06559 -330.42289 0 619100 -330.42315 -330.42315 20.784107 2.5267718 82.802381 -22.976831 -330.42315 0 619200 -330.42327 -330.42327 -6.0846913 -6.7859676 0.14580325 -11.61391 -330.42327 0 619300 -330.42327 -330.42327 -0.109709 -0.49515085 -0.11537476 0.2813986 -330.42327 0 619400 -330.42327 -330.42327 0.0076520262 0.019173147 0.030280768 -0.026497836 -330.42327 0 619500 -330.42327 -330.42327 0.043388114 0.04232862 0.056359348 0.031476375 -330.42327 0 619600 -330.42327 -330.42327 -0.00061312394 -0.0010237417 0.0004837192 -0.0012993493 -330.42327 0 619700 -330.42327 -330.42327 6.2279859e-06 -8.0670323e-06 -0.00013257025 0.00015932124 -330.42327 0 619800 -330.42327 -330.42327 -3.0349926e-09 -7.5386746e-07 -3.3865376e-06 4.1313001e-06 -330.42327 0 619900 -330.42327 -330.42327 -1.1619393e-09 -8.312057e-09 1.3426793e-09 3.4835599e-09 -330.42327 0 619927 -330.42327 -330.42327 4.2714449e-09 2.7207575e-08 1.5876513e-09 -1.5980892e-08 -330.42327 0 Loop time of 0.651141 on 1 procs for 837 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422889267 -330.423272529 -330.423272529 Force two-norm initial, final = 0.238303 4.11865e-11 Force max component initial, final = 0.153662 3.36998e-11 Final line search alpha, max atom move = 1 3.36998e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 84.23 Neigh | 0.019428 | 0.019428 | 0.019428 | 0.0 | 2.98 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 3.04 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06253 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 619927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619927 -330.41568 -330.41568 118.92059 -94.774183 155.59637 295.93959 -330.41568 0 620000 -330.41649 -330.41649 -0.69972393 9.0384511 -10.18816 -0.94946281 -330.41649 0 620100 -330.4165 -330.4165 -0.66558433 -0.66173434 -1.3993441 0.064325439 -330.4165 0 620200 -330.4165 -330.4165 -0.85776967 0.4200467 -0.95969554 -2.0336602 -330.4165 0 620300 -330.4165 -330.4165 -0.2513197 -0.3207561 1.0032758 -1.4364788 -330.4165 0 620400 -330.4165 -330.4165 -0.021261267 -0.047811167 -0.012923073 -0.0030495611 -330.4165 0 620439 -330.4165 -330.4165 0.0015583926 0.0016525444 0.0038756528 -0.00085301929 -330.4165 0 Loop time of 0.386402 on 1 procs for 512 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 = -330.415677278 -330.416504999 -330.416504999 Force two-norm initial, final = 0.444739 7.89214e-06 Force max component initial, final = 0.366519 4.79968e-06 Final line search alpha, max atom move = 1 4.79968e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32234 | 0.32234 | 0.32234 | 0.0 | 83.42 Neigh | 0.016299 | 0.016299 | 0.016299 | 0.0 | 4.22 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 3.05 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03541 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 620439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620439 -330.3859 -330.3859 210.54099 -116.50177 193.9136 554.21114 -330.3859 0 620500 -330.38834 -330.38834 -9.8882626 -12.67749 14.363184 -31.350482 -330.38834 0 620600 -330.38837 -330.38837 -0.12249797 -0.013556506 -0.26255664 -0.091380761 -330.38837 0 620700 -330.38837 -330.38837 -0.10956642 -0.14266599 -0.16115055 -0.024882726 -330.38837 0 620800 -330.38837 -330.38837 -0.026237366 -0.54571961 0.26521816 0.20178936 -330.38837 0 620900 -330.38837 -330.38837 0.037202878 0.0087567487 0.12062433 -0.017772446 -330.38837 0 621000 -330.38837 -330.38837 6.273016e-05 -2.3865521e-05 9.7719096e-05 0.00011433691 -330.38837 0 621100 -330.38837 -330.38837 -1.4184933e-06 -6.1615704e-07 -1.3783535e-05 1.0144212e-05 -330.38837 0 621119 -330.38837 -330.38837 6.281152e-08 -1.9614574e-07 -7.8387236e-09 3.9241903e-07 -330.38837 0 Loop time of 0.519145 on 1 procs for 680 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 = -330.385903669 -330.388368545 -330.388368545 Force two-norm initial, final = 0.76882 1.87115e-09 Force max component initial, final = 0.686448 4.85983e-10 Final line search alpha, max atom move = 1 4.85983e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43414 | 0.43414 | 0.43414 | 0.0 | 83.63 Neigh | 0.02008 | 0.02008 | 0.02008 | 0.0 | 3.87 Comm | 0.016099 | 0.016099 | 0.016099 | 0.0 | 3.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.12 Other | | 0.04807 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621119 -330.34221 -330.34221 245.35868 -140.16934 202.1674 674.07797 -330.34221 0 621200 -330.34565 -330.34565 -21.089012 11.540413 -27.997154 -46.810295 -330.34565 0 621300 -330.34567 -330.34567 -0.16813712 -1.9571721 -0.14081149 1.5935722 -330.34567 0 621400 -330.34567 -330.34567 -0.067879483 -0.42570986 0.41692401 -0.1948526 -330.34567 0 621500 -330.34567 -330.34567 0.00010543717 0.00010498406 2.1396981e-05 0.00018993047 -330.34567 0 621600 -330.34567 -330.34567 6.3634383e-07 -1.2616904e-05 -3.511767e-06 1.8037702e-05 -330.34567 0 621700 -330.34567 -330.34567 -2.427558e-08 9.6998957e-09 -1.8167944e-10 -8.2344956e-08 -330.34567 0 621712 -330.34567 -330.34567 -1.7991938e-08 -2.0262987e-08 -1.5173857e-08 -1.853897e-08 -330.34567 0 Loop time of 0.463824 on 1 procs for 593 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342213505 -330.345672683 -330.345672683 Force two-norm initial, final = 0.922536 4.93349e-11 Force max component initial, final = 0.835036 2.51131e-11 Final line search alpha, max atom move = 1 2.51131e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37841 | 0.37841 | 0.37841 | 0.0 | 81.58 Neigh | 0.028166 | 0.028166 | 0.028166 | 0.0 | 6.07 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 3.19 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.04179 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621712 -330.29168 -330.29168 249.89506 -149.97438 192.96871 706.69084 -330.29168 0 621800 -330.29533 -330.29533 -4.3218979 -11.0566 1.1293309 -3.0384245 -330.29533 0 621900 -330.29535 -330.29535 0.41946647 0.3321907 0.67769558 0.24851314 -330.29535 0 622000 -330.29535 -330.29535 0.31141331 0.53813412 -0.17797546 0.57408127 -330.29535 0 622100 -330.29535 -330.29535 -0.041240001 -0.062154531 -0.06463734 0.0030718682 -330.29535 0 622200 -330.29535 -330.29535 -0.0002561051 0.0034382534 0.0014751823 -0.0056817511 -330.29535 0 622300 -330.29535 -330.29535 -0.00090017674 -0.0010275351 -0.00065670629 -0.0010162889 -330.29535 0 622364 -330.29535 -330.29535 -8.3767357e-07 3.9869363e-07 -4.0257007e-06 1.1139863e-06 -330.29535 0 Loop time of 0.506155 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291684573 -330.295354196 -330.295354196 Force two-norm initial, final = 0.96149 1.96851e-08 Force max component initial, final = 0.875578 6.60582e-09 Final line search alpha, max atom move = 1 6.60582e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41965 | 0.41965 | 0.41965 | 0.0 | 82.91 Neigh | 0.023876 | 0.023876 | 0.023876 | 0.0 | 4.72 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.12 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.04614 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622364 -330.24 -330.24 238.18086 -139.54989 174.17297 679.9195 -330.24 0 622400 -330.24317 -330.24317 6.7745738 6.578451 11.790877 1.9543933 -330.24317 0 622500 -330.2433 -330.2433 -0.1952466 0.17517788 -1.7019147 0.94099705 -330.2433 0 622600 -330.2433 -330.2433 -0.17931817 0.82214164 0.003760763 -1.3638569 -330.2433 0 622700 -330.2433 -330.2433 -0.039151787 -0.23984963 0.028707792 0.093686473 -330.2433 0 622800 -330.2433 -330.2433 -0.010039948 -0.010572667 -0.0063366923 -0.013210486 -330.2433 0 622900 -330.2433 -330.2433 0.0025071823 0.0049390744 0.00071169109 0.0018707816 -330.2433 0 623000 -330.2433 -330.2433 -1.016313e-06 -2.9950511e-05 1.0539462e-05 1.636211e-05 -330.2433 0 623100 -330.2433 -330.2433 2.8602408e-07 -2.0896691e-06 3.7234725e-06 -7.7573116e-07 -330.2433 0 623200 -330.2433 -330.2433 3.3612209e-08 1.9273449e-08 1.6566411e-08 6.4996766e-08 -330.2433 0 623216 -330.2433 -330.2433 4.3840342e-10 8.9872738e-10 5.9151878e-10 -1.750359e-10 -330.2433 0 Loop time of 0.641501 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239995957 -330.243304473 -330.243304473 Force two-norm initial, final = 0.920114 4.87866e-12 Force max component initial, final = 0.842548 1.11414e-12 Final line search alpha, max atom move = 1 1.11414e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53122 | 0.53122 | 0.53122 | 0.0 | 82.81 Neigh | 0.030993 | 0.030993 | 0.030993 | 0.0 | 4.83 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 3.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.13 Other | | 0.05831 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623216 -330.19162 -330.19162 218.02023 -107.89263 150.5312 611.42211 -330.19162 0 623300 -330.19423 -330.19423 -4.1799414 10.895609 -11.120004 -12.315429 -330.19423 0 623400 -330.19424 -330.19424 -0.18115846 -0.32209084 0.0047965271 -0.22618108 -330.19424 0 623500 -330.19424 -330.19424 -0.46044686 0.096485293 -0.5040963 -0.97372956 -330.19424 0 623600 -330.19424 -330.19424 -0.045989762 0.25177355 -0.17057779 -0.21916504 -330.19424 0 623700 -330.19424 -330.19424 0.019429528 0.031589666 -0.031434894 0.058133813 -330.19424 0 623800 -330.19424 -330.19424 4.3651908e-06 4.4084706e-05 1.5693957e-05 -4.668309e-05 -330.19424 0 623855 -330.19424 -330.19424 -8.5538808e-07 5.9719297e-06 1.6272954e-09 -8.5397212e-06 -330.19424 0 Loop time of 0.488865 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191615053 -330.194244445 -330.194244445 Force two-norm initial, final = 0.821548 2.89509e-08 Force max component initial, final = 0.75779 1.05828e-08 Final line search alpha, max atom move = 1 1.05828e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40212 | 0.40212 | 0.40212 | 0.0 | 82.26 Neigh | 0.026204 | 0.026204 | 0.026204 | 0.0 | 5.36 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 3.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.13 Other | | 0.04443 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623855 -330.14995 -330.14995 190.44636 -64.614763 123.12416 512.82967 -330.14995 0 623900 -330.15174 -330.15174 4.4614821 -8.5124141 20.294083 1.6027773 -330.15174 0 624000 -330.15178 -330.15178 -0.88874548 -1.7115633 -1.8197881 0.86511498 -330.15178 0 624100 -330.15178 -330.15178 -0.5258173 0.085708246 -0.66942365 -0.9937365 -330.15178 0 624200 -330.15178 -330.15178 -0.40232773 -0.72441242 -0.58721314 0.10464236 -330.15178 0 624300 -330.15178 -330.15178 -0.0028213956 0.0049583008 0.0032184243 -0.016640912 -330.15178 0 624400 -330.15178 -330.15178 -0.041260258 -0.084312737 -0.013148596 -0.026319442 -330.15178 0 624416 -330.15178 -330.15178 -0.060189399 -0.040460543 -0.10174044 -0.038367219 -330.15178 0 Loop time of 0.466286 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149948532 -330.151783074 -330.151783074 Force two-norm initial, final = 0.683535 0.000145999 Force max component initial, final = 0.635694 0.000126129 Final line search alpha, max atom move = 1 0.000126129 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37458 | 0.37458 | 0.37458 | 0.0 | 80.33 Neigh | 0.033443 | 0.033443 | 0.033443 | 0.0 | 7.17 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 3.23 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.12 Other | | 0.04249 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624416 -330.1173 -330.1173 152.74517 -25.276956 91.303785 392.20867 -330.1173 0 624500 -330.11836 -330.11836 -3.6480089 -11.649499 -1.6506874 2.3561601 -330.11836 0 624600 -330.11837 -330.11837 0.60846006 0.082647418 0.88543775 0.857295 -330.11837 0 624700 -330.11837 -330.11837 0.21428855 0.63927577 -0.078351936 0.081941824 -330.11837 0 624800 -330.11837 -330.11837 -0.0018879371 -0.00035105338 -0.0025630361 -0.002749722 -330.11837 0 624900 -330.11837 -330.11837 -6.534465e-06 0.00014908593 0.0001201619 -0.00028885123 -330.11837 0 625000 -330.11837 -330.11837 -2.7505797e-06 -2.9108543e-06 -3.3100098e-06 -2.0308749e-06 -330.11837 0 625075 -330.11837 -330.11837 8.4205639e-08 9.4227496e-08 7.7101847e-08 8.1287575e-08 -330.11837 0 Loop time of 0.525232 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.117296226 -330.118370069 -330.118370069 Force two-norm initial, final = 0.519245 1.82731e-10 Force max component initial, final = 0.486243 1.16839e-10 Final line search alpha, max atom move = 1 1.16839e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4305 | 0.4305 | 0.4305 | 0.0 | 81.96 Neigh | 0.02833 | 0.02833 | 0.02833 | 0.0 | 5.39 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.16 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.04906 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625075 -330.09504 -330.09504 105.25245 1.3817318 57.094744 257.28086 -330.09504 0 625100 -330.09549 -330.09549 -1.8335229 -3.3568207 -2.7528894 0.6091416 -330.09549 0 625200 -330.09551 -330.09551 -1.8830194 -2.0998878 -2.0195835 -1.5295868 -330.09551 0 625300 -330.09551 -330.09551 -0.78239296 -1.0791565 -0.70314736 -0.56487498 -330.09551 0 625400 -330.09551 -330.09551 -0.43829229 -0.44379834 -0.37519523 -0.49588331 -330.09551 0 625500 -330.09551 -330.09551 -0.021069674 -0.041658161 0.0159362 -0.037487062 -330.09551 0 625600 -330.09551 -330.09551 -0.058786611 -0.028719129 -0.097453858 -0.050186848 -330.09551 0 625700 -330.09551 -330.09551 -0.0026147986 -0.010465994 0.0092888387 -0.0066672409 -330.09551 0 625800 -330.09551 -330.09551 0.0001704829 0.00016787698 0.00016684676 0.00017672496 -330.09551 0 625811 -330.09551 -330.09551 -0.00085169196 -0.00086300393 -0.00087580981 -0.00081626214 -330.09551 0 Loop time of 0.561163 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095043101 -330.095510932 -330.095510932 Force two-norm initial, final = 0.339259 1.84286e-06 Force max component initial, final = 0.319003 1.08602e-06 Final line search alpha, max atom move = 1 1.08602e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47137 | 0.47137 | 0.47137 | 0.0 | 84.00 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 3.35 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 3.06 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.13 Other | | 0.05299 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625811 -330.08402 -330.08402 47.3522 6.6297627 22.623298 112.80354 -330.08402 0 625900 -330.08412 -330.08412 -0.26997369 -0.36580457 -0.69079319 0.24667669 -330.08412 0 626000 -330.08412 -330.08412 -0.16251339 -0.76784047 -0.13956315 0.41986344 -330.08412 0 626100 -330.08412 -330.08412 -0.0067574489 -0.0072610586 -0.0038966537 -0.0091146343 -330.08412 0 626200 -330.08412 -330.08412 -2.1004906e-05 -0.0012919459 0.0014040927 -0.00017516152 -330.08412 0 626300 -330.08412 -330.08412 -1.6765028e-07 -6.5314703e-07 3.7970995e-08 1.122252e-07 -330.08412 0 626336 -330.08412 -330.08412 -4.5543003e-09 -6.1382012e-09 -1.0135001e-08 2.6103012e-09 -330.08412 0 Loop time of 0.384045 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 = -330.084018615 -330.084116154 -330.084116154 Force two-norm initial, final = 0.148698 1.73816e-11 Force max component initial, final = 0.139877 1.25681e-11 Final line search alpha, max atom move = 1 1.25681e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32987 | 0.32987 | 0.32987 | 0.0 | 85.89 Neigh | 0.0058374 | 0.0058374 | 0.0058374 | 0.0 | 1.52 Comm | 0.011561 | 0.011561 | 0.011561 | 0.0 | 3.01 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.13 Other | | 0.03618 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 626336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626336 -330.08455 -330.08455 -18.333086 -7.7444694 -11.281397 -35.973392 -330.08455 0 626400 -330.08457 -330.08457 -0.16404026 -0.90042036 0.59688065 -0.18858106 -330.08457 0 626500 -330.08457 -330.08457 0.97976087 0.89330331 0.39897051 1.6470088 -330.08457 0 626600 -330.08457 -330.08457 -0.62816516 -0.48600396 -0.80087875 -0.59761276 -330.08457 0 626700 -330.08457 -330.08457 -0.28164368 -0.28801527 -0.30360505 -0.25331073 -330.08457 0 626800 -330.08457 -330.08457 0.021917056 0.0096370063 0.04946274 0.0066514213 -330.08457 0 626900 -330.08457 -330.08457 0.011605567 0.016409931 0.012636063 0.0057707076 -330.08457 0 627000 -330.08457 -330.08457 4.5032494e-05 -2.5931645e-05 -3.8042334e-05 0.00019907146 -330.08457 0 627087 -330.08457 -330.08457 -4.8042166e-05 -2.3278637e-05 -7.3006179e-05 -4.7841681e-05 -330.08457 0 Loop time of 0.558177 on 1 procs for 751 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084545595 -330.084568977 -330.084568977 Force two-norm initial, final = 0.0520311 1.12314e-07 Force max component initial, final = 0.044609 9.05303e-08 Final line search alpha, max atom move = 1 9.05303e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48216 | 0.48216 | 0.48216 | 0.0 | 86.38 Neigh | 0.0045922 | 0.0045922 | 0.0045922 | 0.0 | 0.82 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 2.98 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.13 Other | | 0.05392 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 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 : 627087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627087 -330.09651 -330.09651 -79.352729 -14.297388 -44.384785 -179.37601 -330.09651 0 627100 -330.09675 -330.09675 -0.28297482 7.6501661 -1.5777078 -6.9213828 -330.09675 0 627200 -330.09677 -330.09677 1.4321234 -0.30410073 1.2605702 3.3399007 -330.09677 0 627300 -330.09677 -330.09677 0.71456224 1.4847562 1.343795 -0.68486456 -330.09677 0 627400 -330.09677 -330.09677 0.14574143 0.10597939 0.44307087 -0.11182599 -330.09677 0 627500 -330.09677 -330.09677 -0.0033047991 0.0073699083 0.39432487 -0.41160918 -330.09677 0 627600 -330.09677 -330.09677 -0.00012869791 0.00072051954 0.0018710293 -0.0029776426 -330.09677 0 627700 -330.09677 -330.09677 5.3662896e-06 -0.00015507228 0.00011373157 5.7439588e-05 -330.09677 0 627800 -330.09677 -330.09677 -2.2682706e-07 2.3655877e-06 2.2596986e-06 -5.3057675e-06 -330.09677 0 627900 -330.09677 -330.09677 6.2108237e-09 -4.2401918e-08 5.2490331e-08 8.5440576e-09 -330.09677 0 627945 -330.09677 -330.09677 -1.3065817e-09 -1.6079974e-09 -5.6092747e-09 3.297527e-09 -330.09677 0 Loop time of 0.609188 on 1 procs for 858 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.096512508 -330.096770936 -330.096770936 Force two-norm initial, final = 0.239403 1.23033e-11 Force max component initial, final = 0.222433 6.95521e-12 Final line search alpha, max atom move = 1 6.95521e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52475 | 0.52475 | 0.52475 | 0.0 | 86.14 Neigh | 0.0078063 | 0.0078063 | 0.0078063 | 0.0 | 1.28 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 3.00 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.0574 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 627945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627945 -330.11941 -330.11941 -129.27073 0.99840515 -76.567752 -312.24285 -330.11941 0 628000 -330.12015 -330.12015 -8.799691 -8.450993 -16.454572 -1.4935074 -330.12015 0 628100 -330.12017 -330.12017 0.08623394 0.069110004 0.73354583 -0.54395402 -330.12017 0 628200 -330.12017 -330.12017 -0.17817623 -0.87273706 0.071098081 0.2671103 -330.12017 0 628300 -330.12017 -330.12017 -0.19667217 -0.19293598 -0.18296228 -0.21411823 -330.12017 0 628400 -330.12017 -330.12017 0.0047848745 0.011873618 0.0059031592 -0.0034221536 -330.12017 0 628433 -330.12017 -330.12017 -0.0025060557 0.0016367957 -0.013064337 0.003909374 -330.12017 0 Loop time of 0.366407 on 1 procs for 488 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.119412556 -330.12016696 -330.12016696 Force two-norm initial, final = 0.414292 2.25216e-05 Force max component initial, final = 0.387167 1.61974e-05 Final line search alpha, max atom move = 1 1.61974e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30424 | 0.30424 | 0.30424 | 0.0 | 83.03 Neigh | 0.016847 | 0.016847 | 0.016847 | 0.0 | 4.60 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 3.13 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.12 Other | | 0.03329 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 628433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628433 -330.15233 -330.15233 -170.0236 30.274115 -106.54524 -433.79967 -330.15233 0 628500 -330.15376 -330.15376 -2.7723279 -6.2121055 7.64004 -9.7449183 -330.15376 0 628600 -330.15378 -330.15378 1.3361551 2.3377144 0.76806545 0.90268553 -330.15378 0 628700 -330.15378 -330.15378 0.94681136 1.3619629 0.093638969 1.3848322 -330.15378 0 628800 -330.15378 -330.15378 -0.017019477 -0.0220475 -0.054001853 0.024990921 -330.15378 0 628900 -330.15378 -330.15378 0.0047883739 -0.045929268 -0.090413075 0.15070747 -330.15378 0 629000 -330.15378 -330.15378 1.3525086e-05 2.8391521e-05 -0.00016787226 0.000180056 -330.15378 0 629100 -330.15378 -330.15378 4.8747997e-06 5.1524198e-06 4.2968809e-06 5.1750982e-06 -330.15378 0 629200 -330.15378 -330.15378 -1.2611242e-08 -1.2983301e-08 -4.4460906e-10 -2.4405816e-08 -330.15378 0 629251 -330.15378 -330.15378 -1.6787047e-09 -9.4644914e-09 -1.3091422e-09 5.7375195e-09 -330.15378 0 Loop time of 0.634819 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152329522 -330.153779524 -330.153779524 Force two-norm initial, final = 0.576044 2.12985e-11 Force max component initial, final = 0.537833 1.17317e-11 Final line search alpha, max atom move = 1 1.17317e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52871 | 0.52871 | 0.52871 | 0.0 | 83.29 Neigh | 0.025618 | 0.025618 | 0.025618 | 0.0 | 4.04 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 3.12 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.13 Other | | 0.05976 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629251 -330.19375 -330.19375 -201.72487 66.847669 -132.24758 -539.77469 -330.19375 0 629300 -330.19592 -330.19592 -9.6121544 -42.757856 26.931263 -13.009871 -330.19592 0 629400 -330.19601 -330.19601 1.2876918 1.6376585 -0.76868738 2.9941042 -330.19601 0 629500 -330.19601 -330.19601 -0.09841468 0.027561386 -0.14982922 -0.17297621 -330.19601 0 629600 -330.19601 -330.19601 -0.3027713 -0.45018659 -0.066067731 -0.39205957 -330.19601 0 629700 -330.19601 -330.19601 0.001622096 0.0015571041 0.0015069757 0.0018022082 -330.19601 0 629800 -330.19601 -330.19601 8.1877305e-07 -4.6229476e-06 1.9887137e-06 5.090553e-06 -330.19601 0 629900 -330.19601 -330.19601 -6.5648036e-07 -1.1047791e-06 -4.0153939e-07 -4.6312261e-07 -330.19601 0 630000 -330.19601 -330.19601 3.6236688e-09 1.2022635e-08 1.1141139e-08 -1.2292768e-08 -330.19601 0 630026 -330.19601 -330.19601 5.842493e-08 6.4356176e-08 3.7245496e-08 7.3673117e-08 -330.19601 0 Loop time of 0.579699 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.193753283 -330.196009617 -330.196009617 Force two-norm initial, final = 0.719112 1.30299e-10 Force max component initial, final = 0.669128 9.13375e-11 Final line search alpha, max atom move = 1 9.13375e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48012 | 0.48012 | 0.48012 | 0.0 | 82.82 Neigh | 0.02676 | 0.02676 | 0.02676 | 0.0 | 4.62 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 3.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.05352 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 72 Dangerous builds = 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 : 630026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630026 -330.24122 -330.24122 -224.99033 100.78046 -153.96683 -621.78463 -330.24122 0 630100 -330.24422 -330.24422 54.605362 33.793557 73.945952 56.076576 -330.24422 0 630200 -330.24426 -330.24426 -0.040588893 0.33152278 -0.65413426 0.2008448 -330.24426 0 630300 -330.24426 -330.24426 0.034737425 -0.89858151 0.75414425 0.24864954 -330.24426 0 630387 -330.24426 -330.24426 0.054711691 0.054420363 0.049384325 0.060330385 -330.24426 0 Loop time of 0.279936 on 1 procs for 361 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 = -330.2412203 -330.244257897 -330.244257897 Force two-norm initial, final = 0.832023 0.000140063 Force max component initial, final = 0.770662 7.47865e-05 Final line search alpha, max atom move = 1 7.47865e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21672 | 0.21672 | 0.21672 | 0.0 | 77.42 Neigh | 0.029341 | 0.029341 | 0.029341 | 0.0 | 10.48 Comm | 0.0096087 | 0.0096087 | 0.0096087 | 0.0 | 3.43 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.11 Other | | 0.02392 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630387 -330.29116 -330.29116 -238.88035 121.5759 -172.4482 -665.76876 -330.29116 0 630400 -330.29421 -330.29421 116.14326 201.78932 102.22419 44.416254 -330.29421 0 630500 -330.29471 -330.29471 -5.8926467 -11.506085 1.429584 -7.601439 -330.29471 0 630600 -330.29474 -330.29474 0.054117697 0.036349833 -0.19970042 0.32570368 -330.29474 0 630700 -330.29474 -330.29474 -0.15700951 -0.16947799 -0.1269721 -0.17457844 -330.29474 0 630800 -330.29474 -330.29474 -2.0526756e-05 4.3165068e-05 -0.00079900779 0.00069426245 -330.29474 0 630900 -330.29474 -330.29474 -5.8749344e-05 -5.8025151e-05 -3.6737976e-05 -8.1484905e-05 -330.29474 0 631000 -330.29474 -330.29474 1.1178594e-08 3.4483916e-07 2.933138e-07 -6.0461718e-07 -330.29474 0 631021 -330.29474 -330.29474 -1.8441233e-06 -1.2969409e-06 -2.2896534e-06 -1.9457756e-06 -330.29474 0 Loop time of 0.542677 on 1 procs for 634 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291158488 -330.294744992 -330.294744992 Force two-norm initial, final = 0.89552 4.06341e-09 Force max component initial, final = 0.825024 2.83703e-09 Final line search alpha, max atom move = 1 2.83703e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42101 | 0.42101 | 0.42101 | 0.0 | 77.58 Neigh | 0.053334 | 0.053334 | 0.053334 | 0.0 | 9.83 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 3.40 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.04907 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631021 -330.33861 -330.33861 -236.51772 128.44468 -185.54675 -652.45111 -330.33861 0 631100 -330.34219 -330.34219 19.117457 27.118029 32.614623 -2.3802806 -330.34219 0 631200 -330.34223 -330.34223 2.8100088 4.312005 1.7822846 2.3357367 -330.34223 0 631300 -330.34223 -330.34223 -0.17498236 0.23079039 -0.42117696 -0.33456052 -330.34223 0 631400 -330.34223 -330.34223 0.0023871917 0.088735648 -0.18344271 0.10186864 -330.34223 0 631482 -330.34223 -330.34223 -0.017698268 -0.017121512 -0.0014441804 -0.034529113 -330.34223 0 Loop time of 0.34974 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338608913 -330.342230428 -330.342230428 Force two-norm initial, final = 0.885096 4.83662e-05 Force max component initial, final = 0.808362 4.27884e-05 Final line search alpha, max atom move = 1 4.27884e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27581 | 0.27581 | 0.27581 | 0.0 | 78.86 Neigh | 0.031799 | 0.031799 | 0.031799 | 0.0 | 9.09 Comm | 0.011557 | 0.011557 | 0.011557 | 0.0 | 3.30 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.12 Other | | 0.03008 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631482 -330.37688 -330.37688 -207.54234 125.94847 -187.67826 -560.89723 -330.37688 0 631500 -330.3794 -330.3794 -23.222786 -30.383595 -45.382376 6.0976149 -330.3794 0 631600 -330.37978 -330.37978 -3.1068965 -7.6600971 -3.108027 1.4474346 -330.37978 0 631700 -330.37979 -330.37979 -0.10696841 0.016011633 -0.041510991 -0.29540588 -330.37979 0 631800 -330.37979 -330.37979 -0.0034686262 -0.11682723 0.063659312 0.042762038 -330.37979 0 631900 -330.37979 -330.37979 -1.1223516e-05 -9.754035e-05 9.3387946e-05 -2.9518146e-05 -330.37979 0 632000 -330.37979 -330.37979 4.4738007e-07 2.7117616e-07 3.0309627e-07 7.6786778e-07 -330.37979 0 632001 -330.37979 -330.37979 -6.6715537e-07 -1.0455722e-06 -9.1854102e-07 -3.7352865e-08 -330.37979 0 Loop time of 0.380388 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376884213 -330.379790645 -330.379790645 Force two-norm initial, final = 0.775218 1.96888e-09 Force max component initial, final = 0.694796 1.29454e-09 Final line search alpha, max atom move = 1 1.29454e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30272 | 0.30272 | 0.30272 | 0.0 | 79.58 Neigh | 0.031997 | 0.031997 | 0.031997 | 0.0 | 8.41 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 3.30 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.11 Other | | 0.03257 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632001 -330.398 -330.398 -138.36874 120.43595 -170.83119 -364.71099 -330.398 0 632100 -330.39943 -330.39943 6.3103643 3.3984656 13.247048 2.2855792 -330.39943 0 632200 -330.39945 -330.39945 -0.58290191 -1.4916823 -0.42903902 0.17201563 -330.39945 0 632300 -330.39945 -330.39945 -0.77869237 -0.80654306 -0.7861956 -0.74333846 -330.39945 0 632400 -330.39945 -330.39945 -0.025615057 0.0014653303 -0.041836255 -0.036474247 -330.39945 0 632500 -330.39945 -330.39945 -0.047654789 -0.022199019 -0.10196142 -0.018803923 -330.39945 0 632600 -330.39945 -330.39945 -4.7505627e-05 2.5492394e-05 6.8790438e-05 -0.00023679971 -330.39945 0 632700 -330.39945 -330.39945 -1.4439688e-05 -8.2478268e-05 -5.5728058e-05 9.4887261e-05 -330.39945 0 632800 -330.39945 -330.39945 5.0924435e-08 -5.6058132e-08 1.6250672e-07 4.6324719e-08 -330.39945 0 632811 -330.39945 -330.39945 -1.7617258e-09 -6.6380506e-09 -2.4473838e-08 2.5826711e-08 -330.39945 0 Loop time of 0.621735 on 1 procs for 810 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 = -330.397995353 -330.399450326 -330.399450326 Force two-norm initial, final = 0.53811 4.7984e-11 Force max component initial, final = 0.451697 3.19904e-11 Final line search alpha, max atom move = 1 3.19904e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50934 | 0.50934 | 0.50934 | 0.0 | 81.92 Neigh | 0.034281 | 0.034281 | 0.034281 | 0.0 | 5.51 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.17 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.0575 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632811 -330.39458 -330.39458 -3.2479958 131.8862 -126.74018 -14.890009 -330.39458 0 632900 -330.3948 -330.3948 -0.45069707 0.20286686 -2.6811406 1.1261826 -330.3948 0 633000 -330.3948 -330.3948 1.7846272 2.0091276 3.0432482 0.30150575 -330.3948 0 633100 -330.39481 -330.39481 0.32638668 -0.45030389 0.15565603 1.2738079 -330.39481 0 633200 -330.39481 -330.39481 0.0052737827 -0.56517202 -0.12199935 0.70299272 -330.39481 0 633300 -330.39481 -330.39481 0.15787818 -0.66213385 0.7519601 0.38380828 -330.39481 0 633400 -330.39481 -330.39481 0.070900535 0.080143627 0.066320287 0.06623769 -330.39481 0 633500 -330.39481 -330.39481 0.036060362 0.019294708 0.017755782 0.071130595 -330.39481 0 633600 -330.39481 -330.39481 0.00038861889 0.0042996927 0.0010040504 -0.0041378864 -330.39481 0 633700 -330.39481 -330.39481 4.2328301e-05 -0.00026043875 0.00021080428 0.00017661937 -330.39481 0 633729 -330.39481 -330.39481 -4.1451913e-05 0.00018642997 -0.00023281248 -7.7973225e-05 -330.39481 0 Loop time of 0.692988 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39458293 -330.394809208 -330.394809208 Force two-norm initial, final = 0.232565 3.85597e-07 Force max component initial, final = 0.163322 2.88353e-07 Final line search alpha, max atom move = 1 2.88353e-07 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 84.36 Neigh | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.86 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 3.08 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.13 Other | | 0.06613 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 58 Dangerous builds = 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 : 633729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633729 -330.36109 -330.36109 234.82529 199.88031 -64.872545 569.46811 -330.36109 0 633800 -330.36372 -330.36372 -4.3659612 4.1866539 -18.881726 1.5971882 -330.36372 0 633900 -330.36377 -330.36377 -1.9518809 -1.676037 -2.3643495 -1.8152562 -330.36377 0 634000 -330.36378 -330.36378 0.21412616 0.33674937 0.010765901 0.29486322 -330.36378 0 634100 -330.36378 -330.36378 0.54156141 0.94364722 1.8903636 -1.2093266 -330.36378 0 634200 -330.36378 -330.36378 -0.010839345 -0.068521612 0.10873018 -0.072726599 -330.36378 0 634300 -330.36378 -330.36378 -0.13603638 -0.13202624 -0.14792355 -0.12815933 -330.36378 0 634400 -330.36378 -330.36378 0.0032940249 0.022037219 -0.017586314 0.0054311699 -330.36378 0 634500 -330.36378 -330.36378 0.0011915009 0.0014304158 0.00094230755 0.0012017794 -330.36378 0 634600 -330.36378 -330.36378 1.740535e-06 -5.4689603e-05 9.0219249e-05 -3.030804e-05 -330.36378 0 634700 -330.36378 -330.36378 2.3072646e-08 -8.1730227e-07 -1.0503434e-06 1.9368636e-06 -330.36378 0 634800 -330.36378 -330.36378 -1.7733654e-09 -6.5594064e-09 6.5352154e-09 -5.2959053e-09 -330.36378 0 634807 -330.36378 -330.36378 1.2030935e-08 -2.7789886e-08 1.6922792e-08 4.6959899e-08 -330.36378 0 Loop time of 0.783867 on 1 procs for 1078 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 = -330.361089854 -330.363776396 -330.363776396 Force two-norm initial, final = 0.779328 7.30034e-11 Force max component initial, final = 0.705198 5.81451e-11 Final line search alpha, max atom move = 1 5.81451e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65938 | 0.65938 | 0.65938 | 0.0 | 84.12 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 3.25 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 3.09 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.13 Other | | 0.07355 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 72 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 : 634807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634807 -330.30193 -330.30193 388.52782 197.31418 -14.718197 982.98749 -330.30193 0 634900 -330.30882 -330.30882 5.3497604 8.6194352 1.8545885 5.5752575 -330.30882 0 635000 -330.30884 -330.30884 -0.82320028 -0.67142162 0.17332777 -1.971507 -330.30884 0 635100 -330.30884 -330.30884 0.29812229 -0.4089498 0.12363623 1.1796804 -330.30884 0 635200 -330.30884 -330.30884 -0.18011561 -0.21766179 -0.16152556 -0.16115947 -330.30884 0 635300 -330.30884 -330.30884 -0.015394292 -0.0083460802 -0.020747756 -0.017089041 -330.30884 0 635317 -330.30884 -330.30884 0.014296619 0.063843293 -0.0084844993 -0.012468937 -330.30884 0 Loop time of 0.390104 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301927232 -330.30883839 -330.30883839 Force two-norm initial, final = 1.28946 8.1973e-05 Force max component initial, final = 1.2175 7.91035e-05 Final line search alpha, max atom move = 1 7.91035e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31479 | 0.31479 | 0.31479 | 0.0 | 80.69 Neigh | 0.026675 | 0.026675 | 0.026675 | 0.0 | 6.84 Comm | 0.012902 | 0.012902 | 0.012902 | 0.0 | 3.31 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.12 Other | | 0.03518 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635317 -330.2274 -330.2274 446.34301 134.3731 19.737537 1184.9184 -330.2274 0 635400 -330.23684 -330.23684 -7.8146383 -27.189565 19.803306 -16.057655 -330.23684 0 635500 -330.23692 -330.23692 -1.1533656 -1.7837073 -0.48933194 -1.1870577 -330.23692 0 635600 -330.23692 -330.23692 0.034465819 0.84400149 -0.38570948 -0.35489455 -330.23692 0 635700 -330.23692 -330.23692 -0.27500541 -0.018856596 -0.67656172 -0.12959791 -330.23692 0 635800 -330.23692 -330.23692 0.008796247 0.026515002 0.014767462 -0.014893723 -330.23692 0 635853 -330.23692 -330.23692 -0.0034236178 -0.0035936432 -0.00462118 -0.0020560301 -330.23692 0 Loop time of 0.415428 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.2273999 -330.236919063 -330.236919063 Force two-norm initial, final = 1.53533 7.74877e-06 Force max component initial, final = 1.46801 5.7273e-06 Final line search alpha, max atom move = 1 5.7273e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33847 | 0.33847 | 0.33847 | 0.0 | 81.47 Neigh | 0.024692 | 0.024692 | 0.024692 | 0.0 | 5.94 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 3.21 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.03834 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635853 -330.14513 -330.14513 454.19005 58.778007 38.010764 1265.7814 -330.14513 0 635900 -330.15543 -330.15543 -31.142166 1.536761 -6.7914002 -88.171859 -330.15543 0 636000 -330.1556 -330.1556 0.66155388 0.1406424 0.54681665 1.2972026 -330.1556 0 636100 -330.1556 -330.1556 1.7291165 2.4178589 -0.59675823 3.3662488 -330.1556 0 636200 -330.1556 -330.1556 1.0093547 2.5083363 -0.07029277 0.59002053 -330.1556 0 636300 -330.1556 -330.1556 0.29945629 0.92556232 -0.29469327 0.26749983 -330.1556 0 636400 -330.1556 -330.1556 0.00057336426 -0.00047137204 -0.00092158564 0.0031130505 -330.1556 0 636461 -330.1556 -330.1556 -0.00041172723 -0.00038876222 -0.0004342057 -0.00041221378 -330.1556 0 Loop time of 0.495215 on 1 procs for 608 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.14512854 -330.15560339 -330.15560339 Force two-norm initial, final = 1.63214 9.39956e-07 Force max component initial, final = 1.56868 5.38285e-07 Final line search alpha, max atom move = 1 5.38285e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39489 | 0.39489 | 0.39489 | 0.0 | 79.74 Neigh | 0.03881 | 0.03881 | 0.03881 | 0.0 | 7.84 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 3.28 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.13 Other | | 0.04457 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636461 -330.06117 -330.06117 439.03456 -1.5067752 46.728892 1271.8816 -330.06117 0 636500 -330.07114 -330.07114 -30.022308 -135.18521 46.755479 -1.6371974 -330.07114 0 636600 -330.07141 -330.07141 6.7766735 1.8928888 8.8231987 9.6139329 -330.07141 0 636700 -330.07141 -330.07141 -0.067634426 -1.2147432 0.45809621 0.5537437 -330.07141 0 636800 -330.07141 -330.07141 -1.1383278 -1.5025438 -1.6209239 -0.29151567 -330.07141 0 636900 -330.07141 -330.07141 -0.10272603 -0.13022197 0.038667536 -0.21662366 -330.07141 0 636968 -330.07141 -330.07141 -0.0018177723 -0.004410024 -0.012727514 0.011684221 -330.07141 0 Loop time of 0.413306 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.061168875 -330.071412337 -330.071412337 Force two-norm initial, final = 1.6377 4.39832e-05 Force max component initial, final = 1.57675 1.5783e-05 Final line search alpha, max atom move = 1 1.5783e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32587 | 0.32587 | 0.32587 | 0.0 | 78.84 Neigh | 0.035963 | 0.035963 | 0.035963 | 0.0 | 8.70 Comm | 0.013658 | 0.013658 | 0.013658 | 0.0 | 3.30 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.12 Other | | 0.03723 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636968 -329.98045 -329.98045 415.5061 -32.761376 51.944845 1227.3348 -329.98045 0 637000 -329.98936 -329.98936 -92.540153 -187.87012 -2.7408201 -87.009523 -329.98936 0 637100 -329.9897 -329.9897 -2.0078611 -6.1036407 1.0047582 -0.92470072 -329.9897 0 637200 -329.98971 -329.98971 -0.18108165 -0.2287464 0.24417764 -0.55867618 -329.98971 0 637300 -329.98971 -329.98971 -0.094049138 -0.099380251 -0.14257697 -0.040190188 -329.98971 0 637400 -329.98971 -329.98971 0.00054362421 0.006051076 -0.02183961 0.017419407 -329.98971 0 637500 -329.98971 -329.98971 0.0011321047 0.0010130307 0.0014546083 0.00092867504 -329.98971 0 637600 -329.98971 -329.98971 -3.6656082e-07 1.2902558e-07 3.9327343e-06 -5.1614424e-06 -329.98971 0 637700 -329.98971 -329.98971 -1.7386558e-08 4.7174329e-08 2.3318003e-07 -3.3251403e-07 -329.98971 0 637748 -329.98971 -329.98971 -7.5775187e-09 -7.5839822e-09 -7.6656936e-09 -7.4828805e-09 -329.98971 0 Loop time of 0.592181 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.980453426 -329.989711756 -329.989711756 Force two-norm initial, final = 1.57983 2.23619e-11 Force max component initial, final = 1.52202 9.50897e-12 Final line search alpha, max atom move = 1 9.50897e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48486 | 0.48486 | 0.48486 | 0.0 | 81.88 Neigh | 0.033033 | 0.033033 | 0.033033 | 0.0 | 5.58 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 3.21 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.14 Other | | 0.05431 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637748 -329.96374 -329.96374 119.97358 41.774617 -41.171704 359.31783 -329.96374 0 637800 -329.96451 -329.96451 4.1515466 5.5523819 3.3890534 3.5132043 -329.96451 0 637900 -329.96453 -329.96453 1.7690372 0.82908865 2.1663446 2.3116782 -329.96453 0 638000 -329.96453 -329.96453 -0.0074649841 -0.75910399 0.0005801522 0.73612889 -329.96453 0 638100 -329.96453 -329.96453 0.12726124 0.16663844 0.044544306 0.17060098 -329.96453 0 638200 -329.96453 -329.96453 0.0084592927 0.010838913 0.0067374975 0.0078014675 -329.96453 0 638300 -329.96453 -329.96453 1.0991889e-06 -2.5241249e-05 1.2508687e-05 1.6030129e-05 -329.96453 0 638400 -329.96453 -329.96453 1.7182539e-09 1.4269224e-08 1.6832284e-09 -1.0797691e-08 -329.96453 0 638461 -329.96453 -329.96453 3.2842296e-10 6.627932e-09 2.780294e-09 -8.4229571e-09 -329.96453 0 Loop time of 0.519173 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963738147 -329.964530425 -329.964530425 Force two-norm initial, final = 0.466392 2.18644e-11 Force max component initial, final = 0.445735 1.04481e-11 Final line search alpha, max atom move = 1 1.04481e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43341 | 0.43341 | 0.43341 | 0.0 | 83.48 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 3.92 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 3.13 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.13 Other | | 0.04835 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638461 -329.88071 -329.88071 396.53395 -29.635457 53.790945 1165.4464 -329.88071 0 638500 -329.8886 -329.8886 -77.71063 -48.878951 -61.582991 -122.66995 -329.8886 0 638600 -329.88875 -329.88875 -0.14731589 -0.07547529 0.092740186 -0.45921256 -329.88875 0 638700 -329.88875 -329.88875 0.72271969 1.1792904 0.77037974 0.21848894 -329.88875 0 638800 -329.88875 -329.88875 1.2369204 1.7366132 1.0890498 0.88509812 -329.88875 0 638900 -329.88875 -329.88875 0.069624394 0.070830937 0.079850286 0.058191958 -329.88875 0 639000 -329.88875 -329.88875 -0.00015545239 -0.00056079696 -0.00041915686 0.00051359664 -329.88875 0 639072 -329.88875 -329.88875 -8.1499609e-06 -6.7766842e-06 -8.2225288e-06 -9.4506698e-06 -329.88875 0 Loop time of 0.43862 on 1 procs for 611 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 = -329.880709956 -329.888753304 -329.888753304 Force two-norm initial, final = 1.49871 1.77684e-08 Force max component initial, final = 1.44589 1.1723e-08 Final line search alpha, max atom move = 1 1.1723e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36178 | 0.36178 | 0.36178 | 0.0 | 82.48 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 5.15 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.15 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.03979 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639072 -329.81649 -329.81649 344.13293 -43.162204 46.141631 1029.4194 -329.81649 0 639100 -329.82232 -329.82232 -74.59983 -22.743418 -119.02838 -82.027686 -329.82232 0 639200 -329.82264 -329.82264 -7.4023157 -11.034054 -11.713287 0.54039295 -329.82264 0 639300 -329.82264 -329.82264 0.11432339 -0.47414518 0.014339377 0.80277597 -329.82264 0 639400 -329.82264 -329.82264 0.36134061 0.028435502 0.98035535 0.075230975 -329.82264 0 639500 -329.82264 -329.82264 -0.036678117 -0.039928033 -0.031993127 -0.038113192 -329.82264 0 639600 -329.82264 -329.82264 -3.4543319e-05 -2.8430049e-05 -3.132539e-05 -4.3874518e-05 -329.82264 0 639620 -329.82264 -329.82264 -6.0401186e-06 5.0587826e-05 -9.1271128e-05 2.2562945e-05 -329.82264 0 Loop time of 0.41722 on 1 procs for 548 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.816486574 -329.822644645 -329.822644645 Force two-norm initial, final = 1.32364 1.42072e-07 Force max component initial, final = 1.27754 1.13299e-07 Final line search alpha, max atom move = 1 1.13299e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33095 | 0.33095 | 0.33095 | 0.0 | 79.32 Neigh | 0.035182 | 0.035182 | 0.035182 | 0.0 | 8.43 Comm | 0.013764 | 0.013764 | 0.013764 | 0.0 | 3.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.12 Other | | 0.03672 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639620 -329.76239 -329.76239 280.32042 -59.507741 31.539925 868.92909 -329.76239 0 639700 -329.76667 -329.76667 -1.0398841 -33.87075 -2.1515654 32.902663 -329.76667 0 639800 -329.76673 -329.76673 0.098763935 0.22529714 0.55137886 -0.4803842 -329.76673 0 639900 -329.76673 -329.76673 -0.98869875 -1.4966378 -1.2894739 -0.17998464 -329.76673 0 640000 -329.76673 -329.76673 -0.12947833 0.21776639 -1.7488814 1.14268 -329.76673 0 640100 -329.76673 -329.76673 0.0051702201 0.022368772 -0.032820491 0.02596238 -329.76673 0 640200 -329.76673 -329.76673 0.0010043034 0.00017495828 0.00092570692 0.0019122451 -329.76673 0 640300 -329.76673 -329.76673 3.2852141e-05 3.863208e-05 3.1688316e-05 2.8236028e-05 -329.76673 0 640400 -329.76673 -329.76673 -1.6547787e-07 -2.9483432e-07 -2.2329577e-07 2.1696468e-08 -329.76673 0 640456 -329.76673 -329.76673 9.989728e-10 2.0610102e-08 -5.6155337e-08 3.8542153e-08 -329.76673 0 Loop time of 0.63675 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.762392837 -329.766726842 -329.766726842 Force two-norm initial, final = 1.11803 8.98404e-11 Force max component initial, final = 1.07868 6.97256e-11 Final line search alpha, max atom move = 1 6.97256e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53147 | 0.53147 | 0.53147 | 0.0 | 83.47 Neigh | 0.024434 | 0.024434 | 0.024434 | 0.0 | 3.84 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 3.16 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.05978 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 69 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 : 640456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640456 -329.71809 -329.71809 217.80593 -64.02835 17.705683 699.74047 -329.71809 0 640500 -329.72076 -329.72076 -55.801619 4.7942319 -41.780323 -130.41877 -329.72076 0 640600 -329.72087 -329.72087 -5.6860144 -14.345936 4.0609144 -6.7730214 -329.72087 0 640700 -329.72088 -329.72088 -0.9673581 -1.7809497 2.1266402 -3.2477648 -329.72088 0 640800 -329.72088 -329.72088 -0.50066205 1.7471217 -1.9221642 -1.3269437 -329.72088 0 640900 -329.72088 -329.72088 0.17429672 0.30200189 0.017040533 0.20384775 -329.72088 0 641000 -329.72088 -329.72088 0.0060927785 -0.020145181 0.054794164 -0.016370648 -329.72088 0 641100 -329.72088 -329.72088 0.032122011 0.029999226 0.020679015 0.045687791 -329.72088 0 641128 -329.72088 -329.72088 0.0047560277 0.017219959 0.035750318 -0.038702194 -329.72088 0 Loop time of 0.525666 on 1 procs for 672 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.718086818 -329.720884065 -329.720884065 Force two-norm initial, final = 0.90146 7.20732e-05 Force max component initial, final = 0.868857 4.80514e-05 Final line search alpha, max atom move = 1 4.80514e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41548 | 0.41548 | 0.41548 | 0.0 | 79.04 Neigh | 0.046069 | 0.046069 | 0.046069 | 0.0 | 8.76 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 3.29 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.11 Other | | 0.04604 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641128 -329.68349 -329.68349 164.55689 -46.643711 8.375997 531.9384 -329.68349 0 641200 -329.68509 -329.68509 5.7093018 -6.0885498 0.074379498 23.142076 -329.68509 0 641300 -329.68512 -329.68512 -0.34557601 -0.026925598 -0.36702122 -0.64278122 -329.68512 0 641400 -329.68512 -329.68512 -0.98947543 0.065893522 -1.6344288 -1.399891 -329.68512 0 641500 -329.68512 -329.68512 -0.018351162 -0.021333575 -0.01350669 -0.020213221 -329.68512 0 641600 -329.68512 -329.68512 -0.056405585 -0.082462567 -0.021938382 -0.064815805 -329.68512 0 641700 -329.68512 -329.68512 -0.047328194 -0.065696205 -0.024643656 -0.051644721 -329.68512 0 641800 -329.68512 -329.68512 -0.020074525 0.0013687584 -0.059445807 -0.0021465266 -329.68512 0 641900 -329.68512 -329.68512 0.0024904035 -0.0018070935 5.8591362e-05 0.0092197126 -329.68512 0 642000 -329.68512 -329.68512 0.00012895636 0.00023463399 0.00012784538 2.4389706e-05 -329.68512 0 642100 -329.68512 -329.68512 -1.1556598e-06 -8.1249864e-07 -1.0637382e-06 -1.5907425e-06 -329.68512 0 642137 -329.68512 -329.68512 5.0810441e-06 5.7298337e-06 4.1808139e-06 5.3324847e-06 -329.68512 0 Loop time of 0.764643 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683493353 -329.685116513 -329.685116513 Force two-norm initial, final = 0.684997 1.10436e-08 Force max component initial, final = 0.660623 7.11748e-09 Final line search alpha, max atom move = 1 7.11748e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63302 | 0.63302 | 0.63302 | 0.0 | 82.79 Neigh | 0.035791 | 0.035791 | 0.035791 | 0.0 | 4.68 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 3.14 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.12 Other | | 0.07073 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642137 -329.65906 -329.65906 119.30169 -13.104883 3.1615959 367.84837 -329.65906 0 642200 -329.65983 -329.65983 6.3123036 4.4675921 8.387626 6.0816927 -329.65983 0 642300 -329.65985 -329.65985 0.39483102 0.038888739 0.87549271 0.27011161 -329.65985 0 642400 -329.65985 -329.65985 0.07353813 0.080164198 0.19978103 -0.059330842 -329.65985 0 642500 -329.65985 -329.65985 -0.19180534 -0.17949732 -0.18491091 -0.2110078 -329.65985 0 642600 -329.65985 -329.65985 0.0026406308 0.020871346 0.0070534962 -0.02000295 -329.65985 0 642700 -329.65985 -329.65985 -0.0050024103 -0.0066110634 -0.0069509186 -0.001445249 -329.65985 0 642800 -329.65985 -329.65985 8.473856e-06 -7.3836208e-06 1.9373467e-05 1.3431722e-05 -329.65985 0 642821 -329.65985 -329.65985 -3.9503691e-05 -2.5609706e-05 -0.00012166776 2.8766388e-05 -329.65985 0 Loop time of 0.528445 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659056714 -329.659845846 -329.659845846 Force two-norm initial, final = 0.472428 1.60105e-07 Force max component initial, final = 0.456902 1.5114e-07 Final line search alpha, max atom move = 1 1.5114e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44041 | 0.44041 | 0.44041 | 0.0 | 83.34 Neigh | 0.020654 | 0.020654 | 0.020654 | 0.0 | 3.91 Comm | 0.016428 | 0.016428 | 0.016428 | 0.0 | 3.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.13 Other | | 0.05016 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 642821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642821 -329.64552 -329.64552 71.066831 10.673484 0.4875218 202.03949 -329.64552 0 642900 -329.64577 -329.64577 0.76856933 1.0233643 0.50813068 0.77421304 -329.64577 0 643000 -329.64577 -329.64577 -0.81217733 -0.077410943 -2.1172334 -0.24188764 -329.64577 0 643100 -329.64577 -329.64577 -0.01813382 -0.013301976 -0.02216183 -0.018937655 -329.64577 0 643200 -329.64577 -329.64577 0.0027174621 0.0021959699 0.0033682078 0.0025882085 -329.64577 0 643300 -329.64577 -329.64577 1.3644777e-06 1.5475128e-06 5.1968781e-07 2.0262325e-06 -329.64577 0 643386 -329.64577 -329.64577 -1.3924331e-08 1.6037334e-08 3.0761203e-08 -8.857153e-08 -329.64577 0 Loop time of 0.40468 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645517823 -329.645769559 -329.645769559 Force two-norm initial, final = 0.260074 1.2466e-10 Force max component initial, final = 0.250978 1.10025e-10 Final line search alpha, max atom move = 1 1.10025e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 85.40 Neigh | 0.0081158 | 0.0081158 | 0.0081158 | 0.0 | 2.01 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.02 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.12 Other | | 0.03816 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 643386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643386 -329.64338 -329.64338 11.549258 4.4160908 -0.75389068 30.985574 -329.64338 0 643400 -329.64339 -329.64339 0.83416808 0.76986405 -0.48274546 2.2153857 -329.64339 0 643500 -329.64339 -329.64339 1.0513064 0.59687227 1.2790491 1.2779979 -329.64339 0 643600 -329.64339 -329.64339 -0.8947035 -0.76127384 -1.0019296 -0.92090705 -329.64339 0 643700 -329.64339 -329.64339 -0.047008544 -0.24356541 0.057274603 0.045265179 -329.64339 0 643800 -329.64339 -329.64339 -0.27358092 -0.0074585312 -0.37105487 -0.44222935 -329.64339 0 643900 -329.64339 -329.64339 -0.031650574 -0.004150431 -0.10639038 0.015589091 -329.64339 0 644000 -329.64339 -329.64339 -0.0076302131 0.019821075 -0.020442166 -0.022269548 -329.64339 0 644100 -329.64339 -329.64339 0.0042169752 0.0039014867 0.0041222263 0.0046272127 -329.64339 0 644200 -329.64339 -329.64339 3.2218817e-06 3.9640138e-06 3.3291647e-06 2.3724667e-06 -329.64339 0 644300 -329.64339 -329.64339 6.4389897e-09 6.4574812e-09 8.7875492e-09 4.0719386e-09 -329.64339 0 644374 -329.64339 -329.64339 -8.846633e-09 8.7372523e-09 -2.3826873e-08 -1.1450278e-08 -329.64339 0 Loop time of 0.71925 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.643375223 -329.643394817 -329.643394817 Force two-norm initial, final = 0.0431307 3.47297e-11 Force max component initial, final = 0.0384935 2.96007e-11 Final line search alpha, max atom move = 1 2.96007e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62247 | 0.62247 | 0.62247 | 0.0 | 86.54 Neigh | 0.0052352 | 0.0052352 | 0.0052352 | 0.0 | 0.73 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.98 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.12 Other | | 0.06905 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 644374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644374 -329.65268 -329.65268 -49.545077 -10.407489 -1.3822888 -136.84545 -329.65268 0 644400 -329.65279 -329.65279 -0.34720565 -0.094597533 -0.59452558 -0.35249383 -329.65279 0 644500 -329.6528 -329.6528 0.33087099 0.80907971 0.42093576 -0.2374025 -329.6528 0 644600 -329.6528 -329.6528 0.28417154 0.51153992 -0.065258644 0.40623335 -329.6528 0 644700 -329.6528 -329.6528 0.12413757 0.23057189 0.13824907 0.0035917401 -329.6528 0 644800 -329.6528 -329.6528 -0.00076706325 -0.0004634725 -0.00041499288 -0.0014227244 -329.6528 0 644900 -329.6528 -329.6528 -2.8509713e-08 8.3483897e-07 7.1344424e-07 -1.6338124e-06 -329.6528 0 644941 -329.6528 -329.6528 1.1809184e-08 4.671467e-08 7.9901175e-08 -9.1188294e-08 -329.6528 0 Loop time of 0.406621 on 1 procs for 567 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.652676082 -329.652800026 -329.652800026 Force two-norm initial, final = 0.176589 1.79587e-10 Force max component initial, final = 0.170006 1.13285e-10 Final line search alpha, max atom move = 1 1.13285e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34983 | 0.34983 | 0.34983 | 0.0 | 86.03 Neigh | 0.005765 | 0.005765 | 0.005765 | 0.0 | 1.42 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 2.98 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.12 Other | | 0.03832 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 644941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644941 -329.67309 -329.67309 -97.566227 0.4178649 -2.3646168 -290.75193 -329.67309 0 645000 -329.67361 -329.67361 -7.7053334 -22.902251 -7.1330196 6.9192699 -329.67361 0 645100 -329.67362 -329.67362 -0.25985262 -0.68157695 -0.093401811 -0.004579104 -329.67362 0 645200 -329.67362 -329.67362 -0.0098684172 -0.014610112 -0.0011632054 -0.013831934 -329.67362 0 645300 -329.67362 -329.67362 -0.021931848 -0.046596555 -0.05110157 0.031902582 -329.67362 0 645347 -329.67362 -329.67362 0.00024086617 -0.0014041168 -0.00020743616 0.0023341514 -329.67362 0 Loop time of 0.293823 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.673093938 -329.673622502 -329.673622502 Force two-norm initial, final = 0.373322 1.34954e-05 Force max component initial, final = 0.36119 2.89969e-06 Final line search alpha, max atom move = 1 2.89969e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24272 | 0.24272 | 0.24272 | 0.0 | 82.61 Neigh | 0.015676 | 0.015676 | 0.015676 | 0.0 | 5.34 Comm | 0.0091248 | 0.0091248 | 0.0091248 | 0.0 | 3.11 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.12 Other | | 0.02588 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 645347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645347 -329.704 -329.704 -135.41225 31.571323 -4.7735668 -433.0345 -329.704 0 645400 -329.70516 -329.70516 -13.102343 4.0998476 -17.537018 -25.869857 -329.70516 0 645500 -329.70519 -329.70519 -2.9221786 -3.9108793 -0.93180532 -3.9238512 -329.70519 0 645600 -329.70519 -329.70519 -0.18644989 -0.12075732 -0.54117365 0.10258131 -329.70519 0 645700 -329.70519 -329.70519 0.024945954 -0.073694155 0.14298135 0.0055506661 -329.70519 0 645800 -329.70519 -329.70519 -0.00075071647 -0.0019937234 0.0017938317 -0.0020522577 -329.70519 0 645819 -329.70519 -329.70519 0.00051022725 0.0028907618 -0.0032010475 0.0018409674 -329.70519 0 Loop time of 0.376394 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.704000832 -329.705189275 -329.705189275 Force two-norm initial, final = 0.557248 5.85282e-06 Force max component initial, final = 0.537893 3.97567e-06 Final line search alpha, max atom move = 1 3.97567e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30267 | 0.30267 | 0.30267 | 0.0 | 80.41 Neigh | 0.027813 | 0.027813 | 0.027813 | 0.0 | 7.39 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 3.22 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.03325 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 70 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 : 645819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645819 -329.74487 -329.74487 -176.62903 54.128963 -10.400737 -573.61533 -329.74487 0 645900 -329.74698 -329.74698 -4.0398582 -3.7513418 0.41984135 -8.7880741 -329.74698 0 646000 -329.747 -329.747 -0.032067314 0.20579118 -0.49240776 0.19041464 -329.747 0 646100 -329.747 -329.747 -0.0089717497 0.093482427 -0.033542245 -0.086855431 -329.747 0 646200 -329.747 -329.747 7.751283e-05 0.0022877041 -0.0030358628 0.00098069715 -329.747 0 646239 -329.747 -329.747 0.00075925206 0.00032204765 0.0010156981 0.00094001044 -329.747 0 Loop time of 0.323762 on 1 procs for 420 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744873467 -329.747004193 -329.747004193 Force two-norm initial, final = 0.739249 1.86024e-06 Force max component initial, final = 0.712426 1.26129e-06 Final line search alpha, max atom move = 1 1.26129e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2594 | 0.2594 | 0.2594 | 0.0 | 80.12 Neigh | 0.026036 | 0.026036 | 0.026036 | 0.0 | 8.04 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 3.21 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.10 Other | | 0.02753 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 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 : 646239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646239 -329.79573 -329.79573 -228.16342 53.440741 -20.677492 -717.25352 -329.79573 0 646300 -329.79907 -329.79907 -4.9201814 2.7091423 -17.805133 0.33544685 -329.79907 0 646400 -329.79913 -329.79913 1.0353134 0.98715673 0.8574119 1.2613714 -329.79913 0 646500 -329.79914 -329.79914 -0.13913704 -0.14445213 -0.2349213 -0.038037699 -329.79914 0 646600 -329.79914 -329.79914 -0.2273706 1.4381031 -0.81626023 -1.3039547 -329.79914 0 646700 -329.79914 -329.79914 -0.057964484 0.0025778892 -0.10436315 -0.072108189 -329.79914 0 646800 -329.79914 -329.79914 -8.238574e-05 3.3307482e-06 -0.00022605887 -2.4429099e-05 -329.79914 0 646900 -329.79914 -329.79914 -3.9617697e-06 -3.061313e-05 1.0040683e-05 8.6871385e-06 -329.79914 0 646911 -329.79914 -329.79914 1.2787029e-05 1.9017179e-05 -3.2925078e-06 2.2636417e-05 -329.79914 0 Loop time of 0.503372 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79572668 -329.79913521 -329.79913521 Force two-norm initial, final = 0.922792 4.76681e-08 Force max component initial, final = 0.890677 2.81125e-08 Final line search alpha, max atom move = 1 2.81125e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41207 | 0.41207 | 0.41207 | 0.0 | 81.86 Neigh | 0.029702 | 0.029702 | 0.029702 | 0.0 | 5.90 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 3.15 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.045 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 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 : 646911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646911 -329.8571 -329.8571 -285.9222 35.391395 -34.371901 -858.78609 -329.8571 0 647000 -329.86206 -329.86206 7.2069299 6.5434577 6.6861036 8.3912283 -329.86206 0 647100 -329.8621 -329.8621 -0.12344061 -0.36857282 -0.16281801 0.16106901 -329.8621 0 647200 -329.8621 -329.8621 -0.033341334 0.02426017 0.037440811 -0.16172498 -329.8621 0 647300 -329.8621 -329.8621 0.026788319 0.18606987 -0.11998391 0.014278997 -329.8621 0 647400 -329.8621 -329.8621 -0.0012696862 -0.00038616303 -0.0020451095 -0.0013777859 -329.8621 0 647500 -329.8621 -329.8621 -0.00011839637 -0.00012758962 -0.00012709259 -0.00010050691 -329.8621 0 647600 -329.8621 -329.8621 -1.169719e-07 1.629453e-06 -2.9741475e-06 9.9377877e-07 -329.8621 0 647700 -329.8621 -329.8621 1.5466114e-07 2.0377788e-07 1.0604884e-07 1.541567e-07 -329.8621 0 647800 -329.8621 -329.8621 -6.6712073e-08 -8.8853549e-08 -5.2150551e-08 -5.913212e-08 -329.8621 0 647809 -329.8621 -329.8621 -2.9564733e-08 1.1114678e-09 -4.5606129e-08 -4.4199537e-08 -329.8621 0 Loop time of 0.684394 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.857097125 -329.862104977 -329.862104977 Force two-norm initial, final = 1.10297 8.16925e-11 Force max component initial, final = 1.0662 5.6606e-11 Final line search alpha, max atom move = 1 5.6606e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56602 | 0.56602 | 0.56602 | 0.0 | 82.70 Neigh | 0.032927 | 0.032927 | 0.032927 | 0.0 | 4.81 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 3.13 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.13 Other | | 0.06303 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647809 -329.92944 -329.92944 -336.69169 16.903563 -45.619897 -981.35874 -329.92944 0 647900 -329.93616 -329.93616 -0.60232729 0.52956311 2.0862036 -4.4227485 -329.93616 0 648000 -329.93617 -329.93617 -0.99571395 -1.2442284 -0.74139973 -1.0015138 -329.93617 0 648100 -329.93617 -329.93617 -0.64976731 -0.80062271 -0.76634074 -0.38233847 -329.93617 0 648200 -329.93617 -329.93617 -0.052988222 -0.034140715 -0.077903067 -0.046920885 -329.93617 0 648236 -329.93617 -329.93617 0.020669074 0.0059080076 0.030014423 0.02608479 -329.93617 0 Loop time of 0.348657 on 1 procs for 427 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929439363 -329.936174781 -329.936174781 Force two-norm initial, final = 1.26008 6.85435e-05 Force max component initial, final = 1.21804 3.72419e-05 Final line search alpha, max atom move = 1 3.72419e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26792 | 0.26792 | 0.26792 | 0.0 | 76.84 Neigh | 0.038722 | 0.038722 | 0.038722 | 0.0 | 11.11 Comm | 0.011754 | 0.011754 | 0.011754 | 0.0 | 3.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.11 Other | | 0.0298 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 98 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648236 -330.01188 -330.01188 -366.98673 10.069094 -47.902096 -1063.1272 -330.01188 0 648300 -330.01999 -330.01999 -97.728834 -72.178464 -102.34428 -118.66376 -330.01999 0 648400 -330.0201 -330.0201 -5.3592729 3.7991654 -10.49266 -9.3843245 -330.0201 0 648500 -330.02011 -330.02011 2.7462145 4.4768645 1.1510404 2.6107385 -330.02011 0 648600 -330.02011 -330.02011 0.027702313 0.029389246 0.027239495 0.026478199 -330.02011 0 648700 -330.02011 -330.02011 6.5359293e-05 1.7227873e-05 0.00030312643 -0.00012427642 -330.02011 0 648800 -330.02011 -330.02011 6.5188737e-05 -9.2358123e-05 0.00025716286 3.0761478e-05 -330.02011 0 648900 -330.02011 -330.02011 7.430014e-07 1.1610872e-06 2.4490253e-07 8.2301446e-07 -330.02011 0 648951 -330.02011 -330.02011 9.2158816e-09 -1.7651073e-08 4.2087373e-08 3.2113452e-09 -330.02011 0 Loop time of 0.529137 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011878643 -330.020109802 -330.020109802 Force two-norm initial, final = 1.36605 1.3681e-10 Force max component initial, final = 1.31911 5.22046e-11 Final line search alpha, max atom move = 1 5.22046e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4301 | 0.4301 | 0.4301 | 0.0 | 81.28 Neigh | 0.035636 | 0.035636 | 0.035636 | 0.0 | 6.73 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 3.18 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.04582 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648951 -330.10128 -330.10128 -378.14856 2.6117569 -42.207038 -1094.8504 -330.10128 0 649000 -330.11019 -330.11019 27.425044 51.205704 27.505318 3.5641092 -330.11019 0 649100 -330.11051 -330.11051 -8.7159204 -1.0550959 -15.088473 -10.004192 -330.11051 0 649200 -330.11051 -330.11051 0.5633502 0.10719346 0.9210687 0.66178845 -330.11051 0 649300 -330.11051 -330.11051 0.23465022 0.11077449 0.34627414 0.24690202 -330.11051 0 649400 -330.11051 -330.11051 0.018532943 0.022683589 0.033247187 -0.00033194799 -330.11051 0 649500 -330.11051 -330.11051 0.00028732439 0.0013380692 -0.00043089486 -4.5201179e-05 -330.11051 0 649600 -330.11051 -330.11051 2.9762226e-06 8.7439896e-06 -1.33068e-06 1.515358e-06 -330.11051 0 649700 -330.11051 -330.11051 1.3220823e-07 3.3873021e-08 -1.5575133e-07 5.1850301e-07 -330.11051 0 649788 -330.11051 -330.11051 -5.4378105e-09 -2.2422972e-09 -3.0821478e-09 -1.0988987e-08 -330.11051 0 Loop time of 0.618278 on 1 procs for 837 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.101284304 -330.110514082 -330.110514082 Force two-norm initial, final = 1.40861 1.8358e-11 Force max component initial, final = 1.35801 1.36332e-11 Final line search alpha, max atom move = 1 1.36332e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50774 | 0.50774 | 0.50774 | 0.0 | 82.12 Neigh | 0.035897 | 0.035897 | 0.035897 | 0.0 | 5.81 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 3.15 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.12 Other | | 0.05433 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649788 -330.19268 -330.19268 -378.42813 -24.178885 -32.55091 -1078.5546 -330.19268 0 649800 -330.2012 -330.2012 181.60694 17.484709 347.72744 179.60867 -330.2012 0 649900 -330.20225 -330.20225 -5.6453051 -21.434634 12.484295 -7.9855765 -330.20225 0 650000 -330.20228 -330.20228 1.1966678 1.860879 0.87940468 0.84971975 -330.20228 0 650100 -330.20228 -330.20228 0.12674812 0.49345412 0.09098842 -0.20419816 -330.20228 0 650200 -330.20228 -330.20228 -0.033483735 -0.034747195 -0.027833348 -0.037870662 -330.20228 0 650300 -330.20228 -330.20228 -2.0437643e-05 1.5472131e-05 -2.4637166e-05 -5.2147894e-05 -330.20228 0 650400 -330.20228 -330.20228 -3.591023e-07 5.8578342e-06 -1.2384212e-05 5.4490708e-06 -330.20228 0 650500 -330.20228 -330.20228 -1.8659767e-07 -2.1779108e-07 1.7575909e-07 -5.1776102e-07 -330.20228 0 650581 -330.20228 -330.20228 -3.3352219e-09 -1.1226125e-08 -7.1028498e-09 8.3233088e-09 -330.20228 0 Loop time of 0.60705 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19268214 -330.202276503 -330.202276503 Force two-norm initial, final = 1.39014 2.10303e-11 Force max component initial, final = 1.33735 1.39119e-11 Final line search alpha, max atom move = 1 1.39119e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4953 | 0.4953 | 0.4953 | 0.0 | 81.59 Neigh | 0.037547 | 0.037547 | 0.037547 | 0.0 | 6.19 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 3.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.12 Other | | 0.05414 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650581 -330.27997 -330.27997 -364.80703 -68.775086 -17.318864 -1008.3271 -330.27997 0 650600 -330.28838 -330.28838 -5.7591304 29.787539 83.970234 -131.03516 -330.28838 0 650700 -330.28901 -330.28901 -2.8354208 -22.422947 1.7709883 12.145697 -330.28901 0 650800 -330.28905 -330.28905 -0.72840891 -0.85030781 -2.7789405 1.4440216 -330.28905 0 650900 -330.28905 -330.28905 -0.24353685 -0.35885823 0.32348439 -0.69523672 -330.28905 0 651000 -330.28905 -330.28905 -0.020832347 -0.078621806 -0.0083408702 0.024465635 -330.28905 0 651100 -330.28905 -330.28905 -9.3010271e-05 -0.00042525149 0.00039733381 -0.00025111314 -330.28905 0 651200 -330.28905 -330.28905 -4.2883773e-05 -4.7592901e-05 -4.0781071e-05 -4.0277346e-05 -330.28905 0 651300 -330.28905 -330.28905 2.0372273e-07 5.8574522e-07 -2.7095457e-07 2.9637754e-07 -330.28905 0 651400 -330.28905 -330.28905 -1.4441206e-10 -2.7222271e-08 1.9091589e-08 7.697446e-09 -330.28905 0 651459 -330.28905 -330.28905 2.0788719e-08 2.6928529e-08 2.527702e-09 3.2909927e-08 -330.28905 0 Loop time of 0.6495 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279972594 -330.289053998 -330.289053998 Force two-norm initial, final = 1.30392 5.30216e-11 Force max component initial, final = 1.24986 4.0803e-11 Final line search alpha, max atom move = 1 4.0803e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53391 | 0.53391 | 0.53391 | 0.0 | 82.20 Neigh | 0.036302 | 0.036302 | 0.036302 | 0.0 | 5.59 Comm | 0.020667 | 0.020667 | 0.020667 | 0.0 | 3.18 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.12 Other | | 0.05768 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651459 -330.35594 -330.35594 -320.85033 -112.10864 10.28109 -860.72344 -330.35594 0 651500 -330.36299 -330.36299 -14.887522 31.152816 -34.592692 -41.222691 -330.36299 0 651600 -330.36325 -330.36325 -0.83953575 -0.86290799 -1.2355819 -0.42011739 -330.36325 0 651700 -330.36325 -330.36325 -0.46810385 -0.85082188 -0.6456405 0.092150826 -330.36325 0 651800 -330.36325 -330.36325 -0.13023676 0.21096228 -0.21745394 -0.38421861 -330.36325 0 651900 -330.36325 -330.36325 -0.060503186 -0.18338178 -0.061262855 0.063135081 -330.36325 0 652000 -330.36325 -330.36325 -0.024111506 -0.016560063 -0.022446348 -0.033328106 -330.36325 0 652100 -330.36325 -330.36325 -0.00043721 -0.0023368776 -0.0026534545 0.0036787021 -330.36325 0 652200 -330.36325 -330.36325 -4.9774948e-07 1.4601964e-05 1.2905963e-05 -2.9001176e-05 -330.36325 0 652206 -330.36325 -330.36325 -0.00016047513 -8.9006956e-05 -5.5346488e-05 -0.00033707193 -330.36325 0 Loop time of 0.542525 on 1 procs for 747 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355935836 -330.363252623 -330.363252623 Force two-norm initial, final = 1.1209 4.40136e-07 Force max component initial, final = 1.06657 4.17782e-07 Final line search alpha, max atom move = 1 4.17782e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 82.78 Neigh | 0.02756 | 0.02756 | 0.02756 | 0.0 | 5.08 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 3.12 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.12 Other | | 0.04812 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652206 -330.41258 -330.41258 -228.3088 -133.4057 51.856101 -603.3768 -330.41258 0 652300 -330.41673 -330.41673 4.2860086 14.00548 4.3278935 -5.4753472 -330.41673 0 652400 -330.41676 -330.41676 -0.61270935 -2.3398598 3.1361134 -2.6343816 -330.41676 0 652500 -330.41677 -330.41677 -2.0520139 -3.2502223 -3.430986 0.52516662 -330.41677 0 652600 -330.41677 -330.41677 -0.15250103 -0.080503546 -0.029387393 -0.34761214 -330.41677 0 652700 -330.41677 -330.41677 -0.17076819 -0.32456073 -0.4001918 0.21244797 -330.41677 0 652800 -330.41677 -330.41677 -0.064477531 -0.011929683 -0.020057823 -0.16144509 -330.41677 0 652900 -330.41677 -330.41677 -0.1533924 -0.14797155 -0.28544063 -0.026765017 -330.41677 0 653000 -330.41677 -330.41677 4.7426261e-05 -0.00037825371 0.00024441019 0.0002761223 -330.41677 0 653100 -330.41677 -330.41677 -1.4770574e-09 -2.8906743e-09 1.0503625e-08 -1.2044122e-08 -330.41677 0 653154 -330.41677 -330.41677 2.5654451e-08 5.080312e-08 5.5736037e-09 2.058663e-08 -330.41677 0 Loop time of 0.735272 on 1 procs for 948 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412584234 -330.416765976 -330.416765976 Force two-norm initial, final = 0.801128 7.00789e-11 Force max component initial, final = 0.747471 6.2919e-11 Final line search alpha, max atom move = 1 6.2919e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60346 | 0.60346 | 0.60346 | 0.0 | 82.07 Neigh | 0.041624 | 0.041624 | 0.041624 | 0.0 | 5.66 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 3.12 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.13 Other | | 0.06615 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653154 -330.44357 -330.44357 -92.911873 -126.13036 99.87217 -252.47743 -330.44357 0 653200 -330.44449 -330.44449 2.3624819 2.2246766 2.4247641 2.4380051 -330.44449 0 653300 -330.44452 -330.44452 2.7974451 3.4572709 5.3249297 -0.38986526 -330.44452 0 653400 -330.44452 -330.44452 0.61395021 0.74242672 -0.30511483 1.4045387 -330.44452 0 653500 -330.44452 -330.44452 0.36821061 0.7002425 0.68347567 -0.27908634 -330.44452 0 653600 -330.44452 -330.44452 -0.45519815 -0.78715738 -0.073560076 -0.50487698 -330.44452 0 653700 -330.44452 -330.44452 -0.056316323 -0.14114233 -0.074219665 0.046413026 -330.44452 0 653800 -330.44452 -330.44452 -0.092545979 0.11642915 -0.17980452 -0.21426257 -330.44452 0 653900 -330.44452 -330.44452 0.02097378 0.025123929 0.011083779 0.026713633 -330.44452 0 654000 -330.44452 -330.44452 -0.0056565517 -0.0057914387 -0.012979829 0.0018016122 -330.44452 0 654100 -330.44452 -330.44452 -1.8195214e-05 4.1411092e-05 -9.879262e-05 2.795886e-06 -330.44452 0 654200 -330.44452 -330.44452 2.4611713e-06 2.4816656e-06 1.8675356e-06 3.0343126e-06 -330.44452 0 654300 -330.44452 -330.44452 3.862798e-09 5.1379593e-09 6.682519e-09 -2.3208428e-10 -330.44452 0 654326 -330.44452 -330.44452 2.7615395e-09 3.0212727e-09 1.649033e-09 3.6143128e-09 -330.44452 0 Loop time of 0.892852 on 1 procs for 1172 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44357396 -330.444519882 -330.444519882 Force two-norm initial, final = 0.385249 7.73749e-12 Force max component initial, final = 0.312704 4.4769e-12 Final line search alpha, max atom move = 1 4.4769e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76177 | 0.76177 | 0.76177 | 0.0 | 85.32 Neigh | 0.02372 | 0.02372 | 0.02372 | 0.0 | 2.66 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 2.93 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.03 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.12 Other | | 0.07988 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 64 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 : 654326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654326 -330.4466 -330.4466 61.150175 -116.5484 161.66791 138.33102 -330.4466 0 654400 -330.44689 -330.44689 -2.3031366 -3.5427555 4.5991474 -7.9658019 -330.44689 0 654500 -330.4469 -330.4469 -0.21009705 -0.36497631 0.052616646 -0.31793148 -330.4469 0 654600 -330.4469 -330.4469 0.036017767 0.1106998 -0.018124774 0.015478275 -330.4469 0 654700 -330.4469 -330.4469 0.040578599 0.045643545 0.042795301 0.033296951 -330.4469 0 654800 -330.4469 -330.4469 -9.6395427e-05 -0.00010314676 -0.00010984928 -7.6190245e-05 -330.4469 0 654900 -330.4469 -330.4469 -4.0140839e-07 7.7927586e-06 -1.4235162e-05 5.2381781e-06 -330.4469 0 654933 -330.4469 -330.4469 7.2733719e-07 4.741417e-07 1.0268033e-06 6.8106656e-07 -330.4469 0 Loop time of 0.468418 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446603985 -330.446896544 -330.446896544 Force two-norm initial, final = 0.306872 1.77181e-09 Force max component initial, final = 0.200214 1.27145e-09 Final line search alpha, max atom move = 1 1.27145e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39663 | 0.39663 | 0.39663 | 0.0 | 84.68 Neigh | 0.012594 | 0.012594 | 0.012594 | 0.0 | 2.69 Comm | 0.014378 | 0.014378 | 0.014378 | 0.0 | 3.07 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.04411 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 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 : 654933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654933 -330.42503 -330.42503 172.61747 -132.20236 209.90208 440.1527 -330.42503 0 655000 -330.42667 -330.42667 -4.38039 -1.5969416 -12.952714 1.4084857 -330.42667 0 655100 -330.42669 -330.42669 1.7400605 2.5098718 3.8368231 -1.1265134 -330.42669 0 655200 -330.42669 -330.42669 0.65358043 -0.39874838 1.2226471 1.1368426 -330.42669 0 655300 -330.42669 -330.42669 3.2116842 1.9293339 4.491112 3.2146068 -330.42669 0 655400 -330.42669 -330.42669 0.014101261 0.083805511 -0.084311143 0.042809416 -330.42669 0 655500 -330.42669 -330.42669 0.011067459 0.033948928 -0.031530193 0.03078364 -330.42669 0 655545 -330.42669 -330.42669 -0.0060406015 -0.0016972109 -0.0098896191 -0.0065349746 -330.42669 0 Loop time of 0.470797 on 1 procs for 612 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.425030392 -330.426692678 -330.426692678 Force two-norm initial, final = 0.646644 2.47359e-05 Force max component initial, final = 0.545123 1.22474e-05 Final line search alpha, max atom move = 1 1.22474e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39257 | 0.39257 | 0.39257 | 0.0 | 83.38 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 4.10 Comm | 0.014509 | 0.014509 | 0.014509 | 0.0 | 3.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04373 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655545 -330.38726 -330.38726 220.13628 -153.9932 222.53405 591.86799 -330.38726 0 655600 -330.38999 -330.38999 6.8471656 -29.343235 -1.7946361 51.679368 -330.38999 0 655700 -330.39005 -330.39005 1.3310851 5.3305913 -4.2433469 2.9060109 -330.39005 0 655800 -330.39005 -330.39005 -0.13173724 0.29799009 0.027429027 -0.72063083 -330.39005 0 655900 -330.39005 -330.39005 0.0029536316 0.10356202 0.088163838 -0.18286496 -330.39005 0 656000 -330.39005 -330.39005 0.00018253415 0.0014633541 0.0012113034 -0.0021270551 -330.39005 0 656100 -330.39005 -330.39005 1.2965259e-05 7.7447241e-05 3.1161287e-05 -6.9712751e-05 -330.39005 0 656200 -330.39005 -330.39005 2.0548605e-06 6.01703e-06 8.2498948e-07 -6.7743789e-07 -330.39005 0 656300 -330.39005 -330.39005 4.6890473e-07 -8.1278191e-07 -6.6023529e-07 2.8797314e-06 -330.39005 0 656363 -330.39005 -330.39005 -1.1894216e-08 -3.3776244e-09 -2.2157046e-08 -1.0147977e-08 -330.39005 0 Loop time of 0.652079 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 = -330.38725681 -330.390047165 -330.390047165 Force two-norm initial, final = 0.835205 3.12651e-11 Force max component initial, final = 0.733109 2.74441e-11 Final line search alpha, max atom move = 1 2.74441e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54196 | 0.54196 | 0.54196 | 0.0 | 83.11 Neigh | 0.027325 | 0.027325 | 0.027325 | 0.0 | 4.19 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 3.13 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.13 Other | | 0.0614 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 69 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 : 656363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656363 -330.34082 -330.34082 231.60486 -163.92931 213.5703 645.17358 -330.34082 0 656400 -330.34387 -330.34387 18.883339 29.790497 9.8644925 16.995029 -330.34387 0 656500 -330.344 -330.344 0.83261457 5.3569721 -0.082653208 -2.7764752 -330.344 0 656600 -330.344 -330.344 -0.045273388 -0.1832508 -0.0018578952 0.049288532 -330.344 0 656700 -330.344 -330.344 0.019006222 0.030207318 0.020719144 0.0060922039 -330.344 0 656800 -330.344 -330.344 0.00024462073 0.00026039856 0.00025758878 0.00021587485 -330.344 0 656900 -330.344 -330.344 1.1561329e-07 7.8839569e-08 1.140054e-07 1.5399491e-07 -330.344 0 656969 -330.344 -330.344 3.0459957e-09 1.158808e-08 2.5764263e-09 -5.0265193e-09 -330.344 0 Loop time of 0.514134 on 1 procs for 606 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 = -330.340817419 -330.343998063 -330.343998063 Force two-norm initial, final = 0.897919 1.80024e-11 Force max component initial, final = 0.799252 1.4362e-11 Final line search alpha, max atom move = 1 1.4362e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42405 | 0.42405 | 0.42405 | 0.0 | 82.48 Neigh | 0.02471 | 0.02471 | 0.02471 | 0.0 | 4.81 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 2.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.11 Other | | 0.04963 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656969 -330.29176 -330.29176 223.55559 -154.69223 192.56606 632.79295 -330.29176 0 657000 -330.29459 -330.29459 5.1216857 5.0981625 -5.6393792 15.906274 -330.29459 0 657100 -330.29473 -330.29473 1.1155251 -1.9419417 2.1955778 3.092939 -330.29473 0 657200 -330.29473 -330.29473 0.20067463 0.39691807 0.4363799 -0.23127407 -330.29473 0 657300 -330.29473 -330.29473 0.013257887 -0.013412718 0.011742641 0.041443738 -330.29473 0 657400 -330.29473 -330.29473 -0.00041609419 0.0094178506 -0.0050926685 -0.0055734647 -330.29473 0 657500 -330.29473 -330.29473 3.6851107e-06 1.9679669e-05 -1.7188496e-05 8.5641589e-06 -330.29473 0 657600 -330.29473 -330.29473 -3.4632646e-08 8.8808305e-08 4.5796443e-09 -1.9728589e-07 -330.29473 0 657659 -330.29473 -330.29473 1.6485668e-07 3.3479465e-07 3.2369665e-07 -1.6392125e-07 -330.29473 0 Loop time of 0.715686 on 1 procs for 690 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 = -330.291757279 -330.294728997 -330.294728997 Force two-norm initial, final = 0.872753 6.16409e-10 Force max component initial, final = 0.784033 4.1498e-10 Final line search alpha, max atom move = 1 4.1498e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59091 | 0.59091 | 0.59091 | 0.0 | 82.57 Neigh | 0.039122 | 0.039122 | 0.039122 | 0.0 | 5.47 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 4.20 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.09 Other | | 0.05476 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657659 -330.24485 -330.24485 205.75087 -123.14337 165.51192 574.88407 -330.24485 0 657700 -330.24718 -330.24718 29.110662 43.912307 19.831536 23.588143 -330.24718 0 657800 -330.24726 -330.24726 -4.0201273 -10.308101 -0.88609463 -0.86618638 -330.24726 0 657900 -330.24726 -330.24726 1.697655 1.3501371 3.1690565 0.57377157 -330.24726 0 658000 -330.24726 -330.24726 0.29165826 0.44671415 0.00096014152 0.42730048 -330.24726 0 658065 -330.24726 -330.24726 -0.00091618283 -8.0598901e-05 -0.00079610648 -0.0018718431 -330.24726 0 Loop time of 0.393355 on 1 procs for 406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.244853707 -330.247261217 -330.247261217 Force two-norm initial, final = 0.785075 9.36907e-06 Force max component initial, final = 0.71239 2.46246e-06 Final line search alpha, max atom move = 1 2.46246e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29729 | 0.29729 | 0.29729 | 0.0 | 75.58 Neigh | 0.046728 | 0.046728 | 0.046728 | 0.0 | 11.88 Comm | 0.013555 | 0.013555 | 0.013555 | 0.0 | 3.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03524 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658065 -330.20385 -330.20385 181.75375 -74.665928 134.84847 485.07872 -330.20385 0 658100 -330.20549 -330.20549 -12.279469 -9.4976408 -15.826178 -11.514589 -330.20549 0 658200 -330.20555 -330.20555 -2.3435835 -0.8294024 -3.9276381 -2.2737098 -330.20555 0 658300 -330.20555 -330.20555 0.38598094 1.5409727 -0.94898396 0.56595414 -330.20555 0 658400 -330.20555 -330.20555 0.034061473 0.31063312 -0.45544512 0.24699642 -330.20555 0 658500 -330.20555 -330.20555 0.00013689156 -0.0075842349 -0.030876809 0.038871719 -330.20555 0 658600 -330.20555 -330.20555 -0.0015525204 -0.00012680567 -0.0031958206 -0.0013349349 -330.20555 0 658700 -330.20555 -330.20555 0.00016050519 0.00011312728 0.00020300519 0.00016538309 -330.20555 0 658800 -330.20555 -330.20555 2.8005479e-07 -2.6383278e-06 1.020388e-06 2.4581042e-06 -330.20555 0 658844 -330.20555 -330.20555 -1.8721988e-08 -2.9230118e-08 -2.3374124e-08 -3.561723e-09 -330.20555 0 Loop time of 0.823625 on 1 procs for 779 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.203846145 -330.205547237 -330.205547237 Force two-norm initial, final = 0.654747 5.61205e-11 Force max component initial, final = 0.60119 3.62359e-11 Final line search alpha, max atom move = 1 3.62359e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68552 | 0.68552 | 0.68552 | 0.0 | 83.23 Neigh | 0.021254 | 0.021254 | 0.021254 | 0.0 | 2.58 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 2.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0070314 | 0.0070314 | 0.0070314 | 0.0 | 0.85 Other | | 0.08985 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 48 Dangerous builds = 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 : 658844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658844 -330.17144 -330.17144 148.50562 -26.497617 100.23552 371.77897 -330.17144 0 658900 -330.17243 -330.17243 -1.1603 -3.5332071 -3.998508 4.0508151 -330.17243 0 659000 -330.17245 -330.17245 0.42623997 0.42499159 0.40776196 0.44596636 -330.17245 0 659100 -330.17245 -330.17245 0.15407977 0.18698126 0.10868103 0.166577 -330.17245 0 659200 -330.17245 -330.17245 0.0017464257 -0.0017073057 -0.0023013402 0.0092479231 -330.17245 0 659300 -330.17245 -330.17245 0.0035261234 0.0018220815 0.0050231702 0.0037331187 -330.17245 0 659400 -330.17245 -330.17245 -2.0790156e-07 -1.046277e-05 -1.0843668e-05 2.0682733e-05 -330.17245 0 659457 -330.17245 -330.17245 -3.1158783e-05 -2.9981514e-05 -3.8168187e-05 -2.5326648e-05 -330.17245 0 Loop time of 0.586965 on 1 procs for 613 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.171443261 -330.172447611 -330.172447611 Force two-norm initial, final = 0.496968 6.80565e-08 Force max component initial, final = 0.460831 4.73154e-08 Final line search alpha, max atom move = 1 4.73154e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47067 | 0.47067 | 0.47067 | 0.0 | 80.19 Neigh | 0.024198 | 0.024198 | 0.024198 | 0.0 | 4.12 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 7.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.04833 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 659457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659457 -330.14933 -330.14933 102.63446 4.3276798 62.330411 241.24528 -330.14933 0 659500 -330.14975 -330.14975 -13.84523 4.7160546 -22.556265 -23.69548 -330.14975 0 659600 -330.14976 -330.14976 -0.30159206 -0.61762733 -0.33069422 0.043545357 -330.14976 0 659700 -330.14976 -330.14976 -0.75762968 -0.34727576 -0.39374294 -1.5318704 -330.14976 0 659800 -330.14976 -330.14976 -0.21593048 -0.086030046 -0.45389315 -0.10786824 -330.14976 0 659900 -330.14976 -330.14976 -0.18552975 -0.050454344 -0.26681231 -0.23932259 -330.14976 0 660000 -330.14976 -330.14976 -0.026455033 -0.029764417 -0.030249769 -0.019350914 -330.14976 0 660100 -330.14976 -330.14976 -0.0072329401 -0.016486435 0.0054858426 -0.010698228 -330.14976 0 660161 -330.14976 -330.14976 0.00013949575 0.0031221452 0.0030737106 -0.0057773686 -330.14976 0 Loop time of 0.569257 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149327467 -330.149761495 -330.149761495 Force two-norm initial, final = 0.321238 1.06487e-05 Force max component initial, final = 0.299064 7.16192e-06 Final line search alpha, max atom move = 1 7.16192e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4823 | 0.4823 | 0.4823 | 0.0 | 84.72 Neigh | 0.013332 | 0.013332 | 0.013332 | 0.0 | 2.34 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 3.07 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.13 Other | | 0.0553 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 660161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660161 -330.13838 -330.13838 43.317918 7.5707991 23.290052 99.092903 -330.13838 0 660200 -330.13846 -330.13846 0.25352953 1.4622494 0.33207283 -1.0337336 -330.13846 0 660300 -330.13846 -330.13846 -0.024661158 -0.050426212 -0.051460569 0.027903306 -330.13846 0 660400 -330.13846 -330.13846 -0.085054728 -0.075146672 -0.048766075 -0.13125144 -330.13846 0 660473 -330.13846 -330.13846 0.00016869425 0.00084243824 0.0014604669 -0.0017968224 -330.13846 0 Loop time of 0.261025 on 1 procs for 312 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138378235 -330.138463137 -330.138463137 Force two-norm initial, final = 0.132366 7.73361e-06 Force max component initial, final = 0.122852 2.22764e-06 Final line search alpha, max atom move = 1 2.22764e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21536 | 0.21536 | 0.21536 | 0.0 | 82.51 Neigh | 0.011898 | 0.011898 | 0.011898 | 0.0 | 4.56 Comm | 0.0084116 | 0.0084116 | 0.0084116 | 0.0 | 3.22 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.13 Other | | 0.02495 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 660473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660473 -330.13889 -330.13889 -24.641211 -10.822519 -15.562786 -47.538327 -330.13889 0 660500 -330.13892 -330.13892 0.070669296 3.2395041 -0.95248064 -2.0750156 -330.13892 0 660600 -330.13892 -330.13892 -1.0198966 -0.94023409 -1.7650555 -0.35440028 -330.13892 0 660700 -330.13892 -330.13892 0.0048702606 -0.029681252 0.087782429 -0.043490395 -330.13892 0 660800 -330.13892 -330.13892 -0.0033044734 -0.00046183384 -0.0026527971 -0.0067987892 -330.13892 0 660900 -330.13892 -330.13892 3.6830413e-07 1.6511477e-05 4.468814e-05 -6.0094704e-05 -330.13892 0 661000 -330.13892 -330.13892 -1.616464e-07 -1.1941521e-07 -1.3865545e-07 -2.2686853e-07 -330.13892 0 661042 -330.13892 -330.13892 -3.3190853e-09 -7.8885393e-09 -2.1469998e-09 7.828306e-11 -330.13892 0 Loop time of 0.458247 on 1 procs for 569 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138889058 -330.138917048 -330.138917048 Force two-norm initial, final = 0.0671679 1.41083e-11 Force max component initial, final = 0.0589386 9.78017e-12 Final line search alpha, max atom move = 1 9.78017e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39411 | 0.39411 | 0.39411 | 0.0 | 86.00 Neigh | 0.0063167 | 0.0063167 | 0.0063167 | 0.0 | 1.38 Comm | 0.013599 | 0.013599 | 0.013599 | 0.0 | 2.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.14 Other | | 0.04348 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 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 : 661042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661042 -330.15077 -330.15077 -86.767093 -19.453697 -53.182373 -187.66521 -330.15077 0 661100 -330.15104 -330.15104 1.5009571 -0.02928548 3.2620416 1.2701153 -330.15104 0 661200 -330.15104 -330.15104 -0.48017683 -0.23865658 -0.21648697 -0.98538692 -330.15104 0 661300 -330.15104 -330.15104 -0.02991632 0.48587866 -0.12871765 -0.44690997 -330.15104 0 661400 -330.15104 -330.15104 -0.765794 -0.25533013 -1.1159705 -0.92608139 -330.15104 0 661500 -330.15104 -330.15104 -0.0024403858 -0.052800365 0.033272871 0.012206337 -330.15104 0 661600 -330.15104 -330.15104 -0.0022062595 -0.00023298551 -0.0024824215 -0.0039033716 -330.15104 0 661700 -330.15104 -330.15104 4.7695452e-06 -5.6018038e-06 2.1126852e-05 -1.2164127e-06 -330.15104 0 661800 -330.15104 -330.15104 -1.799528e-07 -1.8971016e-07 -1.9396144e-07 -1.5618681e-07 -330.15104 0 661864 -330.15104 -330.15104 5.9856152e-09 7.799646e-09 4.1202819e-09 6.0369178e-09 -330.15104 0 Loop time of 1.00085 on 1 procs for 822 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 = -330.150767495 -330.151042179 -330.151042179 Force two-norm initial, final = 0.252409 1.48345e-11 Force max component initial, final = 0.232665 9.66924e-12 Final line search alpha, max atom move = 1 9.66924e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84961 | 0.84961 | 0.84961 | 0.0 | 84.89 Neigh | 0.011056 | 0.011056 | 0.011056 | 0.0 | 1.10 Comm | 0.056166 | 0.056166 | 0.056166 | 0.0 | 5.61 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08302 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 661864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661864 -330.17351 -330.17351 -135.10772 -1.5056892 -88.800274 -315.01721 -330.17351 0 661900 -330.17424 -330.17424 5.5149067 9.8114322 -0.52978733 7.2630752 -330.17424 0 662000 -330.17428 -330.17428 -2.0757526 -1.7409912 -3.1658481 -1.3204184 -330.17428 0 662100 -330.17428 -330.17428 -0.45367272 0.0033444285 -0.85928546 -0.50507713 -330.17428 0 662200 -330.17428 -330.17428 -0.13940415 0.080897399 -0.4187088 -0.080401038 -330.17428 0 662300 -330.17428 -330.17428 -0.3016286 -0.26290749 -0.45039707 -0.19158125 -330.17428 0 662400 -330.17428 -330.17428 -0.00025426422 0.00027461466 -0.0083807922 0.0073433849 -330.17428 0 662500 -330.17428 -330.17428 0.00020998238 0.00017644018 -2.2706175e-05 0.00047621312 -330.17428 0 662600 -330.17428 -330.17428 0.0001363454 0.00013328976 0.00013116542 0.00014458102 -330.17428 0 662682 -330.17428 -330.17428 3.6241636e-08 5.498938e-08 -1.5265042e-07 2.0638595e-07 -330.17428 0 Loop time of 0.627601 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173511268 -330.174277412 -330.174277412 Force two-norm initial, final = 0.421097 3.28617e-10 Force max component initial, final = 0.390526 2.55862e-10 Final line search alpha, max atom move = 1 2.55862e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52637 | 0.52637 | 0.52637 | 0.0 | 83.87 Neigh | 0.021899 | 0.021899 | 0.021899 | 0.0 | 3.49 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 3.10 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.12 Other | | 0.05891 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662682 -330.20601 -330.20601 -170.86465 36.325473 -121.02433 -427.89508 -330.20601 0 662700 -330.20731 -330.20731 -6.7436349 -61.639772 1.6933725 39.715495 -330.20731 0 662800 -330.20743 -330.20743 0.86795146 2.9960126 -1.5964696 1.2043114 -330.20743 0 662900 -330.20744 -330.20744 -0.10760376 0.29303512 -0.31213911 -0.30370729 -330.20744 0 663000 -330.20744 -330.20744 0.0040772755 0.10186583 -0.028975517 -0.060658488 -330.20744 0 663100 -330.20744 -330.20744 -0.00018860661 0.0014534321 -0.0040432426 0.0020239907 -330.20744 0 663146 -330.20744 -330.20744 -0.00097822725 -0.00091150488 -0.0016893306 -0.00033384631 -330.20744 0 Loop time of 0.393614 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206010374 -330.207435787 -330.207435787 Force two-norm initial, final = 0.573413 2.41854e-06 Force max component initial, final = 0.530401 2.09378e-06 Final line search alpha, max atom move = 1 2.09378e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31042 | 0.31042 | 0.31042 | 0.0 | 78.86 Neigh | 0.033531 | 0.033531 | 0.033531 | 0.0 | 8.52 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 3.35 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.12 Other | | 0.03592 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 78 Dangerous builds = 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 : 663146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663146 -330.24634 -330.24634 -197.13848 80.96203 -148.97681 -523.40065 -330.24634 0 663200 -330.24844 -330.24844 -9.1064523 -12.291861 -7.2395613 -7.7879346 -330.24844 0 663300 -330.2485 -330.2485 -0.079293834 -0.43342479 0.22858804 -0.03304476 -330.2485 0 663400 -330.2485 -330.2485 0.15704878 0.21466072 0.16242721 0.094058411 -330.2485 0 663500 -330.2485 -330.2485 6.8104539e-05 4.9886486e-05 9.2883924e-05 6.1543208e-05 -330.2485 0 663600 -330.2485 -330.2485 -5.8337781e-07 -3.800481e-07 -7.4732595e-07 -6.2275938e-07 -330.2485 0 663700 -330.2485 -330.2485 -1.5888877e-08 -8.2668329e-09 4.0198606e-08 -7.9598405e-08 -330.2485 0 663800 -330.2485 -330.2485 1.6643965e-08 1.7941369e-08 1.3703773e-08 1.8286753e-08 -330.2485 0 663816 -330.2485 -330.2485 -2.7815473e-08 -2.6011159e-08 -3.2176463e-08 -2.5258798e-08 -330.2485 0 Loop time of 0.698675 on 1 procs for 670 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 = -330.246340107 -330.248501465 -330.248501465 Force two-norm initial, final = 0.70608 6.75419e-11 Force max component initial, final = 0.648694 3.98744e-11 Final line search alpha, max atom move = 1 3.98744e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54528 | 0.54528 | 0.54528 | 0.0 | 78.05 Neigh | 0.056903 | 0.056903 | 0.056903 | 0.0 | 8.14 Comm | 0.016833 | 0.016833 | 0.016833 | 0.0 | 2.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.07886 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 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 : 663816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663816 -330.29163 -330.29163 -217.07759 116.50447 -173.67759 -594.05966 -330.29163 0 663900 -330.29445 -330.29445 4.2468569 0.058669008 2.9074829 9.7744187 -330.29445 0 664000 -330.29447 -330.29447 0.30407365 0.078011023 0.31220355 0.52200639 -330.29447 0 664100 -330.29447 -330.29447 0.020195218 -0.019795707 0.04215955 0.03822181 -330.29447 0 664200 -330.29447 -330.29447 -0.071662703 -0.065818259 -0.082136706 -0.067033144 -330.29447 0 664300 -330.29447 -330.29447 -0.018528013 -0.0053199148 -0.010485205 -0.039778918 -330.29447 0 664400 -330.29447 -330.29447 -2.254568e-05 8.9315376e-05 -0.00017515131 1.8198891e-05 -330.29447 0 664500 -330.29447 -330.29447 -5.628752e-06 -3.314256e-05 2.8045148e-05 -1.1788844e-05 -330.29447 0 664600 -330.29447 -330.29447 -3.848266e-08 -4.3786172e-08 -3.4850051e-08 -3.6811757e-08 -330.29447 0 664654 -330.29447 -330.29447 -5.3942364e-09 -4.6101018e-09 -4.1062081e-09 -7.4663991e-09 -330.29447 0 Loop time of 0.826867 on 1 procs for 838 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 = -330.291626957 -330.294468803 -330.294468803 Force two-norm initial, final = 0.807203 1.35639e-11 Force max component initial, final = 0.736149 9.25365e-12 Final line search alpha, max atom move = 1 9.25365e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67536 | 0.67536 | 0.67536 | 0.0 | 81.68 Neigh | 0.024646 | 0.024646 | 0.024646 | 0.0 | 2.98 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 3.98 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.11 Other | | 0.09286 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664654 -330.33795 -330.33795 -227.44949 136.04753 -194.84598 -623.55003 -330.33795 0 664700 -330.34106 -330.34106 26.287025 92.908907 6.4192202 -20.467051 -330.34106 0 664800 -330.34119 -330.34119 -30.085179 -10.212686 -62.759487 -17.283364 -330.34119 0 664900 -330.3412 -330.3412 -0.24255807 -0.071167397 -0.1220362 -0.53447062 -330.3412 0 665000 -330.3412 -330.3412 -0.11460505 -0.13644852 -0.025053688 -0.18231295 -330.3412 0 665100 -330.3412 -330.3412 0.049041353 0.069110308 0.033020401 0.04499335 -330.3412 0 665197 -330.3412 -330.3412 -0.0010570548 -0.0012066885 -0.00083545543 -0.0011290205 -330.3412 0 Loop time of 0.558267 on 1 procs for 543 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337954556 -330.341197537 -330.341197537 Force two-norm initial, final = 0.854568 3.43134e-06 Force max component initial, final = 0.772556 1.49434e-06 Final line search alpha, max atom move = 1 1.49434e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44394 | 0.44394 | 0.44394 | 0.0 | 79.52 Neigh | 0.036145 | 0.036145 | 0.036145 | 0.0 | 6.47 Comm | 0.030076 | 0.030076 | 0.030076 | 0.0 | 5.39 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04754 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665197 -330.37994 -330.37994 -218.33933 143.18429 -208.74825 -589.45403 -330.37994 0 665200 -330.38031 -330.38031 196.68455 -44.987194 274.83344 360.20741 -330.38031 0 665300 -330.38299 -330.38299 5.0917437 5.3708702 5.7678049 4.1365559 -330.38299 0 665400 -330.38301 -330.38301 -1.2284136 0.59303044 -0.54890783 -3.7293633 -330.38301 0 665500 -330.38301 -330.38301 -0.22503899 0.14414688 -0.39340934 -0.42585451 -330.38301 0 665600 -330.38301 -330.38301 0.0039232752 -0.19570107 0.14399545 0.06347545 -330.38301 0 665700 -330.38301 -330.38301 0.0028390475 -0.00055260739 0.0034984417 0.0055713081 -330.38301 0 665800 -330.38301 -330.38301 -4.7881623e-05 -5.3337159e-05 -4.5829348e-05 -4.4478361e-05 -330.38301 0 665900 -330.38301 -330.38301 -6.3870785e-09 -3.9120447e-09 1.3972363e-08 -2.9221554e-08 -330.38301 0 665954 -330.38301 -330.38301 -9.0928093e-08 -1.1197811e-07 -4.6073077e-08 -1.1473309e-07 -330.38301 0 Loop time of 0.696028 on 1 procs for 757 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379935341 -330.383012954 -330.383012954 Force two-norm initial, final = 0.821108 2.11645e-10 Force max component initial, final = 0.730176 1.42149e-10 Final line search alpha, max atom move = 1 1.42149e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54512 | 0.54512 | 0.54512 | 0.0 | 78.32 Neigh | 0.06796 | 0.06796 | 0.06796 | 0.0 | 9.76 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.06308 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665954 -330.4104 -330.4104 -177.76646 143.05682 -208.76863 -467.58758 -330.4104 0 666000 -330.41248 -330.41248 -31.015348 28.565975 -84.576818 -37.035201 -330.41248 0 666100 -330.41256 -330.41256 0.36484143 -0.69043069 1.1800073 0.60494763 -330.41256 0 666200 -330.41256 -330.41256 1.03135 1.8034177 1.9100615 -0.61942928 -330.41256 0 666300 -330.41256 -330.41256 0.76253113 1.1892169 -0.30592919 1.4043057 -330.41256 0 666400 -330.41256 -330.41256 0.087352928 0.17012278 0.24792922 -0.15599322 -330.41256 0 666500 -330.41256 -330.41256 -0.0028495443 -0.0069708263 -0.0035758687 0.0019980621 -330.41256 0 666600 -330.41256 -330.41256 6.8564942e-05 6.5812338e-05 4.2470421e-05 9.7412068e-05 -330.41256 0 666700 -330.41256 -330.41256 -1.6895001e-07 -1.6645168e-07 -1.7808786e-07 -1.623105e-07 -330.41256 0 666799 -330.41256 -330.41256 -7.2287283e-09 -1.656867e-08 -1.4714974e-08 9.5974585e-09 -330.41256 0 Loop time of 0.646906 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.410401023 -330.412559754 -330.412559754 Force two-norm initial, final = 0.67975 3.10122e-11 Force max component initial, final = 0.579112 2.05106e-11 Final line search alpha, max atom move = 1 2.05106e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54083 | 0.54083 | 0.54083 | 0.0 | 83.60 Neigh | 0.023082 | 0.023082 | 0.023082 | 0.0 | 3.57 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 3.12 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.13 Other | | 0.06187 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666799 -330.42123 -330.42123 -91.243655 141.85362 -185.71167 -229.87292 -330.42123 0 666800 -330.42128 -330.42128 124.23932 219.84369 70.378298 82.495982 -330.42128 0 666900 -330.42195 -330.42195 10.030202 -7.3660275 26.247782 11.208851 -330.42195 0 667000 -330.42195 -330.42195 -0.33473059 0.96263685 -0.93119506 -1.0356336 -330.42195 0 667100 -330.42195 -330.42195 -0.40236884 -0.22508568 -0.44260997 -0.53941087 -330.42195 0 667200 -330.42195 -330.42195 0.0058186988 0.04656452 -0.058024737 0.028916313 -330.42195 0 667300 -330.42195 -330.42195 0.0023577314 0.0019401299 0.0027313844 0.0024016798 -330.42195 0 667400 -330.42195 -330.42195 0.00016537848 2.4394628e-05 0.00022124573 0.00025049508 -330.42195 0 667500 -330.42195 -330.42195 4.4258697e-06 4.7833691e-06 2.9751832e-06 5.5190569e-06 -330.42195 0 667600 -330.42195 -330.42195 -5.4600675e-09 5.2523385e-08 -2.3870989e-08 -4.5032599e-08 -330.42195 0 667655 -330.42195 -330.42195 -1.0916712e-08 -6.1543099e-09 4.210387e-09 -3.0806213e-08 -330.42195 0 Loop time of 0.627963 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421227953 -330.421951641 -330.421951641 Force two-norm initial, final = 0.416404 3.98947e-11 Force max component initial, final = 0.284656 3.81508e-11 Final line search alpha, max atom move = 1 3.81508e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52906 | 0.52906 | 0.52906 | 0.0 | 84.25 Neigh | 0.019384 | 0.019384 | 0.019384 | 0.0 | 3.09 Comm | 0.01941 | 0.01941 | 0.01941 | 0.0 | 3.09 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.13 Other | | 0.05914 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 667655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667655 -330.40547 -330.40547 80.828235 175.4196 -135.3847 202.4498 -330.40547 0 667700 -330.40603 -330.40603 26.552187 29.60144 30.351515 19.703606 -330.40603 0 667800 -330.40606 -330.40606 5.0295711 10.527399 4.6926951 -0.13138034 -330.40606 0 667900 -330.40607 -330.40607 -1.8851777 -5.1548662 -0.78701561 0.28634862 -330.40607 0 668000 -330.40607 -330.40607 -0.75027454 -0.64081361 -0.17272495 -1.4372851 -330.40607 0 668100 -330.40607 -330.40607 -0.57670938 -0.15467539 -1.266709 -0.30874376 -330.40607 0 668200 -330.40607 -330.40607 -0.13742205 -0.22531566 -0.1664652 -0.020485292 -330.40607 0 668300 -330.40607 -330.40607 -0.088074693 -0.17422197 0.023019131 -0.11302124 -330.40607 0 668400 -330.40607 -330.40607 -0.00809897 -0.018111955 -0.0027948276 -0.0033901272 -330.40607 0 668500 -330.40607 -330.40607 0.0019972574 0.0014465907 0.00273247 0.0018127116 -330.40607 0 668600 -330.40607 -330.40607 -2.8558891e-05 -1.7520366e-06 -7.4870584e-05 -9.0540521e-06 -330.40607 0 668700 -330.40607 -330.40607 -3.8255124e-09 2.6422289e-07 -5.4340981e-07 2.6771038e-07 -330.40607 0 668800 -330.40607 -330.40607 1.6235662e-08 6.4271006e-09 -8.8314819e-09 5.1111368e-08 -330.40607 0 668870 -330.40607 -330.40607 -3.8616172e-09 4.4004403e-10 1.2179328e-08 -2.4204223e-08 -330.40607 0 Loop time of 0.870098 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405469924 -330.40606917 -330.40606917 Force two-norm initial, final = 0.382141 3.60711e-11 Force max component initial, final = 0.250676 2.99682e-11 Final line search alpha, max atom move = 1 2.99682e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73864 | 0.73864 | 0.73864 | 0.0 | 84.89 Neigh | 0.020169 | 0.020169 | 0.020169 | 0.0 | 2.32 Comm | 0.027053 | 0.027053 | 0.027053 | 0.0 | 3.11 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.12 Other | | 0.08294 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668870 -330.3592 -330.3592 310.87421 236.95991 -79.228239 774.89095 -330.3592 0 668900 -330.36356 -330.36356 -16.308402 -21.389552 -18.093915 -9.4417394 -330.36356 0 669000 -330.36378 -330.36378 3.6529382 6.3149017 2.4785559 2.1653569 -330.36378 0 669100 -330.36378 -330.36378 0.26259855 0.26406288 1.2940112 -0.77027845 -330.36378 0 669200 -330.36379 -330.36379 -0.3766064 0.42320855 -0.70372545 -0.84930229 -330.36379 0 669300 -330.36379 -330.36379 -0.061672023 -0.073275755 -0.08699679 -0.024743523 -330.36379 0 669400 -330.36379 -330.36379 -3.1497766e-05 -0.00047419873 0.00039525512 -1.5549695e-05 -330.36379 0 669500 -330.36379 -330.36379 -8.2693653e-07 -3.0816704e-07 -8.5965272e-07 -1.3129898e-06 -330.36379 0 669576 -330.36379 -330.36379 -1.8353053e-09 -6.3787892e-11 2.1316506e-09 -7.5737786e-09 -330.36379 0 Loop time of 0.526941 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35920457 -330.363785475 -330.363785475 Force two-norm initial, final = 1.04467 4.40713e-11 Force max component initial, final = 0.959544 9.37684e-12 Final line search alpha, max atom move = 1 9.37684e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42836 | 0.42836 | 0.42836 | 0.0 | 81.29 Neigh | 0.03244 | 0.03244 | 0.03244 | 0.0 | 6.16 Comm | 0.016915 | 0.016915 | 0.016915 | 0.0 | 3.21 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.13 Other | | 0.04841 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669576 -330.29045 -330.29045 430.3359 210.21189 -30.427434 1111.2232 -330.29045 0 669600 -330.29858 -330.29858 -4.319387 9.173446 -1.9387025 -20.192904 -330.29858 0 669700 -330.29903 -330.29903 -9.4650497 11.208781 -33.001042 -6.6028884 -330.29903 0 669800 -330.29906 -330.29906 -0.38505517 6.6603337 -1.7478311 -6.0676681 -330.29906 0 669900 -330.29906 -330.29906 0.23361526 0.25777536 0.29855125 0.14451917 -330.29906 0 670000 -330.29906 -330.29906 0.033510755 0.023660662 0.072183302 0.0046883025 -330.29906 0 670100 -330.29906 -330.29906 0.00012544102 -4.3245359e-05 0.00028055315 0.00013901526 -330.29906 0 670118 -330.29906 -330.29906 1.0849063e-06 -1.4407854e-05 1.4876136e-05 2.7864372e-06 -330.29906 0 Loop time of 0.418416 on 1 procs for 542 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290449391 -330.299058542 -330.299058542 Force two-norm initial, final = 1.45474 5.26965e-08 Force max component initial, final = 1.37634 1.84331e-08 Final line search alpha, max atom move = 1 1.84331e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32856 | 0.32856 | 0.32856 | 0.0 | 78.52 Neigh | 0.037862 | 0.037862 | 0.037862 | 0.0 | 9.05 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 3.36 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.11 Other | | 0.03734 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670118 -330.20883 -330.20883 474.6929 142.96308 7.4919574 1273.6236 -330.20883 0 670200 -330.21949 -330.21949 -52.999748 7.3147013 -67.173181 -99.140763 -330.21949 0 670300 -330.21964 -330.21964 5.2318282 8.2370274 4.3236064 3.1348507 -330.21964 0 670400 -330.21964 -330.21964 0.075638027 -0.0581499 0.74024323 -0.45517925 -330.21964 0 670500 -330.21964 -330.21964 -0.011648651 -0.13158699 -0.12639815 0.22303918 -330.21964 0 670600 -330.21964 -330.21964 -0.075342574 -0.094408008 -0.096942463 -0.034677251 -330.21964 0 670700 -330.21964 -330.21964 -0.0017978701 0.0076318209 -0.022918856 0.0098934252 -330.21964 0 670800 -330.21964 -330.21964 -0.003451059 -0.028071459 0.016332714 0.0013855681 -330.21964 0 670900 -330.21964 -330.21964 -0.0023218176 -0.0022843654 -0.0024786059 -0.0022024817 -330.21964 0 671000 -330.21964 -330.21964 -1.741301e-06 -2.6611715e-06 -4.2106742e-07 -2.1416641e-06 -330.21964 0 671100 -330.21964 -330.21964 3.2403954e-07 2.6964104e-07 2.3502525e-07 4.6745232e-07 -330.21964 0 671131 -330.21964 -330.21964 3.6205213e-08 3.5909742e-08 3.747923e-08 3.5226666e-08 -330.21964 0 Loop time of 0.749665 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208825392 -330.219640668 -330.219640668 Force two-norm initial, final = 1.64954 9.07578e-11 Force max component initial, final = 1.57796 4.64529e-11 Final line search alpha, max atom move = 1 4.64529e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 82.53 Neigh | 0.037324 | 0.037324 | 0.037324 | 0.0 | 4.98 Comm | 0.023727 | 0.023727 | 0.023727 | 0.0 | 3.16 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.13 Other | | 0.06873 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 112 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671131 -330.12172 -330.12172 476.94771 69.630082 30.226696 1330.9863 -330.12172 0 671200 -330.13298 -330.13298 10.215155 59.833508 -9.1752025 -20.012842 -330.13298 0 671300 -330.13313 -330.13313 -0.063437542 -0.082437343 -0.15542458 0.047549294 -330.13313 0 671400 -330.13313 -330.13313 1.0807739 0.26926738 2.0220628 0.95099163 -330.13313 0 671500 -330.13313 -330.13313 0.019200095 -0.20760491 -0.10062107 0.36582626 -330.13313 0 671600 -330.13313 -330.13313 0.0057437885 0.0093120624 0.010858469 -0.0029391656 -330.13313 0 671700 -330.13313 -330.13313 0.0014289206 0.0056459063 0.0003246546 -0.0016837992 -330.13313 0 671800 -330.13313 -330.13313 5.828375e-06 5.161143e-05 2.1157834e-05 -5.5284139e-05 -330.13313 0 671862 -330.13313 -330.13313 3.4227673e-07 1.0998092e-07 2.2103959e-07 6.9580968e-07 -330.13313 0 Loop time of 0.634417 on 1 procs for 731 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121718742 -330.133131462 -330.133131462 Force two-norm initial, final = 1.71585 2.0066e-08 Force max component initial, final = 1.64958 4.97274e-09 Final line search alpha, max atom move = 1 4.97274e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53806 | 0.53806 | 0.53806 | 0.0 | 84.81 Neigh | 0.031243 | 0.031243 | 0.031243 | 0.0 | 4.92 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.04732 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671862 -330.03487 -330.03487 458.67462 12.230175 43.004048 1320.7896 -330.03487 0 671900 -330.04546 -330.04546 -57.380062 -54.389944 -30.210871 -87.539371 -330.04546 0 672000 -330.04576 -330.04576 0.80946938 0.26871802 -0.06831962 2.2280097 -330.04576 0 672100 -330.04576 -330.04576 1.4101661 1.8352953 2.9885023 -0.59329921 -330.04576 0 672200 -330.04576 -330.04576 1.0020077 0.17327785 1.5501386 1.2826067 -330.04576 0 672300 -330.04576 -330.04576 0.00059247072 -0.0068744525 -0.0093915039 0.018043369 -330.04576 0 672400 -330.04576 -330.04576 -0.020454853 -0.022830214 -0.013668369 -0.024865976 -330.04576 0 672500 -330.04576 -330.04576 0.00013037552 0.00041813071 0.00079091279 -0.00081791695 -330.04576 0 672600 -330.04576 -330.04576 9.1229841e-07 -0.00011277444 0.00010972958 5.7817551e-06 -330.04576 0 672700 -330.04576 -330.04576 2.7294324e-08 2.0254684e-10 7.6175783e-10 8.0918667e-08 -330.04576 0 672757 -330.04576 -330.04576 1.9217173e-09 6.1627122e-09 -4.0745473e-10 9.8945937e-12 -330.04576 0 Loop time of 0.873399 on 1 procs for 895 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034874074 -330.045763794 -330.045763794 Force two-norm initial, final = 1.69987 8.53325e-12 Force max component initial, final = 1.6375 7.645e-12 Final line search alpha, max atom move = 1 7.645e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71959 | 0.71959 | 0.71959 | 0.0 | 82.39 Neigh | 0.051155 | 0.051155 | 0.051155 | 0.0 | 5.86 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 2.43 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.10 Other | | 0.08044 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672757 -329.95282 -329.95282 432.06293 -17.700805 51.450264 1262.4393 -329.95282 0 672800 -329.96219 -329.96219 -9.5542946 10.610532 -28.739759 -10.533656 -329.96219 0 672900 -329.96248 -329.96248 0.55318526 1.9195079 -0.88930967 0.62935752 -329.96248 0 673000 -329.96249 -329.96249 -0.2068885 -0.079062353 -0.48712912 -0.054474008 -329.96249 0 673100 -329.96249 -329.96249 0.024729051 0.070406624 0.011259805 -0.0074792768 -329.96249 0 673200 -329.96249 -329.96249 -0.00088803784 -0.00096700586 -0.00084567127 -0.0008514364 -329.96249 0 673300 -329.96249 -329.96249 -8.9528111e-06 -1.1613939e-05 8.4062251e-07 -1.6085117e-05 -329.96249 0 673349 -329.96249 -329.96249 1.0227276e-06 -1.1223229e-05 -1.5446327e-05 2.9737739e-05 -329.96249 0 Loop time of 0.512606 on 1 procs for 592 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.952824608 -329.962490222 -329.962490222 Force two-norm initial, final = 1.62395 4.40963e-08 Force max component initial, final = 1.5657 3.68744e-08 Final line search alpha, max atom move = 1 3.68744e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42533 | 0.42533 | 0.42533 | 0.0 | 82.97 Neigh | 0.029151 | 0.029151 | 0.029151 | 0.0 | 5.69 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 2.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04251 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673349 -329.94051 -329.94051 103.45086 36.756142 -40.484269 314.0807 -329.94051 0 673400 -329.94109 -329.94109 11.050173 17.050025 3.7687454 12.331749 -329.94109 0 673500 -329.94111 -329.94111 0.074672856 0.10035317 0.12642398 -0.0027585836 -329.94111 0 673600 -329.94111 -329.94111 -0.0036865734 0.0089141265 0.04613886 -0.066112707 -329.94111 0 673641 -329.94111 -329.94111 -7.1995108e-05 -0.00056132192 -8.6355144e-05 0.00043169174 -329.94111 0 Loop time of 0.234707 on 1 procs for 292 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 = -329.940514678 -329.941107499 -329.941107499 Force two-norm initial, final = 0.407971 3.65548e-06 Force max component initial, final = 0.389661 9.93105e-07 Final line search alpha, max atom move = 1 9.93105e-07 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18739 | 0.18739 | 0.18739 | 0.0 | 79.84 Neigh | 0.020513 | 0.020513 | 0.020513 | 0.0 | 8.74 Comm | 0.0073392 | 0.0073392 | 0.0073392 | 0.0 | 3.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.12 Other | | 0.01915 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 673641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673641 -329.85691 -329.85691 404.1218 -21.278681 52.977442 1180.6666 -329.85691 0 673700 -329.86495 -329.86495 -11.560625 -24.503206 -65.373486 55.194816 -329.86495 0 673800 -329.86507 -329.86507 -1.1017961 -2.6081488 -2.3250718 1.6278324 -329.86507 0 673900 -329.86508 -329.86508 -0.7072523 -2.6036323 0.17105402 0.31082135 -329.86508 0 674000 -329.86508 -329.86508 -0.97196495 -1.9889227 0.37525064 -1.3022228 -329.86508 0 674100 -329.86508 -329.86508 0.2046169 0.18429358 0.20672941 0.22282772 -329.86508 0 674200 -329.86508 -329.86508 -0.001450022 -0.00061359204 0.000249392 -0.0039858661 -329.86508 0 674300 -329.86508 -329.86508 -0.0012400931 -0.0016335824 -0.0015332666 -0.00055343038 -329.86508 0 674400 -329.86508 -329.86508 -3.4800858e-05 -3.3412807e-05 -3.5951993e-05 -3.5037775e-05 -329.86508 0 674500 -329.86508 -329.86508 -2.834669e-08 1.8440606e-09 -2.6122451e-08 -6.076168e-08 -329.86508 0 674543 -329.86508 -329.86508 -2.3222043e-08 -1.2577967e-09 -2.2529751e-08 -4.587858e-08 -329.86508 0 Loop time of 0.72228 on 1 procs for 902 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856907761 -329.865077437 -329.865077437 Force two-norm initial, final = 1.51771 6.35187e-11 Force max component initial, final = 1.46491 5.69159e-11 Final line search alpha, max atom move = 1 5.69159e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60197 | 0.60197 | 0.60197 | 0.0 | 83.34 Neigh | 0.034073 | 0.034073 | 0.034073 | 0.0 | 4.72 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 3.05 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.06322 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674543 -329.79279 -329.79279 345.89874 -41.763635 44.84554 1034.6143 -329.79279 0 674600 -329.79886 -329.79886 -16.332411 -21.530496 -9.2771193 -18.189617 -329.79886 0 674700 -329.79896 -329.79896 1.0072506 -1.1778027 3.5753035 0.62425086 -329.79896 0 674800 -329.79896 -329.79896 0.57819807 1.4262262 0.14516583 0.1632022 -329.79896 0 674900 -329.79896 -329.79896 -0.41264163 0.52419332 0.594935 -2.3570532 -329.79896 0 675000 -329.79896 -329.79896 0.057350716 0.13382172 0.04069981 -0.0024693808 -329.79896 0 675100 -329.79896 -329.79896 0.13483264 0.22987196 0.19911458 -0.024488619 -329.79896 0 675200 -329.79896 -329.79896 0.045778681 0.10131452 0.12583325 -0.089811723 -329.79896 0 675300 -329.79896 -329.79896 -0.00074921819 -0.030753198 0.032230474 -0.0037249303 -329.79896 0 675368 -329.79896 -329.79896 0.00021121821 0.0049460202 -0.0046513643 0.00033899875 -329.79896 0 Loop time of 0.675708 on 1 procs for 825 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 = -329.792793484 -329.79896222 -329.79896222 Force two-norm initial, final = 1.33008 8.47484e-06 Force max component initial, final = 1.28412 6.14153e-06 Final line search alpha, max atom move = 1 6.14153e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5495 | 0.5495 | 0.5495 | 0.0 | 81.32 Neigh | 0.049205 | 0.049205 | 0.049205 | 0.0 | 7.28 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 2.91 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.11 Other | | 0.05649 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675368 -329.7387 -329.7387 279.26268 -60.42333 29.795011 868.41637 -329.7387 0 675400 -329.74283 -329.74283 4.0705043 8.7086829 -24.68078 28.18361 -329.74283 0 675500 -329.743 -329.743 0.60524769 -3.9436599 -1.8776663 7.6370693 -329.743 0 675600 -329.743 -329.743 1.0270078 2.7644991 -1.3819966 1.6985208 -329.743 0 675700 -329.743 -329.743 0.11012198 0.10935752 0.15390044 0.067107988 -329.743 0 675800 -329.743 -329.743 -0.0080126045 0.030480404 0.011769415 -0.066287632 -329.743 0 675900 -329.743 -329.743 0.027440875 0.01046606 0.037628499 0.034228066 -329.743 0 676000 -329.743 -329.743 -0.00043793974 -0.0013318286 0.00012998519 -0.00011197586 -329.743 0 676100 -329.743 -329.743 3.7989714e-05 -0.00012407406 0.00015858962 7.9453589e-05 -329.743 0 676168 -329.743 -329.743 2.2436195e-06 2.1485501e-06 2.0313921e-06 2.5509163e-06 -329.743 0 Loop time of 0.614241 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738698232 -329.743001305 -329.743001305 Force two-norm initial, final = 1.11742 5.33512e-09 Force max component initial, final = 1.07816 3.16669e-09 Final line search alpha, max atom move = 1 3.16669e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50368 | 0.50368 | 0.50368 | 0.0 | 82.00 Neigh | 0.033155 | 0.033155 | 0.033155 | 0.0 | 5.40 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 3.27 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.0564 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676168 -329.69431 -329.69431 215.74191 -64.232352 15.098065 696.36001 -329.69431 0 676200 -329.69692 -329.69692 -22.272817 -98.717483 11.723606 20.175427 -329.69692 0 676300 -329.69707 -329.69707 0.068844447 0.23676344 0.044156431 -0.074386532 -329.69707 0 676400 -329.69707 -329.69707 -0.75899134 -0.51982585 -1.0683136 -0.68883456 -329.69707 0 676500 -329.69707 -329.69707 -0.029524529 -0.077463821 -0.039550678 0.028440914 -329.69707 0 676600 -329.69707 -329.69707 -2.019349e-05 -0.00031771154 2.919948e-05 0.00022793159 -329.69707 0 676700 -329.69707 -329.69707 -4.3486022e-05 -0.00054556537 -0.00016740052 0.00058250782 -329.69707 0 676800 -329.69707 -329.69707 -8.0936387e-06 -4.2065212e-07 -3.8752927e-05 1.4892663e-05 -329.69707 0 676900 -329.69707 -329.69707 4.7705377e-07 3.8985678e-07 4.9770649e-07 5.4359803e-07 -329.69707 0 676918 -329.69707 -329.69707 1.0720417e-08 1.3469385e-08 3.3634888e-09 1.5328378e-08 -329.69707 0 Loop time of 0.666647 on 1 procs for 750 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.694308503 -329.697068657 -329.697068657 Force two-norm initial, final = 0.897195 4.62151e-11 Force max component initial, final = 0.86475 1.90333e-11 Final line search alpha, max atom move = 1 1.90333e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55065 | 0.55065 | 0.55065 | 0.0 | 82.60 Neigh | 0.031604 | 0.031604 | 0.031604 | 0.0 | 4.74 Comm | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.81 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Other | | 0.06481 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676918 -329.65966 -329.65966 161.89769 -45.996264 4.5940422 527.0953 -329.65966 0 677000 -329.66124 -329.66124 2.2025905 2.6218901 2.744247 1.2416344 -329.66124 0 677100 -329.66125 -329.66125 -1.1259488 -1.1263076 -1.2645719 -0.98696698 -329.66125 0 677200 -329.66125 -329.66125 -0.04377858 -0.026859983 -0.26253805 0.1580623 -329.66125 0 677300 -329.66125 -329.66125 -0.0052228834 -0.0056083181 -0.0049157014 -0.0051446309 -329.66125 0 677400 -329.66125 -329.66125 -2.3410644e-07 -1.3783323e-07 -3.2759846e-07 -2.3688764e-07 -329.66125 0 677473 -329.66125 -329.66125 8.6220839e-09 1.0679963e-08 1.5280882e-08 -9.4594143e-11 -329.66125 0 Loop time of 0.592937 on 1 procs for 555 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659658523 -329.661249279 -329.661249279 Force two-norm initial, final = 0.678792 2.6126e-11 Force max component initial, final = 0.654676 1.89822e-11 Final line search alpha, max atom move = 1 1.89822e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4755 | 0.4755 | 0.4755 | 0.0 | 80.19 Neigh | 0.028485 | 0.028485 | 0.028485 | 0.0 | 4.80 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 5.60 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.05514 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677473 -329.63527 -329.63527 116.18282 -12.66043 -1.0368436 362.24573 -329.63527 0 677500 -329.63599 -329.63599 -3.1462126 -1.5477697 -11.404373 3.5135046 -329.63599 0 677600 -329.63603 -329.63603 0.73470987 0.31970135 2.7327243 -0.84829602 -329.63603 0 677700 -329.63603 -329.63603 2.5032044 2.408961 3.02831 2.0723421 -329.63603 0 677800 -329.63603 -329.63603 -0.029372639 -0.12842835 -0.018644245 0.058954682 -329.63603 0 677900 -329.63603 -329.63603 -0.001287405 -0.0033158246 0.00094760229 -0.0014939926 -329.63603 0 678000 -329.63603 -329.63603 -5.9726191e-07 -3.0273021e-06 -7.3465965e-06 8.5821128e-06 -329.63603 0 678100 -329.63603 -329.63603 7.4116439e-10 -9.3287999e-10 -1.0785905e-08 1.3942279e-08 -329.63603 0 678145 -329.63603 -329.63603 -8.4653527e-09 -1.5011457e-08 4.3333031e-09 -1.4717904e-08 -329.63603 0 Loop time of 0.604563 on 1 procs for 672 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635269258 -329.636034612 -329.636034612 Force two-norm initial, final = 0.465305 2.74504e-11 Force max component initial, final = 0.449989 1.86498e-11 Final line search alpha, max atom move = 1 1.86498e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48939 | 0.48939 | 0.48939 | 0.0 | 80.95 Neigh | 0.018856 | 0.018856 | 0.018856 | 0.0 | 3.12 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 6.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.05912 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 678145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678145 -329.62191 -329.62191 68.093184 10.353455 -2.5596498 196.48575 -329.62191 0 678200 -329.62214 -329.62214 -0.72783895 3.0103004 -7.4633397 2.2695225 -329.62214 0 678300 -329.62215 -329.62215 -0.05786676 -0.12328958 -0.042591856 -0.0077188415 -329.62215 0 678400 -329.62215 -329.62215 -0.055379937 -0.11016667 -0.019950352 -0.036022793 -329.62215 0 678500 -329.62215 -329.62215 -0.02768612 -0.11875876 0.040473888 -0.0047734869 -329.62215 0 678600 -329.62215 -329.62215 0.036181446 -0.019870777 0.067490091 0.060925024 -329.62215 0 678700 -329.62215 -329.62215 0.034021788 0.038797692 0.026320818 0.036946854 -329.62215 0 678800 -329.62215 -329.62215 0.007098307 0.0076994656 0.004310549 0.0092849064 -329.62215 0 678900 -329.62215 -329.62215 0.00033946757 4.076099e-05 1.6325136e-05 0.00096131657 -329.62215 0 678971 -329.62215 -329.62215 -4.2375325e-06 -4.1443377e-06 -3.5682838e-06 -4.999976e-06 -329.62215 0 Loop time of 0.677647 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.621906892 -329.622145846 -329.622145846 Force two-norm initial, final = 0.253023 1.26881e-08 Force max component initial, final = 0.244104 6.21166e-09 Final line search alpha, max atom move = 1 6.21166e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57411 | 0.57411 | 0.57411 | 0.0 | 84.72 Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 2.11 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 3.08 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.13 Other | | 0.06732 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 678971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678971 -329.62007 -329.62007 9.5033081 3.8238395 -1.4355112 26.121596 -329.62007 0 679000 -329.62009 -329.62009 1.1398576 2.244516 0.15707684 1.0179798 -329.62009 0 679100 -329.62009 -329.62009 0.090702308 0.094018089 0.15377551 0.024313323 -329.62009 0 679200 -329.62009 -329.62009 -0.0031089282 -0.35119787 -0.19220254 0.53407363 -329.62009 0 679300 -329.62009 -329.62009 1.415847e-05 -0.00022434215 4.5857481e-06 0.00026223181 -329.62009 0 679400 -329.62009 -329.62009 5.1499912e-07 5.5871943e-07 5.6011704e-07 4.2616089e-07 -329.62009 0 679500 -329.62009 -329.62009 -1.3032424e-08 6.6681293e-08 5.8581025e-08 -1.6435959e-07 -329.62009 0 679534 -329.62009 -329.62009 -1.210459e-08 -1.0976831e-08 -5.956216e-09 -1.9380723e-08 -329.62009 0 Loop time of 0.458806 on 1 procs for 563 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.620072032 -329.620089778 -329.620089778 Force two-norm initial, final = 0.0373517 3.34458e-11 Force max component initial, final = 0.0324541 2.40791e-11 Final line search alpha, max atom move = 1 2.40791e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39573 | 0.39573 | 0.39573 | 0.0 | 86.25 Neigh | 0.0052443 | 0.0052443 | 0.0052443 | 0.0 | 1.14 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.13 Other | | 0.04374 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 14 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 : 679534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679534 -329.62981 -329.62981 -50.154249 -10.15826 0.38249913 -140.68699 -329.62981 0 679600 -329.62994 -329.62994 -2.0357464 -0.41316506 -3.3374996 -2.3565746 -329.62994 0 679700 -329.62994 -329.62994 0.27832545 0.43515295 -0.10607676 0.50590016 -329.62994 0 679800 -329.62994 -329.62994 0.032420792 0.047444386 0.0031221331 0.046695857 -329.62994 0 679900 -329.62994 -329.62994 -0.0025294629 0.023854482 -0.037730824 0.0062879534 -329.62994 0 680000 -329.62994 -329.62994 0.00027546706 0.00039693743 0.00014201055 0.00028745319 -329.62994 0 680044 -329.62994 -329.62994 1.6047158e-07 -4.958706e-06 1.4328268e-06 4.0072939e-06 -329.62994 0 Loop time of 0.410164 on 1 procs for 510 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.62981188 -329.62994175 -329.62994175 Force two-norm initial, final = 0.181453 2.55009e-08 Force max component initial, final = 0.174795 8.7221e-09 Final line search alpha, max atom move = 1 8.7221e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35082 | 0.35082 | 0.35082 | 0.0 | 85.53 Neigh | 0.0056193 | 0.0056193 | 0.0056193 | 0.0 | 1.37 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.13 Other | | 0.04071 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 680044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680044 -329.6508 -329.6508 -97.137687 1.6513959 0.83234648 -293.8968 -329.6508 0 680100 -329.65132 -329.65132 10.710951 4.605559 5.9874708 21.539823 -329.65132 0 680200 -329.65134 -329.65134 0.55018238 -0.49269794 -0.15045719 2.2937023 -329.65134 0 680300 -329.65134 -329.65134 0.29415286 0.96668972 0.14326721 -0.22749833 -329.65134 0 680400 -329.65134 -329.65134 0.3703967 0.40319188 0.31830183 0.38969638 -329.65134 0 680500 -329.65134 -329.65134 -0.0022414939 0.00032231102 -0.0035836157 -0.0034631772 -329.65134 0 680600 -329.65134 -329.65134 -0.00028144993 -0.00012229596 -0.00015039236 -0.00057166147 -329.65134 0 680700 -329.65134 -329.65134 -3.5052987e-05 -4.8208962e-05 -1.1495372e-05 -4.5454626e-05 -329.65134 0 680800 -329.65134 -329.65134 7.9011936e-08 -1.538082e-06 -1.5297225e-06 3.3048403e-06 -329.65134 0 680900 -329.65134 -329.65134 -8.8877397e-12 3.9947909e-09 -6.9923712e-09 2.9709171e-09 -329.65134 0 680946 -329.65134 -329.65134 -2.7667142e-09 -4.8566773e-09 2.2394088e-10 -3.6674061e-09 -329.65134 0 Loop time of 0.723646 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.650797679 -329.651337117 -329.651337117 Force two-norm initial, final = 0.377373 1.07509e-11 Force max component initial, final = 0.365131 6.03322e-12 Final line search alpha, max atom move = 1 6.03322e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60456 | 0.60456 | 0.60456 | 0.0 | 83.54 Neigh | 0.026138 | 0.026138 | 0.026138 | 0.0 | 3.61 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 3.06 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.12 Other | | 0.06973 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 680946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680946 -329.68239 -329.68239 -135.32044 32.643644 -2.0314716 -436.5735 -329.68239 0 681000 -329.68358 -329.68358 -3.5229211 5.9125817 -8.4156788 -8.065666 -329.68358 0 681100 -329.6836 -329.6836 1.0376689 1.1121872 0.55695723 1.4438623 -329.6836 0 681200 -329.6836 -329.6836 -0.082017515 -0.15658983 -0.58475315 0.49529043 -329.6836 0 681300 -329.6836 -329.6836 -0.17791347 0.0054604102 -0.39008672 -0.1491141 -329.6836 0 681342 -329.6836 -329.6836 0.04645409 0.052973435 0.049454264 0.03693457 -329.6836 0 Loop time of 0.343352 on 1 procs for 396 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682393047 -329.683600627 -329.683600627 Force two-norm initial, final = 0.561887 0.000123067 Force max component initial, final = 0.54234 6.57954e-05 Final line search alpha, max atom move = 1 6.57954e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27637 | 0.27637 | 0.27637 | 0.0 | 80.49 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 6.92 Comm | 0.011135 | 0.011135 | 0.011135 | 0.0 | 3.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.03161 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681342 -329.72405 -329.72405 -177.58701 54.902768 -9.2703798 -578.39342 -329.72405 0 681400 -329.72617 -329.72617 1.2902287 5.1531351 -10.536746 9.2542969 -329.72617 0 681500 -329.72622 -329.72622 0.76870477 0.52833452 1.3179337 0.45984614 -329.72622 0 681600 -329.72622 -329.72622 -0.067365064 -0.040253708 -0.074621239 -0.087220246 -329.72622 0 681700 -329.72622 -329.72622 -0.014382879 0.034870531 -0.064178302 -0.013840866 -329.72622 0 681736 -329.72622 -329.72622 -0.038418732 0.010379022 -0.048352228 -0.077282991 -329.72622 0 Loop time of 0.348263 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72405076 -329.726216651 -329.726216651 Force two-norm initial, final = 0.745474 0.000118959 Force max component initial, final = 0.718428 9.60017e-05 Final line search alpha, max atom move = 1 9.60017e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26706 | 0.26706 | 0.26706 | 0.0 | 76.68 Neigh | 0.038263 | 0.038263 | 0.038263 | 0.0 | 10.99 Comm | 0.012076 | 0.012076 | 0.012076 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.11 Other | | 0.03041 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681736 -329.77574 -329.77574 -230.30238 54.257172 -21.189701 -723.9746 -329.77574 0 681800 -329.77914 -329.77914 2.4638691 7.3942569 -1.1854519 1.1828023 -329.77914 0 681900 -329.7792 -329.7792 0.43431517 1.241615 -0.83727007 0.89860057 -329.7792 0 682000 -329.7792 -329.7792 -0.73918468 -1.764909 -0.57455976 0.12191472 -329.7792 0 682100 -329.7792 -329.7792 -0.012793882 -0.045492774 -0.090245395 0.097356524 -329.7792 0 682194 -329.7792 -329.7792 -0.00055172803 -0.0063416045 0.0026358083 0.0020506122 -329.7792 0 Loop time of 0.395837 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 = -329.775736194 -329.779202195 -329.779202195 Force two-norm initial, final = 0.931505 1.08314e-05 Force max component initial, final = 0.899104 7.87298e-06 Final line search alpha, max atom move = 1 7.87298e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31794 | 0.31794 | 0.31794 | 0.0 | 80.32 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 6.96 Comm | 0.012883 | 0.012883 | 0.012883 | 0.0 | 3.25 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03693 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682194 -329.83795 -329.83795 -289.28861 35.481223 -35.272612 -868.07443 -329.83795 0 682200 -329.84186 -329.84186 213.78961 35.990115 289.48717 315.89154 -329.84186 0 682300 -329.84302 -329.84302 -11.860444 -0.48394544 -20.913967 -14.183419 -329.84302 0 682400 -329.84305 -329.84305 2.4994551 0.19308181 3.6863882 3.6188952 -329.84305 0 682500 -329.84305 -329.84305 0.59615131 -0.14170777 0.13945078 1.7907109 -329.84305 0 682600 -329.84305 -329.84305 0.024755491 -0.012872262 0.024878796 0.062259939 -329.84305 0 682700 -329.84305 -329.84305 -0.00073705347 0.029437979 -0.020275321 -0.011373818 -329.84305 0 682800 -329.84305 -329.84305 0.00027749275 0.00015487878 0.00028469795 0.00039290152 -329.84305 0 682900 -329.84305 -329.84305 -2.2043686e-05 -2.2313944e-05 -2.1840831e-05 -2.1976282e-05 -329.84305 0 683000 -329.84305 -329.84305 -6.573218e-08 -1.7169134e-08 -8.6797371e-08 -9.3230036e-08 -329.84305 0 683026 -329.84305 -329.84305 -8.1616178e-09 -8.1993045e-09 -5.1261264e-09 -1.1159423e-08 -329.84305 0 Loop time of 0.711447 on 1 procs for 832 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.837949721 -329.843053269 -329.843053269 Force two-norm initial, final = 1.11491 2.18507e-11 Force max component initial, final = 1.07782 1.38574e-11 Final line search alpha, max atom move = 1 1.38574e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57654 | 0.57654 | 0.57654 | 0.0 | 81.04 Neigh | 0.044431 | 0.044431 | 0.044431 | 0.0 | 6.25 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 3.21 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.12 Other | | 0.06658 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683026 -329.91126 -329.91126 -342.98117 12.658525 -46.13744 -995.46458 -329.91126 0 683100 -329.91802 -329.91802 77.402956 29.299635 134.27846 68.630769 -329.91802 0 683200 -329.91816 -329.91816 0.71478632 0.10470465 -0.48123914 2.5208935 -329.91816 0 683300 -329.91817 -329.91817 0.077912098 0.082327455 -0.1244504 0.27585924 -329.91817 0 683400 -329.91817 -329.91817 0.0041086884 0.021797207 0.049803115 -0.059274257 -329.91817 0 683500 -329.91817 -329.91817 -6.5970725e-05 -0.00046599095 0.0051708789 -0.0049028001 -329.91817 0 683600 -329.91817 -329.91817 -1.9829851e-05 -1.6763523e-05 -4.202714e-05 -6.9889125e-07 -329.91817 0 683697 -329.91817 -329.91817 1.4508966e-08 5.1402446e-07 -2.4419798e-06 1.9714823e-06 -329.91817 0 Loop time of 0.728921 on 1 procs for 671 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911259524 -329.91816528 -329.91816528 Force two-norm initial, final = 1.27805 4.67306e-09 Force max component initial, final = 1.23565 3.03025e-09 Final line search alpha, max atom move = 1 3.03025e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55778 | 0.55778 | 0.55778 | 0.0 | 76.52 Neigh | 0.060356 | 0.060356 | 0.060356 | 0.0 | 8.28 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 3.65 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.11 Other | | 0.08331 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683697 -329.99516 -329.99516 -377.63681 -0.99203256 -47.433047 -1084.4854 -329.99516 0 683700 -329.99626 -329.99626 416.67294 116.63922 194.90798 938.47161 -329.99626 0 683800 -330.00367 -330.00367 6.2785629 9.0614535 2.55236 7.2218753 -330.00367 0 683900 -330.00369 -330.00369 0.54739389 -0.58639847 -0.71412894 2.9427091 -330.00369 0 684000 -330.00369 -330.00369 0.0014828911 0.12753347 -0.0568211 -0.066263693 -330.00369 0 684100 -330.00369 -330.00369 -0.0015252611 -0.012677475 -0.0058668951 0.013968587 -330.00369 0 684200 -330.00369 -330.00369 2.1316369e-06 -0.0015544596 -0.00021284134 0.0017736959 -330.00369 0 684300 -330.00369 -330.00369 1.6285302e-06 1.0528475e-05 -1.603212e-05 1.0389235e-05 -330.00369 0 684400 -330.00369 -330.00369 -3.4917032e-06 -4.5797285e-06 1.1539688e-07 -6.0107779e-06 -330.00369 0 684477 -330.00369 -330.00369 1.5494078e-08 9.5231601e-09 1.8069941e-08 1.8889131e-08 -330.00369 0 Loop time of 0.681144 on 1 procs for 780 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.995164358 -330.003686019 -330.003686019 Force two-norm initial, final = 1.39324 6.12491e-11 Force max component initial, final = 1.34571 2.34429e-11 Final line search alpha, max atom move = 1 2.34429e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54138 | 0.54138 | 0.54138 | 0.0 | 79.48 Neigh | 0.047211 | 0.047211 | 0.047211 | 0.0 | 6.93 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 4.58 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.06037 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684477 -330.08702 -330.08702 -391.73616 -11.779844 -39.137102 -1124.2915 -330.08702 0 684500 -330.09605 -330.09605 -38.021982 -176.10098 36.354728 25.680301 -330.09605 0 684600 -330.09667 -330.09667 -1.4294736 -0.80577483 0.47251198 -3.9551579 -330.09667 0 684700 -330.09668 -330.09668 1.2844274 1.2779929 1.5062899 1.0689994 -330.09668 0 684800 -330.09668 -330.09668 0.63810204 0.72262763 0.63938852 0.55228997 -330.09668 0 684900 -330.09668 -330.09668 0.21227944 0.098556056 -0.11886237 0.65714465 -330.09668 0 685000 -330.09668 -330.09668 0.14554735 0.053590471 0.26098573 0.12206586 -330.09668 0 685100 -330.09668 -330.09668 0.089136902 0.11617013 0.013234168 0.13800641 -330.09668 0 685200 -330.09668 -330.09668 1.6945719e-05 -0.011275061 0.005967355 0.0053585432 -330.09668 0 685300 -330.09668 -330.09668 -3.3417584e-06 -2.1437596e-05 -0.00028136025 0.00029277257 -330.09668 0 685400 -330.09668 -330.09668 9.4412272e-08 2.2657179e-06 -1.4978208e-06 -4.8466038e-07 -330.09668 0 685481 -330.09668 -330.09668 7.1804956e-09 1.2416926e-08 7.51235e-09 1.6122111e-09 -330.09668 0 Loop time of 0.840541 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087018901 -330.096679388 -330.096679388 Force two-norm initial, final = 1.44617 1.94598e-11 Force max component initial, final = 1.39461 1.53936e-11 Final line search alpha, max atom move = 1 1.53936e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68945 | 0.68945 | 0.68945 | 0.0 | 82.02 Neigh | 0.043806 | 0.043806 | 0.043806 | 0.0 | 5.21 Comm | 0.026645 | 0.026645 | 0.026645 | 0.0 | 3.17 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.12 Other | | 0.07945 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685481 -330.1822 -330.1822 -393.38054 -37.559768 -25.704823 -1116.877 -330.1822 0 685500 -330.1916 -330.1916 -71.099232 -99.828079 -47.836973 -65.632644 -330.1916 0 685600 -330.19236 -330.19236 -1.0695041 -4.341296 0.95934912 0.17343459 -330.19236 0 685700 -330.19238 -330.19238 0.20527717 -0.59042126 -0.045782338 1.2520351 -330.19238 0 685800 -330.19238 -330.19238 0.28942824 1.1094021 -0.67624659 0.43512916 -330.19238 0 685900 -330.19238 -330.19238 -0.19669593 -0.75630923 0.57793222 -0.41171078 -330.19238 0 685940 -330.19238 -330.19238 -0.031081704 -0.010981326 -0.038242603 -0.044021183 -330.19238 0 Loop time of 0.427223 on 1 procs for 459 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182198169 -330.192381958 -330.192381958 Force two-norm initial, final = 1.43944 9.88665e-05 Force max component initial, final = 1.38493 5.45991e-05 Final line search alpha, max atom move = 1 5.45991e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32694 | 0.32694 | 0.32694 | 0.0 | 76.53 Neigh | 0.047198 | 0.047198 | 0.047198 | 0.0 | 11.05 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 3.41 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.11 Other | | 0.03794 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685940 -330.27479 -330.27479 -380.54423 -78.622734 -5.7677551 -1057.2422 -330.27479 0 686000 -330.28446 -330.28446 0.57888684 11.065474 -22.246397 12.917583 -330.28446 0 686100 -330.28464 -330.28464 5.4942994 9.6453849 3.4677842 3.369729 -330.28464 0 686200 -330.28464 -330.28464 0.088956287 -0.16900054 0.24673621 0.18913319 -330.28464 0 686300 -330.28464 -330.28464 -0.3132118 -0.76636852 0.041831103 -0.21509797 -330.28464 0 686400 -330.28464 -330.28464 -0.043785057 -0.040674527 -0.043847472 -0.046833173 -330.28464 0 686500 -330.28464 -330.28464 -0.0061850248 -0.00096634012 -0.0041730815 -0.013415653 -330.28464 0 686600 -330.28464 -330.28464 -0.00082649719 -0.00064120907 0.00016063853 -0.001998921 -330.28464 0 686700 -330.28464 -330.28464 0.00067483716 0.0006961262 0.00060512226 0.00072326302 -330.28464 0 686800 -330.28464 -330.28464 3.7844356e-07 1.4946355e-06 -8.7733693e-07 5.1803213e-07 -330.28464 0 686900 -330.28464 -330.28464 1.3173972e-08 9.459233e-09 7.8476326e-09 2.2215052e-08 -330.28464 0 686909 -330.28464 -330.28464 2.3188252e-09 1.5709477e-09 2.658128e-09 2.7274e-09 -330.28464 0 Loop time of 0.822479 on 1 procs for 969 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274792047 -330.284643093 -330.284643093 Force two-norm initial, final = 1.36732 7.18518e-12 Force max component initial, final = 1.31054 3.38169e-12 Final line search alpha, max atom move = 1 3.38169e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67135 | 0.67135 | 0.67135 | 0.0 | 81.62 Neigh | 0.045563 | 0.045563 | 0.045563 | 0.0 | 5.54 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 3.20 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.12 Other | | 0.07804 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686909 -330.35758 -330.35758 -339.13199 -119.36923 26.314753 -924.3415 -330.35758 0 687000 -330.36579 -330.36579 -3.0794325 -22.343101 3.0093183 10.095485 -330.36579 0 687100 -330.36586 -330.36586 0.173967 1.0325132 -1.5286573 1.0180451 -330.36586 0 687200 -330.36586 -330.36586 -0.027574798 0.050820409 -0.13799306 0.0044482583 -330.36586 0 687300 -330.36586 -330.36586 -0.037517743 -0.05720256 0.0017400439 -0.057090713 -330.36586 0 687400 -330.36586 -330.36586 -0.018062532 -0.01019328 -0.043337627 -0.00065668797 -330.36586 0 687500 -330.36586 -330.36586 -0.014977317 0.0050775674 -0.032537373 -0.017472145 -330.36586 0 687600 -330.36586 -330.36586 -0.012533279 -0.021728764 0.0020768165 -0.01794789 -330.36586 0 687700 -330.36586 -330.36586 -4.7062018e-06 0.00010125374 0.0001097408 -0.00022511314 -330.36586 0 687800 -330.36586 -330.36586 -3.8129362e-09 -3.1086003e-09 -7.7522506e-08 6.9192298e-08 -330.36586 0 687900 -330.36586 -330.36586 7.728361e-08 5.1548247e-08 -9.6895403e-08 2.7719799e-07 -330.36586 0 687933 -330.36586 -330.36586 1.7049184e-08 1.5394683e-08 8.5132682e-09 2.7239601e-08 -330.36586 0 Loop time of 0.886139 on 1 procs for 1024 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357583389 -330.365861607 -330.365861607 Force two-norm initial, final = 1.20373 5.32014e-11 Force max component initial, final = 1.14543 3.37635e-11 Final line search alpha, max atom move = 1 3.37635e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72162 | 0.72162 | 0.72162 | 0.0 | 81.43 Neigh | 0.050325 | 0.050325 | 0.050325 | 0.0 | 5.68 Comm | 0.028334 | 0.028334 | 0.028334 | 0.0 | 3.20 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.12 Other | | 0.08457 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687933 -330.42235 -330.42235 -254.60309 -144.55819 68.931383 -688.18246 -330.42235 0 688000 -330.42755 -330.42755 24.285414 56.442245 29.366734 -12.952737 -330.42755 0 688100 -330.42763 -330.42763 -0.12794001 -2.279076 1.4382314 0.45702458 -330.42763 0 688200 -330.42763 -330.42763 0.81170115 0.430075 1.1376049 0.86742356 -330.42763 0 688300 -330.42763 -330.42763 -0.25621345 1.3448016 -1.0190521 -1.0943899 -330.42763 0 688400 -330.42763 -330.42763 -0.044298992 -0.11236034 0.079586593 -0.10012323 -330.42763 0 688500 -330.42763 -330.42763 -0.00058646257 -0.004565922 0.0096206685 -0.0068141342 -330.42763 0 688513 -330.42763 -330.42763 0.0082469928 -0.047771074 0.066080287 0.0064317653 -330.42763 0 Loop time of 0.484054 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 = -330.422350629 -330.427628375 -330.427628375 Force two-norm initial, final = 0.912493 0.000102477 Force max component initial, final = 0.852542 8.18295e-05 Final line search alpha, max atom move = 1 8.18295e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39124 | 0.39124 | 0.39124 | 0.0 | 80.83 Neigh | 0.032058 | 0.032058 | 0.032058 | 0.0 | 6.62 Comm | 0.015505 | 0.015505 | 0.015505 | 0.0 | 3.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.12 Other | | 0.04454 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688513 -330.46214 -330.46214 -127.17358 -143.42727 114.13246 -352.22594 -330.46214 0 688600 -330.46382 -330.46382 -0.89106126 -0.65735032 -0.040090464 -1.975743 -330.46382 0 688700 -330.46383 -330.46383 -0.26286393 -0.25524806 -0.35199417 -0.18134957 -330.46383 0 688800 -330.46383 -330.46383 -0.88651962 -0.74002046 -0.36633455 -1.5532038 -330.46383 0 688900 -330.46383 -330.46383 0.33615861 0.63286274 0.39859424 -0.022981152 -330.46383 0 689000 -330.46383 -330.46383 0.042545756 -0.22390563 0.3859221 -0.034379204 -330.46383 0 689100 -330.46383 -330.46383 0.020435001 -0.02929602 0.031834605 0.058766417 -330.46383 0 689200 -330.46383 -330.46383 0.0020745705 0.033102852 -0.037382721 0.010503581 -330.46383 0 689300 -330.46383 -330.46383 -0.00051689112 -0.00039291361 -0.00067283845 -0.0004849213 -330.46383 0 689400 -330.46383 -330.46383 -5.218175e-07 -8.860302e-07 -2.5149142e-08 -6.5427316e-07 -330.46383 0 689476 -330.46383 -330.46383 -4.2732219e-09 -6.8788088e-09 3.9411254e-08 -4.5352111e-08 -330.46383 0 Loop time of 0.804088 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 = -330.462140379 -330.463831238 -330.463831238 Force two-norm initial, final = 0.511175 7.5911e-11 Force max component initial, final = 0.436247 5.61783e-11 Final line search alpha, max atom move = 1 5.61783e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67334 | 0.67334 | 0.67334 | 0.0 | 83.74 Neigh | 0.026418 | 0.026418 | 0.026418 | 0.0 | 3.29 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 3.07 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.13 Other | | 0.07847 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689476 -330.47432 -330.47432 6.2222685 -138.33506 163.0598 -6.057941 -330.47432 0 689500 -330.47445 -330.47445 -3.9357428 -1.588858 -7.3808911 -2.8374794 -330.47445 0 689600 -330.47446 -330.47446 0.031321633 0.30624865 -1.704725 1.4924413 -330.47446 0 689700 -330.47446 -330.47446 -0.46434797 -0.31724362 -0.7905674 -0.2852329 -330.47446 0 689800 -330.47446 -330.47446 0.052842027 -0.031847701 0.16321036 0.027163425 -330.47446 0 689900 -330.47446 -330.47446 0.017596347 0.011695295 0.025406057 0.015687689 -330.47446 0 689915 -330.47446 -330.47446 -0.012374249 -0.009727808 -0.015951187 -0.011443753 -330.47446 0 Loop time of 0.354313 on 1 procs for 439 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474321663 -330.474459142 -330.474459142 Force two-norm initial, final = 0.267433 3.10271e-05 Force max component initial, final = 0.20193 1.97495e-05 Final line search alpha, max atom move = 1 1.97495e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29912 | 0.29912 | 0.29912 | 0.0 | 84.42 Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 2.67 Comm | 0.010796 | 0.010796 | 0.010796 | 0.0 | 3.05 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.13 Other | | 0.0344 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 689915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689915 -330.46102 -330.46102 126.3594 -150.48783 217.4823 312.08374 -330.46102 0 690000 -330.46194 -330.46194 1.7963614 -4.2984409 9.9834352 -0.29591013 -330.46194 0 690100 -330.46195 -330.46195 1.7374655 1.7452162 0.16483993 3.3023405 -330.46195 0 690200 -330.46195 -330.46195 0.95903889 -0.51222085 1.1342812 2.2550563 -330.46195 0 690300 -330.46196 -330.46196 0.18995882 0.019480514 -1.0092362 1.5596321 -330.46196 0 690400 -330.46196 -330.46196 0.033855468 0.070309846 0.15646605 -0.12520949 -330.46196 0 690500 -330.46196 -330.46196 -0.0065895904 -0.0094854173 -0.0015987519 -0.0086846021 -330.46196 0 690600 -330.46196 -330.46196 -0.00018152577 0.00022860279 -0.00092005722 0.00014687712 -330.46196 0 690700 -330.46196 -330.46196 -4.0954837e-06 -3.8098387e-06 -4.7155078e-06 -3.7611045e-06 -330.46196 0 690786 -330.46196 -330.46196 -2.6342067e-09 -6.6052497e-10 -2.7249015e-09 -4.5171935e-09 -330.46196 0 Loop time of 0.739947 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 = -330.46101532 -330.461955632 -330.461955632 Force two-norm initial, final = 0.520162 7.24922e-12 Force max component initial, final = 0.386481 5.59358e-12 Final line search alpha, max atom move = 1 5.59358e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60749 | 0.60749 | 0.60749 | 0.0 | 82.10 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 5.04 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 3.17 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.12 Other | | 0.0707 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690786 -330.42932 -330.42932 190.30621 -168.86129 238.28343 501.4965 -330.42932 0 690800 -330.43121 -330.43121 -12.989547 -20.231247 -4.9723615 -13.765033 -330.43121 0 690900 -330.43144 -330.43144 1.6018108 1.0782365 -1.7235192 5.4507152 -330.43144 0 691000 -330.43145 -330.43145 -0.19811603 0.41800797 -0.18215081 -0.83020525 -330.43145 0 691100 -330.43145 -330.43145 0.031055647 0.05366681 0.029979922 0.0095202089 -330.43145 0 691200 -330.43145 -330.43145 -0.00024822333 -0.0077307215 -0.00010837153 0.007094423 -330.43145 0 691300 -330.43145 -330.43145 -5.7576203e-06 -5.6668562e-06 -4.5823643e-06 -7.0236404e-06 -330.43145 0 691395 -330.43145 -330.43145 3.1691151e-07 4.7964302e-07 3.0635741e-08 4.4045575e-07 -330.43145 0 Loop time of 0.544601 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429321453 -330.431445368 -330.431445368 Force two-norm initial, final = 0.74263 8.13249e-10 Force max component initial, final = 0.621104 5.94308e-10 Final line search alpha, max atom move = 1 5.94308e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43434 | 0.43434 | 0.43434 | 0.0 | 79.75 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 7.44 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 3.30 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05101 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691395 -330.38717 -330.38717 210.67001 -177.99964 231.56774 578.44194 -330.38717 0 691400 -330.38898 -330.38898 -318.14736 -338.69979 -516.04235 -99.699931 -330.38898 0 691500 -330.38984 -330.38984 -0.41948537 0.69846291 -0.130819 -1.8261 -330.38984 0 691600 -330.38985 -330.38985 0.96145902 -0.308925 1.5390597 1.6542424 -330.38985 0 691700 -330.38985 -330.38985 0.84771461 1.7073127 0.7048209 0.13101026 -330.38985 0 691800 -330.38985 -330.38985 0.24526877 0.0065707745 0.38238462 0.34685093 -330.38985 0 691900 -330.38985 -330.38985 -0.0002185038 0.0013344691 0.00026579003 -0.0022557706 -330.38985 0 692000 -330.38985 -330.38985 6.377016e-06 0.00026046856 -3.3071469e-05 -0.00020826604 -330.38985 0 692100 -330.38985 -330.38985 -1.194476e-09 -2.4297805e-08 2.0262446e-08 4.5193055e-10 -330.38985 0 692161 -330.38985 -330.38985 -7.6482679e-08 -4.7290464e-08 -1.1174706e-07 -7.0410514e-08 -330.38985 0 Loop time of 0.66704 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387171465 -330.389851114 -330.389851114 Force two-norm initial, final = 0.830865 4.16547e-10 Force max component initial, final = 0.716492 1.38414e-10 Final line search alpha, max atom move = 1 1.38414e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 82.27 Neigh | 0.032295 | 0.032295 | 0.032295 | 0.0 | 4.84 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 3.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06406 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692161 -330.34096 -330.34096 207.45471 -169.33303 209.53364 582.16353 -330.34096 0 692200 -330.34351 -330.34351 -8.6919526 -8.274542 15.345469 -33.146785 -330.34351 0 692300 -330.34358 -330.34358 -0.081385922 -0.40824248 -0.038527462 0.20261217 -330.34358 0 692400 -330.34358 -330.34358 0.031313727 0.01273242 0.058401542 0.022807219 -330.34358 0 692500 -330.34358 -330.34358 0.024219543 0.028727438 0.026662842 0.017268349 -330.34358 0 692600 -330.34358 -330.34358 -1.7896162e-06 -4.5783425e-05 -2.2886937e-05 6.3301514e-05 -330.34358 0 692672 -330.34358 -330.34358 8.4681671e-07 8.0232641e-07 9.714594e-07 7.6666432e-07 -330.34358 0 Loop time of 0.424895 on 1 procs for 511 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340956491 -330.343580779 -330.343580779 Force two-norm initial, final = 0.823206 1.84033e-09 Force max component initial, final = 0.721201 1.20349e-09 Final line search alpha, max atom move = 1 1.20349e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34989 | 0.34989 | 0.34989 | 0.0 | 82.35 Neigh | 0.020643 | 0.020643 | 0.020643 | 0.0 | 4.86 Comm | 0.013492 | 0.013492 | 0.013492 | 0.0 | 3.18 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.12 Other | | 0.04028 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 692672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692672 -330.29575 -330.29575 192.40486 -138.25606 179.63157 535.83906 -330.29575 0 692700 -330.29781 -330.29781 -65.125579 -59.095597 -118.3778 -17.903344 -330.29781 0 692800 -330.29792 -330.29792 3.1368792 0.53221229 3.5352898 5.3431355 -330.29792 0 692900 -330.29793 -330.29793 0.2741908 1.3290029 -0.53994322 0.033512703 -330.29793 0 693000 -330.29793 -330.29793 2.189706 2.6614516 1.1352052 2.7724612 -330.29793 0 693100 -330.29793 -330.29793 0.034313708 0.037664642 0.037428102 0.027848381 -330.29793 0 693200 -330.29793 -330.29793 -0.0016507398 -0.0013383553 -0.0010173036 -0.0025965605 -330.29793 0 693300 -330.29793 -330.29793 9.1770165e-05 7.135391e-05 3.0134327e-05 0.00017382226 -330.29793 0 693400 -330.29793 -330.29793 6.6715433e-07 3.2921113e-05 -3.2909995e-05 1.9903442e-06 -330.29793 0 693500 -330.29793 -330.29793 1.7642031e-08 3.7213239e-09 3.2927943e-08 1.6276825e-08 -330.29793 0 693531 -330.29793 -330.29793 5.1119393e-09 -5.7978759e-09 6.1118053e-09 1.5021889e-08 -330.29793 0 Loop time of 0.70399 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 = -330.295749427 -330.29792749 -330.29792749 Force two-norm initial, final = 0.747246 2.19653e-11 Force max component initial, final = 0.663903 1.86098e-11 Final line search alpha, max atom move = 1 1.86098e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58532 | 0.58532 | 0.58532 | 0.0 | 83.14 Neigh | 0.028356 | 0.028356 | 0.028356 | 0.0 | 4.03 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 3.09 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.13 Other | | 0.06748 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693531 -330.25558 -330.25558 171.67563 -86.062158 145.75757 455.33146 -330.25558 0 693600 -330.25713 -330.25713 -18.958593 -14.031679 -12.699697 -30.144405 -330.25713 0 693700 -330.25714 -330.25714 -0.14184698 -0.18325424 -0.25958923 0.017302524 -330.25714 0 693800 -330.25714 -330.25714 -0.59216107 -0.92187978 -0.30786002 -0.54674341 -330.25714 0 693900 -330.25714 -330.25714 -0.036752387 -0.19959897 -0.36178121 0.45112303 -330.25714 0 693959 -330.25714 -330.25714 0.037806005 0.053907252 -0.0096991603 0.069209924 -330.25714 0 Loop time of 0.367964 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 = -330.255582196 -330.257143418 -330.257143418 Force two-norm initial, final = 0.62471 0.000117577 Force max component initial, final = 0.564228 8.57549e-05 Final line search alpha, max atom move = 1 8.57549e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29903 | 0.29903 | 0.29903 | 0.0 | 81.26 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 6.02 Comm | 0.011699 | 0.011699 | 0.011699 | 0.0 | 3.18 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.13 Other | | 0.03452 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 693959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693959 -330.22354 -330.22354 143.09755 -29.130642 108.29257 350.13071 -330.22354 0 694000 -330.22445 -330.22445 -14.908517 -37.474693 -10.184794 2.9339357 -330.22445 0 694100 -330.22447 -330.22447 2.9956949 2.4981649 2.3049878 4.1839321 -330.22447 0 694200 -330.22447 -330.22447 -1.8285334 -1.8545628 -2.9026537 -0.72838375 -330.22447 0 694300 -330.22447 -330.22447 -0.41843428 -0.26379341 -0.61657134 -0.37493809 -330.22447 0 694400 -330.22447 -330.22447 0.0044106134 0.025915809 -0.0038422333 -0.008841736 -330.22447 0 694500 -330.22447 -330.22447 0.0009453771 0.0043451647 -0.0029245657 0.0014155323 -330.22447 0 694600 -330.22447 -330.22447 1.5880053e-06 -1.6060846e-06 2.9895029e-06 3.3805976e-06 -330.22447 0 694700 -330.22447 -330.22447 -3.9324151e-07 -5.6979095e-07 -6.2324599e-07 1.3312409e-08 -330.22447 0 694727 -330.22447 -330.22447 1.2154564e-08 3.4977133e-07 2.3926218e-07 -5.5256981e-07 -330.22447 0 Loop time of 0.589643 on 1 procs for 768 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.223537523 -330.224469085 -330.224469085 Force two-norm initial, final = 0.473566 9.52245e-10 Force max component initial, final = 0.433921 6.84778e-10 Final line search alpha, max atom move = 1 6.84778e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.497 | 0.497 | 0.497 | 0.0 | 84.29 Neigh | 0.0179 | 0.0179 | 0.0179 | 0.0 | 3.04 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 3.07 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.12 Other | | 0.05579 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 46 Dangerous builds = 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 : 694727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694727 -330.20163 -330.20163 99.845339 7.4553825 67.084715 224.99592 -330.20163 0 694800 -330.20202 -330.20202 5.7553109 5.4997346 7.3086246 4.4575735 -330.20202 0 694900 -330.20203 -330.20203 -0.074585981 0.53438159 -0.69656681 -0.061572718 -330.20203 0 695000 -330.20203 -330.20203 -0.068789759 -0.10915531 -0.63389358 0.53667961 -330.20203 0 695100 -330.20203 -330.20203 0.081944127 0.056575914 0.066655111 0.12260136 -330.20203 0 695200 -330.20203 -330.20203 0.0051453229 -0.025133211 0.024056565 0.016512615 -330.20203 0 695300 -330.20203 -330.20203 0.00010707612 0.0004871875 0.00045745713 -0.00062341629 -330.20203 0 695400 -330.20203 -330.20203 1.6037747e-05 4.0184971e-05 -4.5490637e-05 5.3418907e-05 -330.20203 0 695500 -330.20203 -330.20203 -1.5666736e-08 7.8780046e-07 -7.4245368e-07 -9.2346987e-08 -330.20203 0 695528 -330.20203 -330.20203 -6.229268e-09 -6.7738297e-09 7.474929e-09 -1.9388903e-08 -330.20203 0 Loop time of 0.646093 on 1 procs for 801 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201625526 -330.202026232 -330.202026232 Force two-norm initial, final = 0.303189 3.25799e-11 Force max component initial, final = 0.27887 2.40312e-11 Final line search alpha, max atom move = 1 2.40312e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54418 | 0.54418 | 0.54418 | 0.0 | 84.23 Neigh | 0.0182 | 0.0182 | 0.0182 | 0.0 | 2.82 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 3.11 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06269 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 695528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695528 -330.19082 -330.19082 39.386597 8.9566189 23.604283 85.598889 -330.19082 0 695600 -330.19089 -330.19089 0.35838252 -0.19678066 1.0838964 0.18803178 -330.19089 0 695700 -330.19089 -330.19089 1.19609 1.657465 1.3306837 0.60012132 -330.19089 0 695800 -330.19089 -330.19089 0.034579461 0.062278987 -0.015098891 0.056558288 -330.19089 0 695900 -330.19089 -330.19089 0.0057163935 -0.0425429 0.05450981 0.0051822714 -330.19089 0 696000 -330.19089 -330.19089 0.00031857241 0.0004011612 0.0002442528 0.00031030323 -330.19089 0 696100 -330.19089 -330.19089 1.555122e-06 -8.0449789e-07 2.4953762e-06 2.9744878e-06 -330.19089 0 696147 -330.19089 -330.19089 -3.485551e-08 -6.3624814e-07 -6.2891501e-07 1.1605966e-06 -330.19089 0 Loop time of 0.500951 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19081973 -330.190893272 -330.190893272 Force two-norm initial, final = 0.116473 1.82263e-09 Force max component initial, final = 0.106103 1.43861e-09 Final line search alpha, max atom move = 1 1.43861e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42897 | 0.42897 | 0.42897 | 0.0 | 85.63 Neigh | 0.0070977 | 0.0070977 | 0.0070977 | 0.0 | 1.42 Comm | 0.015018 | 0.015018 | 0.015018 | 0.0 | 3.00 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04911 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 696147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696147 -330.1914 -330.1914 -31.119453 -14.115166 -20.195149 -59.048044 -330.1914 0 696200 -330.19143 -330.19143 2.6404772 0.37511163 5.9050856 1.6412344 -330.19143 0 696300 -330.19143 -330.19143 1.5971213 2.790755 1.6764859 0.32412305 -330.19143 0 696400 -330.19143 -330.19143 -0.46928127 -0.35694213 0.12986443 -1.1807661 -330.19143 0 696500 -330.19143 -330.19143 -7.0694671e-05 0.02647894 -0.040628064 0.01393704 -330.19143 0 696600 -330.19143 -330.19143 -0.00012884239 -0.00010422214 -0.00019856269 -8.3742345e-05 -330.19143 0 696700 -330.19143 -330.19143 -6.3104619e-06 -3.9648436e-05 -6.9414619e-06 2.7658512e-05 -330.19143 0 696800 -330.19143 -330.19143 6.0612146e-09 9.3123719e-09 5.0980164e-09 3.7732555e-09 -330.19143 0 696867 -330.19143 -330.19143 1.938607e-08 2.1535196e-08 5.6614591e-09 3.0961556e-08 -330.19143 0 Loop time of 0.554341 on 1 procs for 720 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191395271 -330.191429091 -330.191429091 Force two-norm initial, final = 0.0826901 5.36699e-11 Force max component initial, final = 0.0731947 3.83792e-11 Final line search alpha, max atom move = 1 3.83792e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47535 | 0.47535 | 0.47535 | 0.0 | 85.75 Neigh | 0.0072832 | 0.0072832 | 0.0072832 | 0.0 | 1.31 Comm | 0.016707 | 0.016707 | 0.016707 | 0.0 | 3.01 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.05419 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 696867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696867 -330.20326 -330.20326 -94.453913 -24.899341 -62.301707 -196.16069 -330.20326 0 696900 -330.20354 -330.20354 -0.041031258 -1.3381203 -0.67571854 1.890745 -330.20354 0 697000 -330.20356 -330.20356 0.22605505 0.22069511 0.17636128 0.28110877 -330.20356 0 697100 -330.20356 -330.20356 0.12374293 0.12450438 0.080228978 0.16649544 -330.20356 0 697200 -330.20356 -330.20356 -0.0016494272 -0.000328266 -0.001714 -0.0029060154 -330.20356 0 697300 -330.20356 -330.20356 3.1193862e-07 -7.5930532e-06 6.3734221e-06 2.155447e-06 -330.20356 0 697400 -330.20356 -330.20356 2.2761304e-08 2.6868922e-09 2.8320484e-08 3.7276536e-08 -330.20356 0 697408 -330.20356 -330.20356 -1.3949726e-09 -1.5509049e-09 -3.678117e-09 1.0441041e-09 -330.20356 0 Loop time of 0.451863 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.203264038 -330.203555971 -330.203555971 Force two-norm initial, final = 0.2661 9.3308e-12 Force max component initial, final = 0.24315 4.5588e-12 Final line search alpha, max atom move = 1 4.5588e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37687 | 0.37687 | 0.37687 | 0.0 | 83.40 Neigh | 0.016741 | 0.016741 | 0.016741 | 0.0 | 3.70 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 3.10 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04356 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 697408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697408 -330.22587 -330.22587 -140.48379 -2.4426792 -101.17738 -317.83133 -330.22587 0 697500 -330.22664 -330.22664 1.3323702 1.444985 1.0351749 1.5169506 -330.22664 0 697600 -330.22665 -330.22665 -0.50424113 -0.54945098 -0.76356012 -0.19971229 -330.22665 0 697700 -330.22665 -330.22665 -0.23308962 0.0090062221 -0.24243144 -0.46584363 -330.22665 0 697800 -330.22665 -330.22665 -0.015208924 -0.019791589 -0.01997869 -0.005856492 -330.22665 0 697900 -330.22665 -330.22665 -0.003674891 -0.0032621344 -0.0041813592 -0.0035811795 -330.22665 0 698000 -330.22665 -330.22665 -5.8865516e-07 2.7817084e-07 -2.0858082e-06 4.1671931e-08 -330.22665 0 698100 -330.22665 -330.22665 2.7912885e-09 -6.7362821e-09 2.7022921e-08 -1.1912774e-08 -330.22665 0 698195 -330.22665 -330.22665 -7.121961e-09 5.7590299e-09 2.387759e-08 -5.1002503e-08 -330.22665 0 Loop time of 0.624229 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22587413 -330.226649803 -330.226649803 Force two-norm initial, final = 0.428289 7.43669e-11 Force max component initial, final = 0.393936 6.32167e-11 Final line search alpha, max atom move = 1 6.32167e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52157 | 0.52157 | 0.52157 | 0.0 | 83.55 Neigh | 0.022397 | 0.022397 | 0.022397 | 0.0 | 3.59 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.13 Other | | 0.05982 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 58 Dangerous builds = 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 : 698195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698195 -330.25785 -330.25785 -171.09941 44.774167 -135.74818 -422.32423 -330.25785 0 698200 -330.25868 -330.25868 -7.5914594 -320.67238 374.92687 -77.02887 -330.25868 0 698300 -330.25923 -330.25923 10.589063 10.097852 -1.5875372 23.256876 -330.25923 0 698400 -330.25924 -330.25924 1.3297773 2.8680156 0.1183309 1.0029855 -330.25924 0 698500 -330.25924 -330.25924 1.8571647 0.89051786 0.70713916 3.9738369 -330.25924 0 698600 -330.25925 -330.25925 -1.1611886 -1.8001314 -0.96641805 -0.71701635 -330.25925 0 698700 -330.25925 -330.25925 -0.0011382396 0.019895358 0.0083247309 -0.031634808 -330.25925 0 698710 -330.25925 -330.25925 0.0020503189 -0.0086717881 0.010543983 0.0042787617 -330.25925 0 Loop time of 0.425733 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.257849567 -330.259245826 -330.259245826 Force two-norm initial, final = 0.572039 2.03496e-05 Force max component initial, final = 0.523389 1.30658e-05 Final line search alpha, max atom move = 1 1.30658e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34103 | 0.34103 | 0.34103 | 0.0 | 80.11 Neigh | 0.030885 | 0.030885 | 0.030885 | 0.0 | 7.25 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 3.27 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.13 Other | | 0.03924 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698710 -330.29686 -330.29686 -193.13887 95.196934 -166.33937 -508.27418 -330.29686 0 698800 -330.29891 -330.29891 -1.8061547 -0.24396468 -3.0424788 -2.1320207 -330.29891 0 698900 -330.29893 -330.29893 -0.078504446 -0.072945917 -0.16370905 0.001141627 -330.29893 0 699000 -330.29893 -330.29893 -0.18757036 -0.19567052 -0.18896663 -0.17807395 -330.29893 0 699100 -330.29893 -330.29893 -0.033302115 0.28212579 -0.29395754 -0.088074602 -330.29893 0 699200 -330.29893 -330.29893 -0.051669235 -0.078546291 -0.11517583 0.038714419 -330.29893 0 699300 -330.29893 -330.29893 -0.070744862 -0.10587303 -0.027714538 -0.078647023 -330.29893 0 699400 -330.29893 -330.29893 -0.059892485 -0.060040798 -0.057865853 -0.061770804 -330.29893 0 699500 -330.29893 -330.29893 -3.7854418e-06 -0.00085074897 0.00069158191 0.00014781074 -330.29893 0 699531 -330.29893 -330.29893 0.00026432091 0.00025226795 0.00026440335 0.00027629144 -330.29893 0 Loop time of 0.706655 on 1 procs for 821 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296861015 -330.298926122 -330.298926122 Force two-norm initial, final = 0.695903 5.6804e-07 Force max component initial, final = 0.62982 3.42402e-07 Final line search alpha, max atom move = 1 3.42402e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58559 | 0.58559 | 0.58559 | 0.0 | 82.87 Neigh | 0.031475 | 0.031475 | 0.031475 | 0.0 | 4.45 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 3.08 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.13 Other | | 0.06679 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699531 -330.3397 -330.3397 -210.23271 130.72159 -193.97383 -567.44588 -330.3397 0 699600 -330.34231 -330.34231 -14.239055 -32.02663 9.0558534 -19.746388 -330.34231 0 699700 -330.34235 -330.34235 -0.99524814 -1.7808797 -0.94539772 -0.25946703 -330.34235 0 699800 -330.34235 -330.34235 -0.22301868 -0.70709129 0.42220877 -0.38417351 -330.34235 0 699900 -330.34235 -330.34235 -0.091424197 -0.075603431 -0.11835754 -0.08031162 -330.34235 0 700000 -330.34235 -330.34235 0.0012931705 -0.014196098 -0.0014830694 0.019558679 -330.34235 0 700100 -330.34235 -330.34235 3.1098772e-06 -3.359966e-05 6.5551945e-05 -2.2622653e-05 -330.34235 0 700200 -330.34235 -330.34235 -2.7024727e-06 -3.2862104e-06 -2.4085355e-06 -2.4126723e-06 -330.34235 0 700300 -330.34235 -330.34235 1.3208716e-08 4.2110145e-08 1.125513e-08 -1.3739126e-08 -330.34235 0 700337 -330.34235 -330.34235 -1.9181027e-08 -5.2189011e-08 7.2711307e-08 -7.8065377e-08 -330.34235 0 Loop time of 0.659203 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339701395 -330.342346562 -330.342346562 Force two-norm initial, final = 0.785221 1.48667e-10 Force max component initial, final = 0.703031 9.67335e-11 Final line search alpha, max atom move = 1 9.67335e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54781 | 0.54781 | 0.54781 | 0.0 | 83.10 Neigh | 0.026828 | 0.026828 | 0.026828 | 0.0 | 4.07 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 3.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.13 Other | | 0.06293 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700337 -330.38213 -330.38213 -215.81433 149.73283 -216.89208 -580.28375 -330.38213 0 700400 -330.38496 -330.38496 -0.46587807 1.6280289 -4.5096494 1.4839863 -330.38496 0 700500 -330.38502 -330.38502 0.12266325 0.56766712 -0.14627691 -0.053400442 -330.38502 0 700600 -330.38502 -330.38502 0.007330524 0.084063557 -0.003003687 -0.059068298 -330.38502 0 700648 -330.38502 -330.38502 -0.033913372 -0.050040382 0.00097079112 -0.052670525 -330.38502 0 Loop time of 0.318883 on 1 procs for 311 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382134581 -330.385024255 -330.385024255 Force two-norm initial, final = 0.814538 9.14538e-05 Force max component initial, final = 0.718813 6.5256e-05 Final line search alpha, max atom move = 1 6.5256e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24021 | 0.24021 | 0.24021 | 0.0 | 75.33 Neigh | 0.044431 | 0.044431 | 0.044431 | 0.0 | 13.93 Comm | 0.0096273 | 0.0096273 | 0.0096273 | 0.0 | 3.02 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.10 Other | | 0.02421 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700648 -330.41832 -330.41832 -197.41749 158.74876 -229.96944 -521.0318 -330.41832 0 700700 -330.42075 -330.42075 -25.463888 -36.298449 -32.393587 -7.6996287 -330.42075 0 700800 -330.42083 -330.42083 -4.9373362 -1.9880269 -4.1820702 -8.6419115 -330.42083 0 700900 -330.42084 -330.42084 1.6531648 2.4277236 2.6447746 -0.113004 -330.42084 0 701000 -330.42084 -330.42084 0.27008217 1.601509 0.91093991 -1.7022024 -330.42084 0 701100 -330.42084 -330.42084 -0.088324718 -0.0066492078 0.084047461 -0.34237241 -330.42084 0 701200 -330.42084 -330.42084 -0.59309209 -0.50398881 -0.43772986 -0.83755759 -330.42084 0 701300 -330.42084 -330.42084 -0.33532182 -0.24959402 -0.42136733 -0.33500412 -330.42084 0 701398 -330.42084 -330.42084 -0.0082713006 -0.039502744 -0.013414941 0.028103784 -330.42084 0 Loop time of 0.640475 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418324593 -330.420840591 -330.420840591 Force two-norm initial, final = 0.754756 0.000102513 Force max component initial, final = 0.645301 4.88996e-05 Final line search alpha, max atom move = 1 4.88996e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50894 | 0.50894 | 0.50894 | 0.0 | 79.46 Neigh | 0.049923 | 0.049923 | 0.049923 | 0.0 | 7.79 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 3.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.13 Other | | 0.0594 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701398 -330.44067 -330.44067 -141.55196 162.91991 -225.29814 -362.27766 -330.44067 0 701400 -330.44082 -330.44082 -35.206749 -55.573034 -57.330689 7.2834747 -330.44082 0 701500 -330.44209 -330.44209 1.1441473 -4.311156 5.144685 2.5989128 -330.44209 0 701600 -330.44211 -330.44211 0.23720015 0.29868587 0.099007163 0.31390742 -330.44211 0 701700 -330.44211 -330.44211 0.33667878 0.68542027 0.40584658 -0.081230521 -330.44211 0 701800 -330.44211 -330.44211 -0.0050129602 -0.0043706393 -0.0051091692 -0.0055590721 -330.44211 0 701900 -330.44211 -330.44211 -1.8383363e-05 -0.0001594936 -0.00010768381 0.00021202732 -330.44211 0 702000 -330.44211 -330.44211 1.3092377e-08 8.104902e-10 4.0107496e-09 3.445589e-08 -330.44211 0 702088 -330.44211 -330.44211 2.0628504e-09 -1.2391836e-09 3.0288526e-09 4.398882e-09 -330.44211 0 Loop time of 0.575728 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 = -330.440671397 -330.442105794 -330.442105794 Force two-norm initial, final = 0.581032 8.70603e-12 Force max component initial, final = 0.448608 5.4478e-12 Final line search alpha, max atom move = 1 5.4478e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46256 | 0.46256 | 0.46256 | 0.0 | 80.34 Neigh | 0.039417 | 0.039417 | 0.039417 | 0.0 | 6.85 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 3.27 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05408 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702088 -330.44123 -330.44123 -34.420715 168.79288 -193.83115 -78.223873 -330.44123 0 702100 -330.44145 -330.44145 -11.556079 -0.72912902 -31.659942 -2.2791653 -330.44145 0 702200 -330.44149 -330.44149 -0.30024287 -0.38584939 -0.29284315 -0.22203605 -330.44149 0 702300 -330.44149 -330.44149 1.0220938 2.377935 0.50114012 0.18720623 -330.44149 0 702400 -330.44149 -330.44149 0.53673438 0.56555344 0.60271801 0.44193168 -330.44149 0 702500 -330.44149 -330.44149 -0.14819559 0.056785883 -0.13526256 -0.36611008 -330.44149 0 702600 -330.44149 -330.44149 -0.057801551 -0.090318604 -0.13088713 0.047801082 -330.44149 0 702700 -330.44149 -330.44149 -0.0010466411 0.0031855955 -0.0060037936 -0.00032172524 -330.44149 0 702800 -330.44149 -330.44149 1.971083e-05 -0.00017205997 -0.00019529175 0.00042648421 -330.44149 0 702895 -330.44149 -330.44149 -2.5120617e-07 -2.5118924e-07 -2.978553e-07 -2.0457396e-07 -330.44149 0 Loop time of 0.674596 on 1 procs for 807 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441227461 -330.441490244 -330.441490244 Force two-norm initial, final = 0.336431 5.83327e-10 Force max component initial, final = 0.239991 3.68866e-10 Final line search alpha, max atom move = 1 3.68866e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56335 | 0.56335 | 0.56335 | 0.0 | 83.51 Neigh | 0.013609 | 0.013609 | 0.013609 | 0.0 | 2.02 Comm | 0.034981 | 0.034981 | 0.034981 | 0.0 | 5.19 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.12 Other | | 0.06169 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 702895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702895 -330.41345 -330.41345 170.51389 226.31645 -142.5748 427.80001 -330.41345 0 702900 -330.41452 -330.41452 -158.1542 -370.30179 -328.42573 224.26492 -330.41452 0 703000 -330.41514 -330.41514 -6.2763674 23.521802 -23.91705 -18.433854 -330.41514 0 703100 -330.41516 -330.41516 1.1324916 1.698055 0.88115041 0.81826935 -330.41516 0 703200 -330.41516 -330.41516 -0.17247766 -1.2590042 0.17178626 0.56978491 -330.41516 0 703300 -330.41516 -330.41516 -0.0017041388 -0.08120724 -0.073006326 0.14910115 -330.41516 0 703392 -330.41516 -330.41516 0.0072549699 -0.012656051 0.01003662 0.024384341 -330.41516 0 Loop time of 0.473359 on 1 procs for 497 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413453066 -330.415159712 -330.415159712 Force two-norm initial, final = 0.644033 3.65056e-05 Force max component initial, final = 0.52966 3.01865e-05 Final line search alpha, max atom move = 1 3.01865e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36628 | 0.36628 | 0.36628 | 0.0 | 77.38 Neigh | 0.042532 | 0.042532 | 0.042532 | 0.0 | 8.99 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.11 Other | | 0.04987 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 76 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 : 703392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703392 -330.35628 -330.35628 369.86793 263.44614 -93.540333 939.69799 -330.35628 0 703400 -330.36085 -330.36085 166.42566 338.38471 90.307907 70.584358 -330.36085 0 703500 -330.3627 -330.3627 -22.684756 -20.787056 -27.976919 -19.290292 -330.3627 0 703600 -330.36274 -330.36274 -2.1873045 -0.99864948 -0.59926034 -4.9640037 -330.36274 0 703700 -330.36274 -330.36274 0.27853871 0.21191741 0.3460679 0.27763083 -330.36274 0 703800 -330.36274 -330.36274 0.0056653561 -0.0077707289 -0.009216386 0.033983183 -330.36274 0 703900 -330.36274 -330.36274 0.0010542984 0.00058334835 0.0012270279 0.0013525191 -330.36274 0 704000 -330.36274 -330.36274 1.638075e-06 2.1719097e-05 -7.7682732e-06 -9.0365994e-06 -330.36274 0 704100 -330.36274 -330.36274 3.0013208e-09 -1.1323866e-08 -6.8709214e-08 8.9037042e-08 -330.36274 0 704193 -330.36274 -330.36274 2.6269045e-09 1.4693428e-08 4.0495276e-09 -1.0862242e-08 -330.36274 0 Loop time of 0.732063 on 1 procs for 801 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356282736 -330.362742304 -330.362742304 Force two-norm initial, final = 1.25786 2.73765e-11 Force max component initial, final = 1.1636 1.81994e-11 Final line search alpha, max atom move = 1 1.81994e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59954 | 0.59954 | 0.59954 | 0.0 | 81.90 Neigh | 0.027621 | 0.027621 | 0.027621 | 0.0 | 3.77 Comm | 0.040231 | 0.040231 | 0.040231 | 0.0 | 5.50 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.11 Other | | 0.06369 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 64 Dangerous builds = 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 : 704193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704193 -330.27947 -330.27947 463.0631 217.67582 -45.452252 1216.9657 -330.27947 0 704200 -330.28661 -330.28661 -41.298787 38.430327 -21.061879 -141.26481 -330.28661 0 704300 -330.28958 -330.28958 -6.5873101 -10.740829 -4.5560702 -4.4650308 -330.28958 0 704400 -330.28961 -330.28961 -2.5269668 -1.3267697 -3.0342671 -3.2198636 -330.28961 0 704500 -330.28961 -330.28961 -0.50414537 -1.1754936 0.26649138 -0.60343388 -330.28961 0 704600 -330.28961 -330.28961 -0.16277382 -0.19223246 -0.20877086 -0.087318145 -330.28961 0 704700 -330.28961 -330.28961 -0.28889011 -0.19051445 -0.32756964 -0.34858625 -330.28961 0 704800 -330.28961 -330.28961 0.044637434 0.059035279 0.0043167106 0.070560311 -330.28961 0 704900 -330.28961 -330.28961 0.013637633 -0.053756538 -0.042497192 0.13716663 -330.28961 0 705000 -330.28961 -330.28961 -0.00357508 -0.002619113 -0.0048683129 -0.003237814 -330.28961 0 705100 -330.28961 -330.28961 -3.8797478e-06 -4.0511557e-06 -4.4220284e-06 -3.1660592e-06 -330.28961 0 705200 -330.28961 -330.28961 4.162007e-10 -6.9814777e-08 2.5090934e-08 4.5972445e-08 -330.28961 0 705272 -330.28961 -330.28961 -3.3348766e-09 -1.0727246e-08 1.2205052e-08 -1.1482436e-08 -330.28961 0 Loop time of 0.988656 on 1 procs for 1079 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279471386 -330.289606571 -330.289606571 Force two-norm initial, final = 1.5906 2.8711e-11 Force max component initial, final = 1.50733 1.5124e-11 Final line search alpha, max atom move = 1 1.5124e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81889 | 0.81889 | 0.81889 | 0.0 | 82.83 Neigh | 0.043374 | 0.043374 | 0.043374 | 0.0 | 4.39 Comm | 0.027714 | 0.027714 | 0.027714 | 0.0 | 2.80 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.11 Other | | 0.09741 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 82 Dangerous builds = 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 : 705272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705272 -330.19196 -330.19196 496.64366 147.91137 -4.911009 1346.9306 -330.19196 0 705300 -330.2033 -330.2033 -21.479702 39.769245 -87.055537 -17.152813 -330.2033 0 705400 -330.20389 -330.20389 -3.0821565 -2.1380639 -9.3850013 2.2765956 -330.20389 0 705500 -330.2039 -330.2039 -0.25740681 -0.25189555 0.0011791447 -0.52150403 -330.2039 0 705600 -330.2039 -330.2039 0.037222845 0.070147156 0.23192925 -0.19040787 -330.2039 0 705700 -330.2039 -330.2039 0.00012545422 -0.00010386916 0.0002875609 0.00019267092 -330.2039 0 705800 -330.2039 -330.2039 1.2464073e-08 1.6905034e-08 1.798e-08 2.5071832e-09 -330.2039 0 705822 -330.2039 -330.2039 3.1400973e-08 7.8397455e-09 5.4295393e-09 8.0933633e-08 -330.2039 0 Loop time of 0.532546 on 1 procs for 550 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 = -330.191964847 -330.203903141 -330.203903141 Force two-norm initial, final = 1.74367 1.15951e-10 Force max component initial, final = 1.66883 1.00249e-10 Final line search alpha, max atom move = 1 1.00249e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43784 | 0.43784 | 0.43784 | 0.0 | 82.22 Neigh | 0.037432 | 0.037432 | 0.037432 | 0.0 | 7.03 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.10 Other | | 0.04157 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705822 -330.10096 -330.10096 495.45317 78.911909 22.137977 1385.3096 -330.10096 0 705900 -330.11302 -330.11302 -7.9391113 -14.402302 -19.780734 10.365701 -330.11302 0 706000 -330.11317 -330.11317 -0.38412445 -0.21293059 0.20299069 -1.1424335 -330.11317 0 706100 -330.11317 -330.11317 -0.029862654 -0.57059356 0.099454491 0.38155111 -330.11317 0 706200 -330.11317 -330.11317 0.010534964 -0.13052586 0.0088330314 0.15329772 -330.11317 0 706265 -330.11317 -330.11317 0.020912451 0.018179534 0.029807455 0.014750363 -330.11317 0 Loop time of 0.418805 on 1 procs for 443 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.100955939 -330.113168585 -330.113168585 Force two-norm initial, final = 1.78557 4.70661e-05 Force max component initial, final = 1.71698 3.69575e-05 Final line search alpha, max atom move = 1 3.69575e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33721 | 0.33721 | 0.33721 | 0.0 | 80.52 Neigh | 0.033901 | 0.033901 | 0.033901 | 0.0 | 8.09 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.02 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.10 Other | | 0.03455 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706265 -330.01196 -330.01196 475.30556 25.811749 38.829944 1361.275 -330.01196 0 706300 -330.02302 -330.02302 34.839123 46.81343 54.73195 2.9719898 -330.02302 0 706400 -330.02337 -330.02337 -1.0172059 -0.6128013 -0.68446665 -1.7543496 -330.02337 0 706500 -330.02338 -330.02338 2.7148404 1.9386181 2.4052952 3.800608 -330.02338 0 706600 -330.02338 -330.02338 -0.74146077 0.63715056 -1.6174774 -1.2440555 -330.02338 0 706700 -330.02338 -330.02338 -0.074670807 -0.21511209 0.16539981 -0.17430014 -330.02338 0 706800 -330.02338 -330.02338 0.044668732 -0.030371442 0.20521877 -0.04084113 -330.02338 0 706900 -330.02338 -330.02338 -0.10614365 -0.10657988 -0.13895709 -0.072893994 -330.02338 0 707000 -330.02338 -330.02338 0.00018079121 0.00012068338 0.0016696036 -0.0012479134 -330.02338 0 707100 -330.02338 -330.02338 4.2997621e-05 -4.2739849e-05 0.00011428439 5.7448322e-05 -330.02338 0 707200 -330.02338 -330.02338 -2.0102543e-07 -2.6285009e-07 2.1525712e-08 -3.6175193e-07 -330.02338 0 707236 -330.02338 -330.02338 7.4832677e-10 2.8534003e-08 1.0424162e-08 -3.6713185e-08 -330.02338 0 Loop time of 0.919251 on 1 procs for 971 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011957623 -330.023382713 -330.023382713 Force two-norm initial, final = 1.75142 6.73702e-11 Force max component initial, final = 1.6878 4.55098e-11 Final line search alpha, max atom move = 1 4.55098e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78069 | 0.78069 | 0.78069 | 0.0 | 84.93 Neigh | 0.032894 | 0.032894 | 0.032894 | 0.0 | 3.58 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 2.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.12 Other | | 0.07874 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707236 -329.9291 -329.9291 445.42214 -3.7578624 49.975326 1290.049 -329.9291 0 707300 -329.93895 -329.93895 -10.313809 -8.2830541 -14.820999 -7.837374 -329.93895 0 707400 -329.93907 -329.93907 -1.7012668 -9.499056 -0.26527303 4.6605288 -329.93907 0 707500 -329.93907 -329.93907 -0.19830937 -0.14526461 -0.19264257 -0.25702094 -329.93907 0 707600 -329.93907 -329.93907 -0.11416885 -0.294217 0.080190277 -0.12847984 -329.93907 0 707700 -329.93907 -329.93907 -0.061104605 0.0096654136 -0.12754676 -0.065432463 -329.93907 0 707800 -329.93907 -329.93907 -0.013950914 -0.043965896 0.015615958 -0.013502803 -329.93907 0 707893 -329.93907 -329.93907 -0.011857694 0.035417918 -0.0078699178 -0.063121082 -329.93907 0 Loop time of 0.652993 on 1 procs for 657 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929095248 -329.939070085 -329.939070085 Force two-norm initial, final = 1.65873 9.1894e-05 Force max component initial, final = 1.60007 7.82766e-05 Final line search alpha, max atom move = 1 7.82766e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50757 | 0.50757 | 0.50757 | 0.0 | 77.73 Neigh | 0.039676 | 0.039676 | 0.039676 | 0.0 | 6.08 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.11 Other | | 0.08589 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707893 -329.92109 -329.92109 86.809165 31.528889 -36.614125 265.51273 -329.92109 0 707900 -329.92137 -329.92137 -12.725418 -9.510553 -1.4552854 -27.210416 -329.92137 0 708000 -329.92151 -329.92151 -3.7999176 -2.8902133 -2.8933415 -5.616198 -329.92151 0 708100 -329.92151 -329.92151 -0.11025553 -0.40148313 -0.28466493 0.35538148 -329.92151 0 708200 -329.92151 -329.92151 -0.080093653 0.10513845 -0.0022036115 -0.34321579 -329.92151 0 708300 -329.92151 -329.92151 0.019420704 0.001294694 -0.016935964 0.073903382 -329.92151 0 708400 -329.92151 -329.92151 -0.00068236878 -0.00072871485 -0.0004955191 -0.00082287238 -329.92151 0 708500 -329.92151 -329.92151 1.9869206e-07 3.7904787e-06 -2.3167007e-06 -8.7770183e-07 -329.92151 0 708600 -329.92151 -329.92151 1.8227409e-07 3.5758497e-07 -1.438836e-10 1.8938119e-07 -329.92151 0 708689 -329.92151 -329.92151 -3.8912825e-09 -2.7134669e-09 -2.3933385e-09 -6.5670421e-09 -329.92151 0 Loop time of 0.722373 on 1 procs for 796 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.921093706 -329.921510411 -329.921510411 Force two-norm initial, final = 0.34508 9.59134e-12 Force max component initial, final = 0.329437 8.14773e-12 Final line search alpha, max atom move = 1 8.14773e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61388 | 0.61388 | 0.61388 | 0.0 | 84.98 Neigh | 0.024201 | 0.024201 | 0.024201 | 0.0 | 3.35 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 2.83 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.11 Other | | 0.0629 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 708689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708689 -329.83718 -329.83718 407.73853 -16.337651 49.887422 1189.6658 -329.83718 0 708700 -329.84443 -329.84443 120.18741 68.26002 183.91208 108.39013 -329.84443 0 708800 -329.8454 -329.8454 0.046098531 1.5030562 1.9945842 -3.3593447 -329.8454 0 708900 -329.8454 -329.8454 0.2101726 -0.16055449 0.27513975 0.51593255 -329.8454 0 709000 -329.8454 -329.8454 -0.046805194 -0.056833224 -0.017766432 -0.065815927 -329.8454 0 709100 -329.8454 -329.8454 0.00042467127 0.00039813193 0.00062762703 0.00024825485 -329.8454 0 709200 -329.8454 -329.8454 4.4240274e-07 -3.6845288e-06 1.618385e-05 -1.1172113e-05 -329.8454 0 709300 -329.8454 -329.8454 -1.4827358e-08 -8.6331008e-09 -2.0130006e-08 -1.5718968e-08 -329.8454 0 709346 -329.8454 -329.8454 -8.6270056e-09 -9.9308054e-09 -4.2710827e-09 -1.1679129e-08 -329.8454 0 Loop time of 0.63517 on 1 procs for 657 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.837183992 -329.845404762 -329.845404762 Force two-norm initial, final = 1.52886 2.94718e-11 Force max component initial, final = 1.47619 1.44901e-11 Final line search alpha, max atom move = 1 1.44901e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51949 | 0.51949 | 0.51949 | 0.0 | 81.79 Neigh | 0.033349 | 0.033349 | 0.033349 | 0.0 | 5.25 Comm | 0.028023 | 0.028023 | 0.028023 | 0.0 | 4.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.11 Other | | 0.05346 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709346 -329.77311 -329.77311 345.90103 -41.936985 42.952833 1036.6872 -329.77311 0 709400 -329.77916 -329.77916 1.8129942 -16.857996 19.714342 2.5826367 -329.77916 0 709500 -329.77925 -329.77925 -3.4326677 -4.1471067 -3.1701695 -2.980727 -329.77925 0 709600 -329.77926 -329.77926 -0.47749263 -0.65635853 -0.4220427 -0.35407666 -329.77926 0 709700 -329.77926 -329.77926 0.18243195 0.17568159 0.14408874 0.22752553 -329.77926 0 709800 -329.77926 -329.77926 0.00110743 -0.08137599 -0.093962871 0.17866115 -329.77926 0 709900 -329.77926 -329.77926 -0.004020472 -0.0086435514 -0.0011486867 -0.0022691778 -329.77926 0 710000 -329.77926 -329.77926 0.0061367505 0.01157599 0.0047071924 0.0021270692 -329.77926 0 710100 -329.77926 -329.77926 9.029187e-05 -0.00025810615 0.00038141978 0.00014756198 -329.77926 0 710200 -329.77926 -329.77926 6.304526e-08 1.6665107e-08 3.9984027e-08 1.3248665e-07 -329.77926 0 710300 -329.77926 -329.77926 5.0453177e-09 3.4108962e-08 -1.5683213e-08 -3.289796e-09 -329.77926 0 710302 -329.77926 -329.77926 -2.4802473e-09 -7.7349768e-09 -1.0664568e-08 1.0958803e-08 -329.77926 0 Loop time of 0.851617 on 1 procs for 956 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773107362 -329.779256527 -329.779256527 Force two-norm initial, final = 1.33264 2.27827e-11 Force max component initial, final = 1.2868 1.36013e-11 Final line search alpha, max atom move = 1 1.36013e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71799 | 0.71799 | 0.71799 | 0.0 | 84.31 Neigh | 0.033407 | 0.033407 | 0.033407 | 0.0 | 3.92 Comm | 0.024112 | 0.024112 | 0.024112 | 0.0 | 2.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.13 Other | | 0.07485 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710302 -329.71887 -329.71887 279.32848 -60.364684 30.376365 867.97376 -329.71887 0 710400 -329.72313 -329.72313 -0.59909433 -1.0429494 -1.5449842 0.79065068 -329.72313 0 710500 -329.72315 -329.72315 0.97851825 -0.21938714 2.1895298 0.96541206 -329.72315 0 710600 -329.72315 -329.72315 0.45644435 0.023764572 1.676939 -0.33137055 -329.72315 0 710700 -329.72315 -329.72315 -0.020979941 0.2568251 0.0044571523 -0.32422208 -329.72315 0 710800 -329.72315 -329.72315 0.011192557 0.0097569513 0.0057004515 0.018120268 -329.72315 0 710900 -329.72315 -329.72315 -0.00044380775 0.0052551597 -0.00043788244 -0.0061487005 -329.72315 0 711000 -329.72315 -329.72315 -0.00014078404 1.0221373e-05 -0.0005204718 8.7898314e-05 -329.72315 0 711100 -329.72315 -329.72315 1.2981341e-08 6.3013122e-08 4.0997773e-08 -6.5066873e-08 -329.72315 0 711195 -329.72315 -329.72315 -7.0893977e-09 -2.5201566e-09 -1.1907122e-08 -6.8409146e-09 -329.72315 0 Loop time of 0.820361 on 1 procs for 893 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.718874977 -329.723151392 -329.723151392 Force two-norm initial, final = 1.11695 1.99598e-11 Force max component initial, final = 1.0777 1.47872e-11 Final line search alpha, max atom move = 1 1.47872e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65679 | 0.65679 | 0.65679 | 0.0 | 80.06 Neigh | 0.056975 | 0.056975 | 0.056975 | 0.0 | 6.95 Comm | 0.031897 | 0.031897 | 0.031897 | 0.0 | 3.89 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.11 Other | | 0.07362 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 85 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711195 -329.67428 -329.67428 216.49448 -62.480112 17.019425 694.94414 -329.67428 0 711200 -329.67606 -329.67606 -130.2411 -85.884697 -318.43212 13.593513 -329.67606 0 711300 -329.67702 -329.67702 -7.8897465 -6.0687133 -8.0701325 -9.5303938 -329.67702 0 711400 -329.67702 -329.67702 -0.36916081 -0.17709345 -0.71217716 -0.21821183 -329.67702 0 711500 -329.67702 -329.67702 -0.1316104 -0.25859749 -0.055533761 -0.080699961 -329.67702 0 711600 -329.67702 -329.67702 -0.0066383509 -0.01055063 -0.0070936735 -0.0022707495 -329.67702 0 711700 -329.67702 -329.67702 -0.011292957 -0.0092310091 -0.013986058 -0.010661804 -329.67702 0 711793 -329.67702 -329.67702 0.016514195 0.0079231002 0.014721089 0.026898396 -329.67702 0 Loop time of 0.613719 on 1 procs for 598 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 = -329.674281606 -329.677021448 -329.677021448 Force two-norm initial, final = 0.895341 3.96016e-05 Force max component initial, final = 0.863064 3.34029e-05 Final line search alpha, max atom move = 1 3.34029e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49794 | 0.49794 | 0.49794 | 0.0 | 81.14 Neigh | 0.045983 | 0.045983 | 0.045983 | 0.0 | 7.49 Comm | 0.017442 | 0.017442 | 0.017442 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.11 Other | | 0.05155 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711793 -329.63947 -329.63947 162.46414 -43.569094 6.1366492 524.82486 -329.63947 0 711800 -329.64054 -329.64054 -19.873482 -3.2987361 -4.339802 -51.981909 -329.64054 0 711900 -329.64105 -329.64105 3.2103468 2.062572 3.9327462 3.6357221 -329.64105 0 712000 -329.64105 -329.64105 -0.034582186 -0.25595385 -0.049910311 0.20211761 -329.64105 0 712100 -329.64105 -329.64105 -0.040273606 -0.032476286 -0.045252884 -0.043091649 -329.64105 0 712200 -329.64105 -329.64105 0.00094009431 0.0037870284 0.0018312962 -0.0027980416 -329.64105 0 712240 -329.64105 -329.64105 3.257423e-05 0.00048238739 0.00064117697 -0.0010258417 -329.64105 0 Loop time of 0.447584 on 1 procs for 447 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.639474971 -329.641049243 -329.641049243 Force two-norm initial, final = 0.67574 1.76842e-06 Force max component initial, final = 0.651911 1.27418e-06 Final line search alpha, max atom move = 1 1.27418e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34315 | 0.34315 | 0.34315 | 0.0 | 76.67 Neigh | 0.055766 | 0.055766 | 0.055766 | 0.0 | 12.46 Comm | 0.012446 | 0.012446 | 0.012446 | 0.0 | 2.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.03569 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 712240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712240 -329.61505 -329.61505 115.78232 -11.04674 -0.62183127 359.01554 -329.61505 0 712300 -329.61579 -329.61579 1.4229305 1.1867186 -4.7393471 7.8214201 -329.61579 0 712400 -329.6158 -329.6158 0.016406477 0.111324 -0.20670252 0.14459795 -329.6158 0 712500 -329.6158 -329.6158 0.22961943 0.36748093 0.035233467 0.2861439 -329.6158 0 712600 -329.6158 -329.6158 -0.63691676 -0.66624622 -0.54681535 -0.69768871 -329.6158 0 712700 -329.6158 -329.6158 -0.001099238 -0.0062652374 0.0019064493 0.0010610741 -329.6158 0 712793 -329.6158 -329.6158 2.6059374e-06 1.3727003e-05 -8.423259e-06 2.5140686e-06 -329.6158 0 Loop time of 0.440375 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.615046965 -329.615798473 -329.615798473 Force two-norm initial, final = 0.461152 7.41027e-08 Force max component initial, final = 0.446015 2.38992e-08 Final line search alpha, max atom move = 1 2.38992e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3612 | 0.3612 | 0.3612 | 0.0 | 82.02 Neigh | 0.022711 | 0.022711 | 0.022711 | 0.0 | 5.16 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 3.21 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.13 Other | | 0.04171 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 712793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712793 -329.6018 -329.6018 66.876582 10.716214 -2.7352241 192.64875 -329.6018 0 712800 -329.60196 -329.60196 -8.6304892 -4.4444138 -2.2126543 -19.234399 -329.60196 0 712900 -329.60203 -329.60203 1.5093459 0.96493017 3.2600678 0.30303982 -329.60203 0 713000 -329.60203 -329.60203 -0.2183711 0.16798361 -0.46339759 -0.35969931 -329.60203 0 713045 -329.60203 -329.60203 0.070311447 0.070097287 0.097238743 0.04359831 -329.60203 0 Loop time of 0.224483 on 1 procs for 252 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601802384 -329.60203252 -329.60203252 Force two-norm initial, final = 0.248161 0.000189343 Force max component initial, final = 0.239358 0.000120824 Final line search alpha, max atom move = 1 0.000120824 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18195 | 0.18195 | 0.18195 | 0.0 | 81.05 Neigh | 0.013044 | 0.013044 | 0.013044 | 0.0 | 5.81 Comm | 0.0073042 | 0.0073042 | 0.0073042 | 0.0 | 3.25 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.12 Other | | 0.02186 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 713045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713045 -329.60026 -329.60026 8.0635805 3.4546341 -1.4196518 22.155759 -329.60026 0 713100 -329.60028 -329.60028 -1.812803 -0.52828375 -2.6223981 -2.2877272 -329.60028 0 713200 -329.60028 -329.60028 -0.068177585 -0.096122429 -0.14966543 0.041255106 -329.60028 0 713300 -329.60028 -329.60028 -0.072261754 -0.15324495 -0.14162823 0.078087924 -329.60028 0 713400 -329.60028 -329.60028 0.010258156 0.01001225 0.011199007 0.0095632107 -329.60028 0 713423 -329.60028 -329.60028 0.054515257 0.076920037 0.056237357 0.030388377 -329.60028 0 Loop time of 0.277339 on 1 procs for 378 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600261041 -329.600277546 -329.600277546 Force two-norm initial, final = 0.0327726 0.000126123 Force max component initial, final = 0.0275293 9.5576e-05 Final line search alpha, max atom move = 1 9.5576e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23813 | 0.23813 | 0.23813 | 0.0 | 85.86 Neigh | 0.0039647 | 0.0039647 | 0.0039647 | 0.0 | 1.43 Comm | 0.0083711 | 0.0083711 | 0.0083711 | 0.0 | 3.02 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.12 Other | | 0.02647 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 713423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713423 -329.61047 -329.61047 -51.456406 -10.256684 0.42684614 -144.53938 -329.61047 0 713500 -329.61061 -329.61061 -0.10029545 0.93256304 -1.6987377 0.46528832 -329.61061 0 713600 -329.61061 -329.61061 -0.14599209 -0.84095086 0.40307643 -0.00010183909 -329.61061 0 713700 -329.61061 -329.61061 -0.15132122 0.68847368 -0.41783883 -0.72459852 -329.61061 0 713800 -329.61061 -329.61061 0.35323906 0.6224122 0.33037216 0.10693282 -329.61061 0 713900 -329.61061 -329.61061 0.00032750023 0.00013385298 -0.000161194 0.0010098417 -329.61061 0 714000 -329.61061 -329.61061 -5.8979444e-05 -4.9196224e-05 -5.6633302e-05 -7.1108806e-05 -329.61061 0 714100 -329.61061 -329.61061 1.1450202e-08 2.2861159e-08 5.6551333e-08 -4.5061885e-08 -329.61061 0 714177 -329.61061 -329.61061 -2.1553778e-08 2.0678763e-08 -5.3767023e-08 -3.1573074e-08 -329.61061 0 Loop time of 0.588554 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.610469894 -329.610606748 -329.610606748 Force two-norm initial, final = 0.186416 8.28294e-11 Force max component initial, final = 0.179596 6.68039e-11 Final line search alpha, max atom move = 1 6.68039e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5028 | 0.5028 | 0.5028 | 0.0 | 85.43 Neigh | 0.0094137 | 0.0094137 | 0.0094137 | 0.0 | 1.60 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 3.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.13 Other | | 0.05767 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 714177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714177 -329.63208 -329.63208 -98.742787 1.7663983 0.014686791 -298.00945 -329.63208 0 714200 -329.6326 -329.6326 6.2489098 -27.274649 20.072692 25.948686 -329.6326 0 714300 -329.63263 -329.63263 -0.49830633 -0.5264701 -0.44827045 -0.52017842 -329.63263 0 714400 -329.63263 -329.63263 0.16249916 0.7471195 0.10818898 -0.36781099 -329.63263 0 714500 -329.63263 -329.63263 0.055679858 -0.0059091932 0.16851723 0.0044315357 -329.63263 0 714600 -329.63263 -329.63263 -0.11816661 -0.10610224 -0.14583314 -0.10256444 -329.63263 0 714700 -329.63263 -329.63263 -0.00053689778 -0.002342409 -0.00011445598 0.00084617165 -329.63263 0 714770 -329.63263 -329.63263 -2.5845013e-05 -8.6999405e-06 -1.4143198e-05 -5.4691901e-05 -329.63263 0 Loop time of 0.500361 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632076986 -329.632632486 -329.632632486 Force two-norm initial, final = 0.3827 9.39111e-08 Force max component initial, final = 0.370271 6.79551e-08 Final line search alpha, max atom move = 1 6.79551e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41356 | 0.41356 | 0.41356 | 0.0 | 82.65 Neigh | 0.021596 | 0.021596 | 0.021596 | 0.0 | 4.32 Comm | 0.015769 | 0.015769 | 0.015769 | 0.0 | 3.15 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.13 Other | | 0.04869 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 714770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714770 -329.66441 -329.66441 -138.08716 31.993108 -4.5186265 -441.73595 -329.66441 0 714800 -329.66558 -329.66558 -1.6052525 -11.134185 -15.634806 21.953233 -329.66558 0 714900 -329.66565 -329.66565 -3.7872096 1.8426763 -11.10308 -2.101225 -329.66565 0 715000 -329.66565 -329.66565 -0.12050948 -0.0683354 -0.18329796 -0.10989506 -329.66565 0 715100 -329.66565 -329.66565 0.056677077 -0.22933434 0.30671702 0.092648555 -329.66565 0 715102 -329.66565 -329.66565 0.041807451 0.041737527 0.033664057 0.05002077 -329.66565 0 Loop time of 0.296158 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.664412489 -329.665649733 -329.665649733 Force two-norm initial, final = 0.568516 0.000113157 Force max component initial, final = 0.548798 6.21472e-05 Final line search alpha, max atom move = 1 6.21472e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22884 | 0.22884 | 0.22884 | 0.0 | 77.27 Neigh | 0.030449 | 0.030449 | 0.030449 | 0.0 | 10.28 Comm | 0.0099432 | 0.0099432 | 0.0099432 | 0.0 | 3.36 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.11 Other | | 0.02652 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715102 -329.7069 -329.7069 -181.561 53.503039 -13.208675 -584.97736 -329.7069 0 715200 -329.7091 -329.7091 0.71738989 4.7188995 -0.88866835 -1.6780615 -329.7091 0 715300 -329.70911 -329.70911 -0.46134748 -0.27234199 -0.84440991 -0.26729054 -329.70911 0 715400 -329.70911 -329.70911 -0.41868905 -0.12526827 -0.46074538 -0.67005348 -329.70911 0 715500 -329.70911 -329.70911 0.023236052 -0.14539347 0.025779793 0.18932184 -329.70911 0 715600 -329.70911 -329.70911 -0.01518358 -0.010612511 -0.018041881 -0.016896346 -329.70911 0 715700 -329.70911 -329.70911 3.1047581e-05 -3.5558849e-06 0.00015390893 -5.7210304e-05 -329.70911 0 715800 -329.70911 -329.70911 5.645331e-06 2.7836264e-05 -3.4121892e-05 2.3221621e-05 -329.70911 0 Loop time of 0.584461 on 1 procs for 698 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.706897995 -329.709111224 -329.709111224 Force two-norm initial, final = 0.75387 6.41531e-08 Force max component initial, final = 0.726662 4.23798e-08 Final line search alpha, max atom move = 1 4.23798e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 81.47 Neigh | 0.03396 | 0.03396 | 0.03396 | 0.0 | 5.81 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 3.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.12 Other | | 0.05478 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715800 -329.75945 -329.75945 -234.28662 53.471184 -24.756504 -731.57453 -329.75945 0 715900 -329.76296 -329.76296 -0.27561104 -1.9084338 -2.6886772 3.7702779 -329.76296 0 716000 -329.76298 -329.76298 -0.87610757 -0.58934538 -1.8941404 -0.14483691 -329.76298 0 716100 -329.76298 -329.76298 -0.36527975 0.45214582 -1.2339573 -0.31402774 -329.76298 0 716200 -329.76298 -329.76298 -0.0067477034 -0.0014078847 0.0085099438 -0.027345169 -329.76298 0 716300 -329.76298 -329.76298 0.00036716361 -0.0010118407 -0.00053611834 0.0026494499 -329.76298 0 716309 -329.76298 -329.76298 -0.0004721735 -0.010585062 0.0044599651 0.0047085768 -329.76298 0 Loop time of 0.434468 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.75944514 -329.762979258 -329.762979258 Force two-norm initial, final = 0.941322 1.58118e-05 Force max component initial, final = 0.908608 1.3142e-05 Final line search alpha, max atom move = 1 1.3142e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34686 | 0.34686 | 0.34686 | 0.0 | 79.83 Neigh | 0.033096 | 0.033096 | 0.033096 | 0.0 | 7.62 Comm | 0.014098 | 0.014098 | 0.014098 | 0.0 | 3.24 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.03977 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716309 -329.8225 -329.8225 -292.5529 35.722127 -36.530421 -876.85041 -329.8225 0 716400 -329.82765 -329.82765 22.31961 14.848299 32.060939 20.049593 -329.82765 0 716500 -329.8277 -329.8277 -1.7638315 -1.8795356 -0.91221779 -2.4997411 -329.8277 0 716600 -329.8277 -329.8277 -0.3638969 -0.13230107 -0.71560533 -0.24378432 -329.8277 0 716700 -329.8277 -329.8277 0.058986421 0.077616565 0.08980719 0.0095355071 -329.8277 0 716800 -329.8277 -329.8277 -0.029721339 -0.04247084 -0.037889386 -0.0088037915 -329.8277 0 716900 -329.8277 -329.8277 -0.0026398774 0.0027029653 0.050927888 -0.061550486 -329.8277 0 716989 -329.8277 -329.8277 -0.0012388763 -0.030848144 0.0041393597 0.022992156 -329.8277 0 Loop time of 0.587482 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822503674 -329.827696347 -329.827696347 Force two-norm initial, final = 1.12622 4.89481e-05 Force max component initial, final = 1.08879 3.82883e-05 Final line search alpha, max atom move = 1 3.82883e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48282 | 0.48282 | 0.48282 | 0.0 | 82.18 Neigh | 0.029093 | 0.029093 | 0.029093 | 0.0 | 4.95 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 3.16 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.13 Other | | 0.05614 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716989 -329.89668 -329.89668 -347.00332 10.669495 -44.675836 -1007.0036 -329.89668 0 717000 -329.9026 -329.9026 -186.51421 -475.21305 61.345222 -145.67481 -329.9026 0 717100 -329.90369 -329.90369 1.6881418 9.6907636 3.8250376 -8.4513759 -329.90369 0 717200 -329.90372 -329.90372 0.047201744 -0.82060586 4.1957531 -3.233542 -329.90372 0 717300 -329.90372 -329.90372 0.76438436 0.99404353 0.27666638 1.0224432 -329.90372 0 717400 -329.90372 -329.90372 -0.18180071 -0.17943684 -0.19693516 -0.16903014 -329.90372 0 717500 -329.90372 -329.90372 0.010022935 -0.0074379246 0.0018682674 0.035638461 -329.90372 0 717600 -329.90372 -329.90372 0.11043462 0.17444925 0.052562133 0.10429246 -329.90372 0 717700 -329.90372 -329.90372 -0.008110962 -0.0050196722 -0.010335479 -0.0089777352 -329.90372 0 717800 -329.90372 -329.90372 -0.0015734586 0.0025874323 -0.0040972521 -0.003210556 -329.90372 0 717900 -329.90372 -329.90372 -5.8803901e-07 -3.3054907e-06 -4.1319317e-06 5.6733054e-06 -329.90372 0 718000 -329.90372 -329.90372 -6.9975634e-09 -4.0294908e-08 -4.2047369e-08 6.1349587e-08 -329.90372 0 718019 -329.90372 -329.90372 1.5861232e-07 3.7762568e-07 4.2489565e-07 -3.2668438e-07 -329.90372 0 Loop time of 0.872532 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 = -329.896675062 -329.903715999 -329.903715999 Force two-norm initial, final = 1.29267 8.15444e-10 Force max component initial, final = 1.25005 5.27284e-10 Final line search alpha, max atom move = 1 5.27284e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71524 | 0.71524 | 0.71524 | 0.0 | 81.97 Neigh | 0.044537 | 0.044537 | 0.044537 | 0.0 | 5.10 Comm | 0.027871 | 0.027871 | 0.027871 | 0.0 | 3.19 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.12 Other | | 0.08362 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718019 -329.98175 -329.98175 -385.32054 -9.5931568 -44.610676 -1101.7578 -329.98175 0 718100 -329.99041 -329.99041 -18.803066 -26.01671 -17.315583 -13.076905 -329.99041 0 718200 -329.99051 -329.99051 -1.3772762 -1.3029775 -0.85698993 -1.9718611 -329.99051 0 718300 -329.99051 -329.99051 -1.2056337 -1.3092677 -1.1387033 -1.1689301 -329.99051 0 718400 -329.99051 -329.99051 0.10774281 0.14538978 0.078734358 0.099104282 -329.99051 0 718500 -329.99051 -329.99051 -0.016554455 -0.14775846 0.040440211 0.057654882 -329.99051 0 718600 -329.99051 -329.99051 -0.00044125258 -0.00071329748 -0.0029516584 0.0023411982 -329.99051 0 718700 -329.99051 -329.99051 -0.00016575482 -4.2700749e-05 -0.00015279254 -0.00030177115 -329.99051 0 718800 -329.99051 -329.99051 -2.1922633e-09 -2.3380775e-08 -1.4358613e-07 1.6039012e-07 -329.99051 0 718816 -329.99051 -329.99051 4.8463073e-08 5.6929184e-08 8.4365872e-08 4.0941627e-09 -329.99051 0 Loop time of 0.679999 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981751351 -329.990506896 -329.990506896 Force two-norm initial, final = 1.4152 1.50897e-10 Force max component initial, final = 1.36722 1.04658e-10 Final line search alpha, max atom move = 1 1.04658e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55833 | 0.55833 | 0.55833 | 0.0 | 82.11 Neigh | 0.034201 | 0.034201 | 0.034201 | 0.0 | 5.03 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 3.17 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.12 Other | | 0.06491 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718816 -330.07558 -330.07558 -402.96964 -25.13761 -35.018806 -1148.7525 -330.07558 0 718900 -330.08556 -330.08556 -15.724216 -8.8089288 -14.375113 -23.988607 -330.08556 0 719000 -330.08561 -330.08561 -3.0840618 -1.8343923 2.8269026 -10.244696 -330.08561 0 719100 -330.08561 -330.08561 -0.041629112 -0.099097404 0.024698631 -0.050488562 -330.08561 0 719200 -330.08561 -330.08561 0.029563359 0.081612834 0.019794357 -0.012717114 -330.08561 0 719300 -330.08561 -330.08561 0.00027225161 0.00012276367 0.00070400074 -1.000958e-05 -330.08561 0 719400 -330.08561 -330.08561 2.920433e-06 3.0587022e-06 3.1043339e-06 2.5982631e-06 -330.08561 0 719500 -330.08561 -330.08561 3.3102473e-08 3.5758561e-08 2.9345808e-08 3.4203051e-08 -330.08561 0 719583 -330.08561 -330.08561 8.8992756e-09 2.2301646e-09 5.4785088e-09 1.8989153e-08 -330.08561 0 Loop time of 0.637167 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075581654 -330.085606484 -330.085606484 Force two-norm initial, final = 1.47754 2.59274e-11 Force max component initial, final = 1.42502 2.35607e-11 Final line search alpha, max atom move = 1 2.35607e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51912 | 0.51912 | 0.51912 | 0.0 | 81.47 Neigh | 0.037821 | 0.037821 | 0.037821 | 0.0 | 5.94 Comm | 0.020282 | 0.020282 | 0.020282 | 0.0 | 3.18 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.05905 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719583 -330.17392 -330.17392 -405.7504 -49.694329 -18.751235 -1148.8056 -330.17392 0 719600 -330.18362 -330.18362 -39.554741 -258.56972 -54.843783 194.74928 -330.18362 0 719700 -330.18457 -330.18457 0.19505009 -6.3589386 11.61275 -4.6686607 -330.18457 0 719800 -330.1846 -330.1846 -0.37610023 -1.7752606 2.3113641 -1.6644041 -330.1846 0 719900 -330.1846 -330.1846 -0.26574519 0.47618051 0.54357342 -1.8169895 -330.1846 0 720000 -330.1846 -330.1846 -0.20588312 -0.26706207 -0.14989042 -0.20069686 -330.1846 0 720100 -330.1846 -330.1846 -0.2244839 -0.11917574 -0.39543259 -0.15884337 -330.1846 0 720200 -330.1846 -330.1846 -0.062400504 -0.061042749 -0.079750559 -0.046408204 -330.1846 0 720300 -330.1846 -330.1846 0.011275034 0.1754982 -0.10976655 -0.031906548 -330.1846 0 720323 -330.1846 -330.1846 0.015940483 0.013375162 0.016855763 0.017590524 -330.1846 0 Loop time of 0.639343 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173915603 -330.18460192 -330.18460192 Force two-norm initial, final = 1.4807 3.83713e-05 Force max component initial, final = 1.42458 2.18182e-05 Final line search alpha, max atom move = 1 2.18182e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5105 | 0.5105 | 0.5105 | 0.0 | 79.85 Neigh | 0.047775 | 0.047775 | 0.047775 | 0.0 | 7.47 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 3.28 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.12 Other | | 0.05917 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720323 -330.27096 -330.27096 -392.41574 -85.652981 5.6920001 -1097.2862 -330.27096 0 720400 -330.28138 -330.28138 -6.2122319 -23.405816 -0.37366494 5.1427849 -330.28138 0 720500 -330.28146 -330.28146 0.034717722 0.1174052 2.1780423 -2.1912943 -330.28146 0 720600 -330.28146 -330.28146 1.1779177 0.48566564 0.62338809 2.4246994 -330.28146 0 720700 -330.28146 -330.28146 0.013020612 -0.34704553 0.52871099 -0.14260363 -330.28146 0 720800 -330.28146 -330.28146 0.017616852 0.036124988 0.011306318 0.0054192497 -330.28146 0 720828 -330.28146 -330.28146 0.099281957 0.085853483 0.054405144 0.15758724 -330.28146 0 Loop time of 0.422913 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270962657 -330.281459935 -330.281459935 Force two-norm initial, final = 1.41925 0.000235049 Force max component initial, final = 1.36022 0.000195399 Final line search alpha, max atom move = 1 0.000195399 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33666 | 0.33666 | 0.33666 | 0.0 | 79.60 Neigh | 0.033462 | 0.033462 | 0.033462 | 0.0 | 7.91 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.03831 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720828 -330.35944 -330.35944 -352.80671 -123.66161 41.137119 -975.89564 -330.35944 0 720900 -330.36843 -330.36843 -8.4419052 -54.443542 15.277439 13.840388 -330.36843 0 721000 -330.36854 -330.36854 -0.57457017 -0.80549877 -0.11247065 -0.80574109 -330.36854 0 721100 -330.36854 -330.36854 -0.46181952 0.18779118 -1.641324 0.068074238 -330.36854 0 721200 -330.36854 -330.36854 0.046147642 0.19880835 0.063745852 -0.12411128 -330.36854 0 721300 -330.36854 -330.36854 0.30385909 0.27607447 0.36979806 0.26570475 -330.36854 0 721400 -330.36854 -330.36854 -0.028211602 -0.083958496 0.10037098 -0.10104729 -330.36854 0 721500 -330.36854 -330.36854 -0.026680941 -0.15392922 -0.053535058 0.12742146 -330.36854 0 721600 -330.36854 -330.36854 -0.020387578 -0.019339966 -0.0051658458 -0.036656923 -330.36854 0 721700 -330.36854 -330.36854 -0.00036078555 -0.0044378755 0.0029191303 0.00043638857 -330.36854 0 721800 -330.36854 -330.36854 -0.0012122079 -0.0011682414 -0.00050768403 -0.0019606983 -330.36854 0 721900 -330.36854 -330.36854 1.3905616e-07 -4.3664273e-06 -5.2997356e-06 1.0083331e-05 -330.36854 0 722000 -330.36854 -330.36854 1.7012964e-08 2.1176071e-08 1.603071e-08 1.3832112e-08 -330.36854 0 722026 -330.36854 -330.36854 3.4026448e-09 4.0149435e-09 2.1835896e-09 4.0094012e-09 -330.36854 0 Loop time of 0.998778 on 1 procs for 1198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359441079 -330.368538671 -330.368538671 Force two-norm initial, final = 1.27089 1.15141e-11 Force max component initial, final = 1.20934 4.9731e-12 Final line search alpha, max atom move = 1 4.9731e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82717 | 0.82717 | 0.82717 | 0.0 | 82.82 Neigh | 0.042887 | 0.042887 | 0.042887 | 0.0 | 4.29 Comm | 0.0312 | 0.0312 | 0.0312 | 0.0 | 3.12 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.13 Other | | 0.09576 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722026 -330.43102 -330.43102 -275.92781 -153.41736 83.617412 -757.98347 -330.43102 0 722100 -330.43716 -330.43716 -22.444114 -39.549841 -42.609703 14.827201 -330.43716 0 722200 -330.43728 -330.43728 0.048351997 -0.02638607 0.75872163 -0.58727957 -330.43728 0 722300 -330.43728 -330.43728 -1.381408 -1.1981417 -1.7626684 -1.1834138 -330.43728 0 722400 -330.43728 -330.43728 1.8058831 0.68191309 2.364483 2.3712534 -330.43728 0 722500 -330.43728 -330.43728 0.080179154 0.025058115 0.16644452 0.049034822 -330.43728 0 722600 -330.43728 -330.43728 -0.00067276497 -0.0005358541 -0.00063129683 -0.00085114397 -330.43728 0 722700 -330.43728 -330.43728 0.00017596521 0.00018390598 0.00014829847 0.00019569119 -330.43728 0 722730 -330.43728 -330.43728 5.4323054e-08 -6.8042461e-06 4.1982464e-06 2.7689689e-06 -330.43728 0 Loop time of 0.614897 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431018726 -330.437276392 -330.437276392 Force two-norm initial, final = 1.00434 1.11196e-08 Force max component initial, final = 0.939026 8.42681e-09 Final line search alpha, max atom move = 1 8.42681e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50241 | 0.50241 | 0.50241 | 0.0 | 81.71 Neigh | 0.032952 | 0.032952 | 0.032952 | 0.0 | 5.36 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 3.20 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.12 Other | | 0.059 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 82 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 : 722730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722730 -330.47836 -330.47836 -155.38941 -158.77203 126.95711 -434.35332 -330.47836 0 722800 -330.48082 -330.48082 -1.9968707 -3.094389 -1.2107867 -1.6854365 -330.48082 0 722900 -330.48084 -330.48084 -0.36851631 -1.6550811 -0.017314544 0.56684677 -330.48084 0 723000 -330.48084 -330.48084 -0.4377727 1.6548788 -2.4654821 -0.50271479 -330.48084 0 723100 -330.48084 -330.48084 0.45298637 0.6244742 0.82133011 -0.086845212 -330.48084 0 723200 -330.48084 -330.48084 -0.00031957035 0.090672372 -0.15472361 0.063092527 -330.48084 0 723300 -330.48084 -330.48084 -0.061821995 -0.011757405 -0.10261329 -0.071095289 -330.48084 0 723400 -330.48084 -330.48084 -0.00060336354 -0.0048412554 -0.010352408 0.013383572 -330.48084 0 723500 -330.48084 -330.48084 5.4101159e-08 2.8648736e-08 -2.1719126e-07 3.5084601e-07 -330.48084 0 723600 -330.48084 -330.48084 2.4258418e-08 9.6612988e-08 -6.3253179e-08 3.9415445e-08 -330.48084 0 723644 -330.48084 -330.48084 -1.3621669e-08 -1.0069089e-08 -1.4786925e-08 -1.6008994e-08 -330.48084 0 Loop time of 0.771927 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4783611 -330.480841967 -330.480841967 Force two-norm initial, final = 0.617635 3.50485e-11 Force max component initial, final = 0.537966 1.98313e-11 Final line search alpha, max atom move = 1 1.98313e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64552 | 0.64552 | 0.64552 | 0.0 | 83.62 Neigh | 0.026363 | 0.026363 | 0.026363 | 0.0 | 3.42 Comm | 0.023687 | 0.023687 | 0.023687 | 0.0 | 3.07 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.12 Other | | 0.07525 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723644 -330.49823 -330.49823 -33.678177 -155.88656 166.333 -111.48097 -330.49823 0 723700 -330.4985 -330.4985 0.79250998 1.0805763 0.15937422 1.1375794 -330.4985 0 723800 -330.49851 -330.49851 4.8091693 4.313039 5.7658005 4.3486683 -330.49851 0 723900 -330.49851 -330.49851 0.15871489 0.042934905 0.2785915 0.15461826 -330.49851 0 724000 -330.49851 -330.49851 0.14259609 -0.090244035 0.0080804825 0.50995183 -330.49851 0 724100 -330.49851 -330.49851 -0.098810719 0.0057614408 -0.16981825 -0.13237535 -330.49851 0 724200 -330.49851 -330.49851 5.6089396e-05 0.00014983814 -7.1805576e-05 9.0235619e-05 -330.49851 0 724203 -330.49851 -330.49851 0.00030030772 0.00035478781 0.00012101625 0.00042511908 -330.49851 0 Loop time of 0.439172 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.498232027 -330.498512432 -330.498512432 Force two-norm initial, final = 0.318769 7.02977e-07 Force max component initial, final = 0.205979 5.26477e-07 Final line search alpha, max atom move = 1 5.26477e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36273 | 0.36273 | 0.36273 | 0.0 | 82.59 Neigh | 0.021806 | 0.021806 | 0.021806 | 0.0 | 4.97 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 3.12 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.13 Other | | 0.04024 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 60 Dangerous builds = 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 : 724203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724203 -330.4926 -330.4926 72.935265 -170.3836 215.12543 174.06396 -330.4926 0 724300 -330.493 -330.493 -0.46451974 -2.9064889 0.79255523 0.72037439 -330.493 0 724400 -330.493 -330.493 0.43942346 -0.22712562 1.1300941 0.41530186 -330.493 0 724500 -330.493 -330.493 0.061797818 0.057925476 0.014959424 0.11250855 -330.493 0 724600 -330.493 -330.493 -0.079415457 -0.054986228 -0.10754979 -0.075710349 -330.493 0 724700 -330.493 -330.493 -0.0016036876 0.00075487465 0.0019007216 -0.007466659 -330.493 0 724800 -330.493 -330.493 -9.2969655e-05 -0.00020613573 -0.00019449879 0.00012172556 -330.493 0 724900 -330.493 -330.493 -3.5830612e-05 -0.00014904868 -0.00018834796 0.0002299048 -330.493 0 725000 -330.493 -330.493 3.2435996e-07 3.392264e-07 2.9783276e-07 3.3602074e-07 -330.493 0 725041 -330.493 -330.493 8.7348881e-09 6.266738e-09 5.8975378e-09 1.4040388e-08 -330.493 0 Loop time of 0.665005 on 1 procs for 838 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492599588 -330.492997208 -330.492997208 Force two-norm initial, final = 0.408591 3.26772e-11 Force max component initial, final = 0.266392 1.73856e-11 Final line search alpha, max atom move = 1 1.73856e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5641 | 0.5641 | 0.5641 | 0.0 | 84.83 Neigh | 0.014999 | 0.014999 | 0.014999 | 0.0 | 2.26 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 3.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.12 Other | | 0.06469 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 725041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725041 -330.46696 -330.46696 154.12211 -184.69359 246.89861 400.16132 -330.46696 0 725100 -330.46841 -330.46841 -8.8350714 -9.2201479 -6.0345088 -11.250557 -330.46841 0 725200 -330.46843 -330.46843 0.085887927 -3.0685746 0.62676667 2.6994717 -330.46843 0 725300 -330.46843 -330.46843 0.081543234 0.10453388 0.1359639 0.0041319262 -330.46843 0 725400 -330.46843 -330.46843 0.030111942 0.043666609 0.048752397 -0.0020831811 -330.46843 0 725500 -330.46843 -330.46843 0.038622849 0.0322541 0.040754782 0.042859663 -330.46843 0 725600 -330.46843 -330.46843 0.0019954007 -0.00061348506 0.0018211138 0.0047785733 -330.46843 0 725700 -330.46843 -330.46843 2.4865953e-05 -0.00036954559 -6.8689129e-05 0.00051283258 -330.46843 0 725768 -330.46843 -330.46843 0.00057289444 0.00049650692 0.00064830038 0.00057387601 -330.46843 0 Loop time of 0.627289 on 1 procs for 727 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.466960346 -330.468432263 -330.468432263 Force two-norm initial, final = 0.643525 1.23944e-06 Force max component initial, final = 0.495552 8.02753e-07 Final line search alpha, max atom move = 1 8.02753e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52004 | 0.52004 | 0.52004 | 0.0 | 82.90 Neigh | 0.026031 | 0.026031 | 0.026031 | 0.0 | 4.15 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.11 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.12 Other | | 0.06074 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725768 -330.42914 -330.42914 185.96336 -192.06624 245.1992 504.75711 -330.42914 0 725800 -330.43125 -330.43125 -9.6253951 -10.616135 -39.915552 21.655502 -330.43125 0 725900 -330.43131 -330.43131 -0.96192711 1.9322585 -1.8721507 -2.9458891 -330.43131 0 726000 -330.43131 -330.43131 -0.13744221 -0.11558534 -0.17480181 -0.12193947 -330.43131 0 726100 -330.43131 -330.43131 0.15294773 0.19875871 0.086637545 0.17344695 -330.43131 0 726119 -330.43131 -330.43131 0.009957266 0.0054822053 0.0088144574 0.015575135 -330.43131 0 Loop time of 0.320391 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429140608 -330.431307822 -330.431307822 Force two-norm initial, final = 0.758612 6.33225e-05 Force max component initial, final = 0.625148 1.92872e-05 Final line search alpha, max atom move = 1 1.92872e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25139 | 0.25139 | 0.25139 | 0.0 | 78.46 Neigh | 0.028347 | 0.028347 | 0.028347 | 0.0 | 8.85 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 3.30 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.12 Other | | 0.02964 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 65 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 : 726119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726119 -330.38588 -330.38588 189.08095 -183.28373 223.75279 526.77381 -330.38588 0 726200 -330.38811 -330.38811 15.706194 36.203281 5.4204744 5.4948262 -330.38811 0 726300 -330.38814 -330.38814 1.0141718 1.5201418 1.4735843 0.048789367 -330.38814 0 726400 -330.38814 -330.38814 0.61379047 1.2526223 0.58858927 0.00015988097 -330.38814 0 726500 -330.38814 -330.38814 0.061223584 0.076039951 0.096100228 0.011530572 -330.38814 0 726600 -330.38814 -330.38814 0.044385507 0.182871 -0.0314926 -0.018221874 -330.38814 0 726700 -330.38814 -330.38814 0.0043934378 0.0095202641 0.019512904 -0.015852855 -330.38814 0 726800 -330.38814 -330.38814 0.0012585437 -0.0051131858 0.0040316669 0.0048571501 -330.38814 0 726900 -330.38814 -330.38814 -4.3061667e-07 1.7788949e-05 -1.8507178e-05 -5.7362119e-07 -330.38814 0 727000 -330.38814 -330.38814 1.1120805e-07 3.5377218e-07 -2.592958e-07 2.3914776e-07 -330.38814 0 727064 -330.38814 -330.38814 -1.0434106e-08 -8.2578165e-09 -1.5970146e-08 -7.0743556e-09 -330.38814 0 Loop time of 0.788263 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 = -330.385876148 -330.388139979 -330.388139979 Force two-norm initial, final = 0.769953 2.76266e-11 Force max component initial, final = 0.652496 1.97813e-11 Final line search alpha, max atom move = 1 1.97813e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66207 | 0.66207 | 0.66207 | 0.0 | 83.99 Neigh | 0.024237 | 0.024237 | 0.024237 | 0.0 | 3.07 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 3.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.13 Other | | 0.07654 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727064 -330.34251 -330.34251 177.53011 -152.67706 191.92388 493.3435 -330.34251 0 727100 -330.34436 -330.34436 53.60572 58.083294 69.368483 33.365382 -330.34436 0 727200 -330.34445 -330.34445 1.8566577 1.6753159 3.3050465 0.58961066 -330.34445 0 727300 -330.34445 -330.34445 0.10150909 0.18204274 0.10157458 0.02090995 -330.34445 0 727400 -330.34445 -330.34445 0.40332937 0.21217246 0.28831558 0.70950006 -330.34445 0 727500 -330.34445 -330.34445 0.0011868767 0.0019949631 0.0073291483 -0.0057634812 -330.34445 0 727600 -330.34445 -330.34445 -0.0037311692 -0.0021085332 -0.0049206111 -0.0041643634 -330.34445 0 727686 -330.34445 -330.34445 -3.7477589e-05 3.8436733e-05 -4.1798461e-06 -0.00014668965 -330.34445 0 Loop time of 0.502963 on 1 procs for 622 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 = -330.342510256 -330.344449356 -330.344449356 Force two-norm initial, final = 0.706784 1.90712e-07 Force max component initial, final = 0.611162 1.81699e-07 Final line search alpha, max atom move = 1 1.81699e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41478 | 0.41478 | 0.41478 | 0.0 | 82.47 Neigh | 0.024651 | 0.024651 | 0.024651 | 0.0 | 4.90 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 3.16 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.12 Other | | 0.04695 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 56 Dangerous builds = 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 : 727686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727686 -330.30333 -330.30333 160.01822 -98.042287 155.20476 422.8922 -330.30333 0 727700 -330.30459 -330.30459 -4.6431551 -0.60992613 -1.1756253 -12.143914 -330.30459 0 727800 -330.30474 -330.30474 1.6780612 1.7695681 1.7384422 1.5261732 -330.30474 0 727900 -330.30474 -330.30474 0.15313983 -0.098897402 -0.45504643 1.0133633 -330.30474 0 728000 -330.30474 -330.30474 0.020856796 -0.26001754 0.5591233 -0.23653537 -330.30474 0 728100 -330.30474 -330.30474 -0.00026198892 -0.0028169867 -0.00042363974 0.0024546597 -330.30474 0 728200 -330.30474 -330.30474 -1.0985879e-05 -2.0376426e-05 5.0029453e-06 -1.7584157e-05 -330.30474 0 728300 -330.30474 -330.30474 -7.7940944e-07 -8.1486257e-07 -6.4298741e-07 -8.8037833e-07 -330.30474 0 728345 -330.30474 -330.30474 1.2228637e-08 8.5614772e-08 -9.3953777e-08 4.5024917e-08 -330.30474 0 Loop time of 0.595711 on 1 procs for 659 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 = -330.303329047 -330.304742826 -330.304742826 Force two-norm initial, final = 0.592528 1.8736e-10 Force max component initial, final = 0.523948 1.16412e-10 Final line search alpha, max atom move = 1 1.16412e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4799 | 0.4799 | 0.4799 | 0.0 | 80.56 Neigh | 0.022155 | 0.022155 | 0.022155 | 0.0 | 3.72 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 2.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.07514 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728345 -330.27174 -330.27174 136.08845 -33.23741 115.08512 326.41762 -330.27174 0 728400 -330.27258 -330.27258 -5.4749768 -9.9098949 -18.146232 11.631197 -330.27258 0 728500 -330.27259 -330.27259 -0.2228588 -0.17740494 -0.086755795 -0.40441566 -330.27259 0 728600 -330.27259 -330.27259 -0.16453991 -0.0014263667 -0.27419624 -0.21799714 -330.27259 0 728700 -330.27259 -330.27259 0.00028870403 0.0050276969 0.0078191728 -0.011980758 -330.27259 0 728800 -330.27259 -330.27259 -0.0001039897 0.00063873109 -0.00016670877 -0.00078399143 -330.27259 0 728900 -330.27259 -330.27259 4.0115682e-05 -0.00016426628 -1.0960258e-05 0.00029557358 -330.27259 0 729000 -330.27259 -330.27259 -5.100864e-06 -2.1203757e-06 -4.9840803e-06 -8.1981362e-06 -330.27259 0 729100 -330.27259 -330.27259 -3.301106e-06 -2.7638974e-06 -3.5753752e-06 -3.5640455e-06 -330.27259 0 729147 -330.27259 -330.27259 1.6598337e-08 1.8050557e-09 -6.3534861e-10 4.8625303e-08 -330.27259 0 Loop time of 0.640915 on 1 procs for 802 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 = -330.271740693 -330.272593661 -330.272593661 Force two-norm initial, final = 0.447988 7.95538e-11 Force max component initial, final = 0.404465 6.02493e-11 Final line search alpha, max atom move = 1 6.02493e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54205 | 0.54205 | 0.54205 | 0.0 | 84.57 Neigh | 0.019847 | 0.019847 | 0.019847 | 0.0 | 3.10 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 2.97 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.12 Other | | 0.05906 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 729147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729147 -330.25009 -330.25009 96.397245 10.230308 70.931113 208.03031 -330.25009 0 729200 -330.25045 -330.25045 -1.910725 -2.691735 -3.5535309 0.51309082 -330.25045 0 729300 -330.25045 -330.25045 0.21539886 0.21583649 0.43142133 -0.0010612441 -330.25045 0 729400 -330.25045 -330.25045 0.27175861 0.2377008 0.53223983 0.045335189 -330.25045 0 729500 -330.25045 -330.25045 0.60032029 0.84989811 1.583817 -0.6327542 -330.25045 0 729600 -330.25045 -330.25045 0.010543716 0.022397959 -0.01880193 0.028035119 -330.25045 0 729604 -330.25045 -330.25045 0.001981781 0.0062969052 0.0044584335 -0.0048099957 -330.25045 0 Loop time of 0.460305 on 1 procs for 457 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 = -330.250086049 -330.250452795 -330.250452795 Force two-norm initial, final = 0.284349 1.22883e-05 Force max component initial, final = 0.257797 7.80392e-06 Final line search alpha, max atom move = 1 7.80392e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37885 | 0.37885 | 0.37885 | 0.0 | 82.30 Neigh | 0.013359 | 0.013359 | 0.013359 | 0.0 | 2.90 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 2.39 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.10 Other | | 0.05655 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 729604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729604 -330.23948 -330.23948 35.417147 10.510496 23.394752 72.346193 -330.23948 0 729700 -330.23955 -330.23955 -1.0518097 -1.2733029 -0.93676945 -0.94535681 -330.23955 0 729800 -330.23955 -330.23955 -0.0034394091 -0.27217191 0.19196923 0.069884448 -330.23955 0 729900 -330.23955 -330.23955 0.0035205154 0.03516596 0.14632178 -0.1709262 -330.23955 0 729985 -330.23955 -330.23955 -0.0068755959 0.0033073917 -0.010900539 -0.01303364 -330.23955 0 Loop time of 0.326152 on 1 procs for 381 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 = -330.239483184 -330.23954645 -330.23954645 Force two-norm initial, final = 0.101022 4.50484e-05 Force max component initial, final = 0.0896603 1.61529e-05 Final line search alpha, max atom move = 1 1.61529e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27341 | 0.27341 | 0.27341 | 0.0 | 83.83 Neigh | 0.0049653 | 0.0049653 | 0.0049653 | 0.0 | 1.52 Comm | 0.0080235 | 0.0080235 | 0.0080235 | 0.0 | 2.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.09 Other | | 0.03941 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 729985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729985 -330.24021 -330.24021 -37.396177 -17.393812 -25.055621 -69.739099 -330.24021 0 730000 -330.24024 -330.24024 0.21301528 -3.0973613 3.7575416 -0.021134511 -330.24024 0 730100 -330.24025 -330.24025 -1.0700422 -1.0295684 -0.014102778 -2.1664555 -330.24025 0 730200 -330.24025 -330.24025 -0.092998772 -0.077787852 -0.15324976 -0.047958704 -330.24025 0 730300 -330.24025 -330.24025 -0.018292477 0.016514772 -0.033842803 -0.0375494 -330.24025 0 730400 -330.24025 -330.24025 -0.0084702826 -0.011201 -0.0059830889 -0.0082267588 -330.24025 0 730500 -330.24025 -330.24025 9.1800311e-09 4.0179407e-07 -2.8283965e-07 -9.1414328e-08 -330.24025 0 730600 -330.24025 -330.24025 3.8680626e-08 6.5913556e-08 2.781666e-08 2.2311663e-08 -330.24025 0 730645 -330.24025 -330.24025 -1.3212933e-09 -1.7390934e-09 -1.7516351e-09 -4.7315144e-10 -330.24025 0 Loop time of 0.516309 on 1 procs for 660 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.240207247 -330.240247646 -330.240247646 Force two-norm initial, final = 0.0975114 5.5207e-12 Force max component initial, final = 0.0864317 2.17082e-12 Final line search alpha, max atom move = 1 2.17082e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45026 | 0.45026 | 0.45026 | 0.0 | 87.21 Neigh | 0.0063303 | 0.0063303 | 0.0063303 | 0.0 | 1.23 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 2.75 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.0448 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 16 Dangerous builds = 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 : 730645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730645 -330.25216 -330.25216 -101.43795 -29.726262 -71.283153 -203.30443 -330.25216 0 730700 -330.25246 -330.25246 2.7566346 3.2825236 3.5465581 1.4408219 -330.25246 0 730800 -330.25246 -330.25246 0.42178097 0.37645598 0.40277924 0.48610769 -330.25246 0 730900 -330.25246 -330.25246 0.4186522 0.31967921 0.55604099 0.3802364 -330.25246 0 731000 -330.25246 -330.25246 0.047589212 0.023218223 0.083792833 0.035756581 -330.25246 0 731100 -330.25246 -330.25246 -0.0042465536 -0.03431091 0.072900811 -0.051329562 -330.25246 0 731181 -330.25246 -330.25246 -0.0008534008 0.024398506 -0.01358331 -0.013375399 -330.25246 0 Loop time of 0.415605 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.25215655 -330.252464399 -330.252464399 Force two-norm initial, final = 0.278331 4.31098e-05 Force max component initial, final = 0.251959 3.02352e-05 Final line search alpha, max atom move = 1 3.02352e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34763 | 0.34763 | 0.34763 | 0.0 | 83.64 Neigh | 0.015189 | 0.015189 | 0.015189 | 0.0 | 3.65 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.03935 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 731181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731181 -330.27467 -330.27467 -144.41043 -1.111024 -113.10594 -319.01432 -330.27467 0 731200 -330.27535 -330.27535 48.137901 3.9452124 65.480044 74.988446 -330.27535 0 731300 -330.27545 -330.27545 -8.5120811 -6.3362274 -11.965937 -7.2340792 -330.27545 0 731400 -330.27545 -330.27545 -0.46818072 -0.43238285 -0.01369488 -0.95846443 -330.27545 0 731500 -330.27545 -330.27545 -0.0092667031 0.0060848483 -0.064996956 0.031111998 -330.27545 0 731600 -330.27545 -330.27545 -1.809773e-06 3.9624907e-05 -0.00016498033 0.00011992611 -330.27545 0 731659 -330.27545 -330.27545 3.2490167e-09 -5.2250438e-08 1.0419084e-07 -4.219335e-08 -330.27545 0 Loop time of 0.368713 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274667188 -330.275446456 -330.275446456 Force two-norm initial, final = 0.433652 3.92587e-10 Force max component initial, final = 0.395327 1.291e-10 Final line search alpha, max atom move = 1 1.291e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29927 | 0.29927 | 0.29927 | 0.0 | 81.17 Neigh | 0.023956 | 0.023956 | 0.023956 | 0.0 | 6.50 Comm | 0.011754 | 0.011754 | 0.011754 | 0.0 | 3.19 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03322 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731659 -330.30605 -330.30605 -170.2431 55.056441 -150.05974 -415.72598 -330.30605 0 731700 -330.30733 -330.30733 13.889451 23.166366 15.991142 2.5108461 -330.30733 0 731800 -330.3074 -330.3074 -0.98195175 -4.0882611 7.6458821 -6.5034762 -330.3074 0 731900 -330.30741 -330.30741 1.1052518 1.5409553 0.82579393 0.94900602 -330.30741 0 732000 -330.30741 -330.30741 0.91946483 0.71057169 0.79039841 1.2574244 -330.30741 0 732100 -330.30741 -330.30741 0.0045681649 0.0061910757 -0.0082233323 0.015736751 -330.30741 0 732138 -330.30741 -330.30741 0.012659739 0.0054932299 0.019895474 0.012590513 -330.30741 0 Loop time of 0.366522 on 1 procs for 479 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306050224 -330.307410055 -330.307410055 Force two-norm initial, final = 0.570196 3.06784e-05 Force max component initial, final = 0.515112 2.46494e-05 Final line search alpha, max atom move = 1 2.46494e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29263 | 0.29263 | 0.29263 | 0.0 | 79.84 Neigh | 0.029091 | 0.029091 | 0.029091 | 0.0 | 7.94 Comm | 0.01207 | 0.01207 | 0.01207 | 0.0 | 3.29 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.12 Other | | 0.03221 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732138 -330.34362 -330.34362 -189.26021 108.77151 -183.45218 -493.09995 -330.34362 0 732200 -330.34553 -330.34553 12.305386 -8.2738632 19.121601 26.068419 -330.34553 0 732300 -330.34558 -330.34558 3.0657953 6.6838371 2.8077729 -0.29422407 -330.34558 0 732400 -330.34558 -330.34558 0.56002447 0.15980601 1.1026669 0.41760051 -330.34558 0 732500 -330.34558 -330.34558 -0.442838 -1.0057688 1.5383314 -1.8610766 -330.34558 0 732600 -330.34558 -330.34558 -0.33467474 -0.24737261 -0.55136471 -0.20528692 -330.34558 0 732700 -330.34558 -330.34558 -0.43637317 -0.97654778 -0.92716975 0.59459803 -330.34558 0 732800 -330.34558 -330.34558 -0.097668248 -0.1575969 0.01360999 -0.14901784 -330.34558 0 732900 -330.34558 -330.34558 -0.0021187705 -0.0031018143 -0.0032986285 4.4131296e-05 -330.34558 0 733000 -330.34558 -330.34558 0.0006079296 0.00080396479 0.00038524074 0.00063458326 -330.34558 0 733100 -330.34558 -330.34558 -5.0527481e-06 -7.2948131e-06 -2.35298e-06 -5.5104513e-06 -330.34558 0 733122 -330.34558 -330.34558 4.8127488e-09 -4.43623e-08 -4.1017058e-08 9.9817604e-08 -330.34558 0 Loop time of 0.770252 on 1 procs for 984 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343616372 -330.345581102 -330.345581102 Force two-norm initial, final = 0.68666 2.709e-10 Force max component initial, final = 0.610899 1.23679e-10 Final line search alpha, max atom move = 1 1.23679e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63878 | 0.63878 | 0.63878 | 0.0 | 82.93 Neigh | 0.034216 | 0.034216 | 0.034216 | 0.0 | 4.44 Comm | 0.023904 | 0.023904 | 0.023904 | 0.0 | 3.10 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.07225 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733122 -330.38389 -330.38389 -203.57568 143.39854 -213.59241 -540.53318 -330.38389 0 733200 -330.38629 -330.38629 -11.068768 -5.4073298 -14.870562 -12.928411 -330.38629 0 733300 -330.38633 -330.38633 -0.81904977 0.039850197 -1.6805302 -0.81646929 -330.38633 0 733400 -330.38633 -330.38633 -0.42122684 -1.1708766 0.78940315 -0.8822071 -330.38633 0 733500 -330.38633 -330.38633 -0.054935621 0.052758626 -0.097345191 -0.1202203 -330.38633 0 733600 -330.38633 -330.38633 -0.034273631 -0.062537644 -0.021319191 -0.018964058 -330.38633 0 733700 -330.38633 -330.38633 -0.074726202 0.087123428 -0.067781411 -0.24352062 -330.38633 0 733800 -330.38633 -330.38633 -0.016521164 -0.021699101 -0.043241139 0.015376747 -330.38633 0 733806 -330.38633 -330.38633 -0.0085997216 -0.00012944713 -0.01502549 -0.010644228 -330.38633 0 Loop time of 0.503061 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383888969 -330.38632994 -330.38632994 Force two-norm initial, final = 0.763971 3.68974e-05 Force max component initial, final = 0.669561 1.86111e-05 Final line search alpha, max atom move = 1 1.86111e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41993 | 0.41993 | 0.41993 | 0.0 | 83.47 Neigh | 0.020268 | 0.020268 | 0.020268 | 0.0 | 4.03 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 3.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.13 Other | | 0.04655 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733806 -330.42231 -330.42231 -202.86265 162.89122 -237.12355 -534.35562 -330.42231 0 733900 -330.42478 -330.42478 -9.624552 -4.7290477 -23.244044 -0.90056405 -330.42478 0 734000 -330.42483 -330.42483 -7.3984115 -9.7318915 -5.4214033 -7.0419396 -330.42483 0 734100 -330.42483 -330.42483 0.10270225 -0.10310581 -0.068104026 0.47931659 -330.42483 0 734200 -330.42483 -330.42483 0.11152275 0.043063257 0.12811697 0.16338802 -330.42483 0 734300 -330.42483 -330.42483 -0.0010842933 -0.011889953 0.0032467192 0.0053903544 -330.42483 0 734360 -330.42483 -330.42483 -6.2659819e-05 -0.00018052572 -0.00039100848 0.00038355474 -330.42483 0 Loop time of 0.466957 on 1 procs for 554 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 = -330.422309404 -330.42482795 -330.42482795 Force two-norm initial, final = 0.773422 7.83802e-07 Force max component initial, final = 0.661798 4.84254e-07 Final line search alpha, max atom move = 1 4.84254e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35799 | 0.35799 | 0.35799 | 0.0 | 76.66 Neigh | 0.051213 | 0.051213 | 0.051213 | 0.0 | 10.97 Comm | 0.015997 | 0.015997 | 0.015997 | 0.0 | 3.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.11 Other | | 0.04113 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734360 -330.45258 -330.45258 -172.34999 175.47557 -247.43769 -445.08785 -330.45258 0 734400 -330.45438 -330.45438 -63.959324 -52.95005 -50.821778 -88.106145 -330.45438 0 734500 -330.45452 -330.45452 3.2359908 -2.0343759 5.3808859 6.3614624 -330.45452 0 734600 -330.45452 -330.45452 0.056383262 0.034310274 0.35286747 -0.21802795 -330.45452 0 734700 -330.45452 -330.45452 0.00023839686 0.022725788 -0.014577031 -0.0074335666 -330.45452 0 734800 -330.45452 -330.45452 -0.00031258476 -0.00027076594 -0.00034203262 -0.0003249557 -330.45452 0 734900 -330.45452 -330.45452 8.9408375e-06 1.1233409e-05 8.979379e-06 6.6097244e-06 -330.45452 0 735000 -330.45452 -330.45452 -2.6126732e-10 2.6902241e-09 1.1843422e-08 -1.5317448e-08 -330.45452 0 735013 -330.45452 -330.45452 4.0614523e-08 3.7467928e-08 4.8681817e-08 3.5693825e-08 -330.45452 0 Loop time of 0.52493 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452581397 -330.454521551 -330.454521551 Force two-norm initial, final = 0.684895 9.47415e-11 Force max component initial, final = 0.551146 6.02853e-11 Final line search alpha, max atom move = 1 6.02853e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41888 | 0.41888 | 0.41888 | 0.0 | 79.80 Neigh | 0.040551 | 0.040551 | 0.040551 | 0.0 | 7.73 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 3.29 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.11 Other | | 0.04755 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735013 -330.46681 -330.46681 -98.195911 185.36119 -235.32476 -244.62417 -330.46681 0 735100 -330.46758 -330.46758 14.258971 34.702478 -7.4172945 15.49173 -330.46758 0 735200 -330.4676 -330.4676 1.1363993 0.40633981 1.185076 1.8177822 -330.4676 0 735300 -330.4676 -330.4676 -0.30159796 -0.50180609 -0.50073463 0.097746836 -330.4676 0 735400 -330.4676 -330.4676 -1.0362766 -0.69742026 -1.6868097 -0.72459992 -330.4676 0 735500 -330.4676 -330.4676 0.28636019 0.071387487 0.5308649 0.25682817 -330.4676 0 735600 -330.4676 -330.4676 0.037449754 -0.021406446 0.10497586 0.028779852 -330.4676 0 735700 -330.4676 -330.4676 0.0017280802 0.0076325637 -0.010217693 0.0077693701 -330.4676 0 735800 -330.4676 -330.4676 -2.8078567e-05 -4.4179224e-06 -4.8867417e-05 -3.0950361e-05 -330.4676 0 735900 -330.4676 -330.4676 -9.9965593e-09 -9.7987537e-09 -1.2048002e-08 -8.1429222e-09 -330.4676 0 735971 -330.4676 -330.4676 -4.8567229e-12 2.4015696e-10 1.1017446e-09 -1.3564718e-09 -330.4676 0 Loop time of 0.716191 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.466807353 -330.467602132 -330.467602132 Force two-norm initial, final = 0.488027 3.66522e-12 Force max component initial, final = 0.302869 1.67959e-12 Final line search alpha, max atom move = 1 1.67959e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58592 | 0.58592 | 0.58592 | 0.0 | 81.81 Neigh | 0.040763 | 0.040763 | 0.040763 | 0.0 | 5.69 Comm | 0.022742 | 0.022742 | 0.022742 | 0.0 | 3.18 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.06573 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735971 -330.45755 -330.45755 30.925117 202.69493 -196.6876 86.768022 -330.45755 0 736000 -330.45779 -330.45779 14.778083 21.814365 13.0677 9.4521852 -330.45779 0 736100 -330.4578 -330.4578 1.1357315 0.50676904 1.9681887 0.93223667 -330.4578 0 736200 -330.45781 -330.45781 -0.32662571 0.22178877 -0.79715856 -0.40450735 -330.45781 0 736300 -330.45781 -330.45781 -0.38054644 -0.44649748 -0.93530843 0.24016659 -330.45781 0 736400 -330.45781 -330.45781 0.0081066589 0.0050099907 0.01231857 0.0069914162 -330.45781 0 736500 -330.45781 -330.45781 2.0554254e-07 -1.6939346e-05 -1.5053972e-05 3.2609945e-05 -330.45781 0 736600 -330.45781 -330.45781 6.7813403e-08 1.1089304e-07 1.4508433e-07 -5.2537156e-08 -330.45781 0 736623 -330.45781 -330.45781 -2.1121007e-10 2.1584583e-09 2.734042e-10 -3.0654927e-09 -330.45781 0 Loop time of 0.489081 on 1 procs for 652 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457548413 -330.45780868 -330.45780868 Force two-norm initial, final = 0.368866 8.68154e-12 Force max component initial, final = 0.250933 3.7949e-12 Final line search alpha, max atom move = 1 3.7949e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40789 | 0.40789 | 0.40789 | 0.0 | 83.40 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 3.95 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 3.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.0458 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 50 Dangerous builds = 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 : 736623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736623 -330.41881 -330.41881 250.063 274.01602 -151.11688 627.28985 -330.41881 0 736700 -330.422 -330.422 25.611649 36.980106 7.016712 32.838129 -330.422 0 736800 -330.42204 -330.42204 -1.4936739 -5.3435703 0.48294202 0.37960672 -330.42204 0 736900 -330.42204 -330.42204 -0.36478075 -0.64548422 -0.17839728 -0.27046076 -330.42204 0 737000 -330.42204 -330.42204 0.67203459 0.42915034 0.86734013 0.7196133 -330.42204 0 737100 -330.42204 -330.42204 0.0043296595 -0.0017805601 0.012069115 0.0027004231 -330.42204 0 737200 -330.42204 -330.42204 2.9709428e-05 -3.5023779e-05 3.0823673e-06 0.0001210697 -330.42204 0 737223 -330.42204 -330.42204 6.5156824e-05 5.2057258e-05 9.9629067e-05 4.3784148e-05 -330.42204 0 Loop time of 0.461891 on 1 procs for 600 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41881369 -330.422043099 -330.422043099 Force two-norm initial, final = 0.895479 1.4962e-07 Force max component initial, final = 0.776596 1.23402e-07 Final line search alpha, max atom move = 1 1.23402e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36916 | 0.36916 | 0.36916 | 0.0 | 79.92 Neigh | 0.035238 | 0.035238 | 0.035238 | 0.0 | 7.63 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 3.30 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.12 Other | | 0.04158 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737223 -330.35267 -330.35267 416.42777 282.356 -105.54536 1072.4727 -330.35267 0 737300 -330.36075 -330.36075 -31.457301 -19.176438 -35.369217 -39.826248 -330.36075 0 737400 -330.36086 -330.36086 2.6171658 -10.707811 8.1185099 10.440799 -330.36086 0 737500 -330.36086 -330.36086 -1.1056565 -1.9066007 -0.606172 -0.80419682 -330.36086 0 737600 -330.36086 -330.36086 -0.24551065 -0.11111652 -0.28703522 -0.3383802 -330.36086 0 737700 -330.36086 -330.36086 -0.044439908 0.055308631 -0.25479778 0.066169426 -330.36086 0 737800 -330.36086 -330.36086 0.00086835869 -0.025714448 0.020370416 0.007949109 -330.36086 0 737900 -330.36086 -330.36086 0.011821094 0.020864171 -0.004496637 0.019095747 -330.36086 0 738000 -330.36086 -330.36086 -0.0046594248 3.8842866e-06 -0.0050720996 -0.0089100589 -330.36086 0 738100 -330.36086 -330.36086 -7.6801942e-08 -1.0767516e-07 -5.4612013e-07 4.2338947e-07 -330.36086 0 738169 -330.36086 -330.36086 7.2048738e-08 8.4330689e-08 7.6591897e-08 5.5223627e-08 -330.36086 0 Loop time of 0.711568 on 1 procs for 946 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352669687 -330.36086472 -330.36086472 Force two-norm initial, final = 1.42929 1.57786e-10 Force max component initial, final = 1.32799 1.04457e-10 Final line search alpha, max atom move = 1 1.04457e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57843 | 0.57843 | 0.57843 | 0.0 | 81.29 Neigh | 0.043853 | 0.043853 | 0.043853 | 0.0 | 6.16 Comm | 0.023069 | 0.023069 | 0.023069 | 0.0 | 3.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.12 Other | | 0.06519 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738169 -330.2693 -330.2693 488.56087 221.39046 -58.345026 1302.6372 -330.2693 0 738200 -330.2802 -330.2802 53.518572 55.265289 18.214261 87.076166 -330.2802 0 738300 -330.28075 -330.28075 -0.1289051 0.66243712 -3.0577468 2.0085944 -330.28075 0 738400 -330.28075 -330.28075 -0.054721329 -0.1705555 -0.063177734 0.069569243 -330.28075 0 738500 -330.28075 -330.28075 -0.015102906 0.12457459 -0.1808761 0.010992792 -330.28075 0 738600 -330.28075 -330.28075 0.021678973 0.028295472 -0.010471563 0.047213011 -330.28075 0 738700 -330.28075 -330.28075 0.0018777358 0.0067712831 0.00097642732 -0.0021145031 -330.28075 0 738800 -330.28075 -330.28075 0.00037379516 -0.0017381513 0.0023924411 0.00046709567 -330.28075 0 738900 -330.28075 -330.28075 -4.9711809e-06 -0.0012579207 -0.00057227787 0.0018152851 -330.28075 0 739000 -330.28075 -330.28075 -8.4816172e-09 -1.8741148e-08 -8.2402018e-09 1.5364981e-09 -330.28075 0 739057 -330.28075 -330.28075 1.2143604e-09 7.564339e-10 -4.7562242e-09 7.6428715e-09 -330.28075 0 Loop time of 0.665858 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.269296507 -330.280754336 -330.280754336 Force two-norm initial, final = 1.70035 3.77146e-11 Force max component initial, final = 1.61346 9.46376e-12 Final line search alpha, max atom move = 1 9.46376e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55524 | 0.55524 | 0.55524 | 0.0 | 83.39 Neigh | 0.025875 | 0.025875 | 0.025875 | 0.0 | 3.89 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 3.13 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.12 Other | | 0.06294 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 739057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739057 -330.17708 -330.17708 513.24773 149.86821 -16.20751 1406.0825 -330.17708 0 739100 -330.18959 -330.18959 -53.065185 -48.455937 -50.770778 -59.968841 -330.18959 0 739200 -330.18993 -330.18993 0.45651454 0.27852943 -0.77328427 1.8642985 -330.18993 0 739300 -330.18996 -330.18996 0.2094249 1.1550635 -0.70893309 0.18214427 -330.18996 0 739400 -330.18996 -330.18996 0.49086401 0.82831571 0.56427805 0.07999827 -330.18996 0 739500 -330.18996 -330.18996 0.029384325 0.014979668 0.038959829 0.034213477 -330.18996 0 739544 -330.18996 -330.18996 0.00077292144 0.001358968 0.0010521087 -9.2312385e-05 -330.18996 0 Loop time of 0.417686 on 1 procs for 487 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.177077259 -330.189956902 -330.189956902 Force two-norm initial, final = 1.81939 2.20736e-06 Force max component initial, final = 1.74218 1.68477e-06 Final line search alpha, max atom move = 1 1.68477e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32485 | 0.32485 | 0.32485 | 0.0 | 77.77 Neigh | 0.040554 | 0.040554 | 0.040554 | 0.0 | 9.71 Comm | 0.014041 | 0.014041 | 0.014041 | 0.0 | 3.36 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.11 Other | | 0.03767 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739544 -330.08304 -330.08304 510.23411 86.679725 14.769288 1429.2533 -330.08304 0 739600 -330.09563 -330.09563 63.686859 11.581488 101.22266 78.256428 -330.09563 0 739700 -330.09591 -330.09591 -9.4619538 -2.2320199 -15.846323 -10.307519 -330.09591 0 739800 -330.09591 -330.09591 -0.31500512 -0.14413745 -0.69905899 -0.10181893 -330.09591 0 739900 -330.09591 -330.09591 0.16584786 0.847626 -0.039028941 -0.31105348 -330.09591 0 740000 -330.09591 -330.09591 -0.092861621 -0.10273558 -0.049534518 -0.12631477 -330.09591 0 740013 -330.09591 -330.09591 -0.004117364 -0.0042273404 -0.010016361 0.0018916092 -330.09591 0 Loop time of 0.468676 on 1 procs for 469 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 = -330.083039849 -330.095910713 -330.095910713 Force two-norm initial, final = 1.84198 2.39605e-05 Force max component initial, final = 1.77153 1.24198e-05 Final line search alpha, max atom move = 1 1.24198e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35068 | 0.35068 | 0.35068 | 0.0 | 74.82 Neigh | 0.04312 | 0.04312 | 0.04312 | 0.0 | 9.20 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 2.96 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.10 Other | | 0.06042 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 111 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740013 -329.99255 -329.99255 488.93611 38.784952 34.660082 1393.3633 -329.99255 0 740100 -330.00431 -330.00431 -21.144013 -38.406187 -26.119349 1.0934976 -330.00431 0 740200 -330.00439 -330.00439 -0.088992711 0.039484758 -0.69179787 0.38533498 -330.00439 0 740300 -330.00439 -330.00439 1.0852738 0.23679123 1.6731642 1.345866 -330.00439 0 740400 -330.00439 -330.00439 -0.068402524 0.055331264 0.019452548 -0.27999138 -330.00439 0 740500 -330.00439 -330.00439 -0.0063733301 -0.0043262525 -0.007182014 -0.0076117238 -330.00439 0 740586 -330.00439 -330.00439 -6.0649706e-07 -8.7025594e-05 -0.00027308584 0.00035829194 -330.00439 0 Loop time of 0.548153 on 1 procs for 573 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.992545463 -330.004391559 -330.004391559 Force two-norm initial, final = 1.79242 7.20643e-07 Force max component initial, final = 1.72769 4.44169e-07 Final line search alpha, max atom move = 1 4.44169e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44692 | 0.44692 | 0.44692 | 0.0 | 81.53 Neigh | 0.030899 | 0.030899 | 0.030899 | 0.0 | 5.64 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.79 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.11 Other | | 0.05436 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740586 -329.9093 -329.9093 455.00107 8.0364412 46.958122 1310.0086 -329.9093 0 740600 -329.91831 -329.91831 126.8728 132.57544 121.77517 126.26778 -329.91831 0 740700 -329.91945 -329.91945 0.48174409 1.3046517 -2.2618567 2.4024373 -329.91945 0 740800 -329.91948 -329.91948 0.49202703 1.8060599 -2.6533621 2.3233833 -329.91948 0 740900 -329.91948 -329.91948 1.3415913 1.384837 1.5037338 1.1362031 -329.91948 0 741000 -329.91948 -329.91948 -0.057633634 -0.042145129 -0.033720211 -0.097035561 -329.91948 0 741100 -329.91948 -329.91948 -2.2938277e-05 0.0017328826 8.1601139e-05 -0.0018832986 -329.91948 0 741200 -329.91948 -329.91948 1.9662686e-05 -6.5759753e-06 2.8195295e-05 3.7368739e-05 -329.91948 0 741272 -329.91948 -329.91948 5.4777998e-07 2.8005524e-07 -2.0691399e-06 3.4324246e-06 -329.91948 0 Loop time of 0.645059 on 1 procs for 686 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.909302115 -329.919484666 -329.919484666 Force two-norm initial, final = 1.68392 6.63828e-09 Force max component initial, final = 1.62495 4.25691e-09 Final line search alpha, max atom move = 1 4.25691e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50507 | 0.50507 | 0.50507 | 0.0 | 78.30 Neigh | 0.050639 | 0.050639 | 0.050639 | 0.0 | 7.85 Comm | 0.018872 | 0.018872 | 0.018872 | 0.0 | 2.93 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.11 Other | | 0.06966 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741272 -329.90541 -329.90541 70.178116 25.976317 -30.016448 214.57448 -329.90541 0 741300 -329.90566 -329.90566 -6.6766231 -8.4208956 -2.3109587 -9.2980149 -329.90566 0 741400 -329.90568 -329.90568 -0.71481197 -0.15543471 -0.82040982 -1.1685914 -329.90568 0 741500 -329.90568 -329.90568 -0.064749755 0.10597965 -0.053640798 -0.24658812 -329.90568 0 741600 -329.90568 -329.90568 -0.098763955 -0.049504984 -0.08811628 -0.1586706 -329.90568 0 741700 -329.90568 -329.90568 0.00034419086 -0.00099038339 0.0048535875 -0.0028306316 -329.90568 0 741800 -329.90568 -329.90568 0.00010860451 0.00013299453 5.4738488e-05 0.0001380805 -329.90568 0 741826 -329.90568 -329.90568 6.7915201e-06 1.5412491e-05 1.217179e-05 -7.2097207e-06 -329.90568 0 Loop time of 0.514864 on 1 procs for 554 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.905414836 -329.905683455 -329.905683455 Force two-norm initial, final = 0.278874 2.61718e-08 Force max component initial, final = 0.266257 1.91258e-08 Final line search alpha, max atom move = 1 1.91258e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42604 | 0.42604 | 0.42604 | 0.0 | 82.75 Neigh | 0.014379 | 0.014379 | 0.014379 | 0.0 | 2.79 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 5.05 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.12 Other | | 0.04767 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 741826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741826 -329.82141 -329.82141 407.79332 -14.56663 44.524939 1193.4217 -329.82141 0 741900 -329.82954 -329.82954 36.964016 16.870598 41.702583 52.318866 -329.82954 0 742000 -329.82962 -329.82962 -5.0916171 -2.1177052 -6.7503808 -6.4067654 -329.82962 0 742100 -329.82962 -329.82962 -0.0021977444 0.61127376 -0.15218638 -0.46568061 -329.82962 0 742186 -329.82962 -329.82962 -0.0030268349 -0.0054180216 -0.0049761436 0.0013136607 -329.82962 0 Loop time of 0.327001 on 1 procs for 360 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.82141016 -329.82962113 -329.82962113 Force two-norm initial, final = 1.53333 1.20871e-05 Force max component initial, final = 1.48096 6.72679e-06 Final line search alpha, max atom move = 1 6.72679e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25429 | 0.25429 | 0.25429 | 0.0 | 77.76 Neigh | 0.030798 | 0.030798 | 0.030798 | 0.0 | 9.42 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 3.39 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.0304 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742186 -329.75732 -329.75732 344.08914 -43.399966 39.47934 1036.188 -329.75732 0 742200 -329.76272 -329.76272 52.752202 59.025843 36.806652 62.424112 -329.76272 0 742300 -329.76342 -329.76342 4.7191142 1.9126325 7.7093853 4.5353247 -329.76342 0 742400 -329.76342 -329.76342 0.48835331 0.99143042 -0.084602084 0.55823158 -329.76342 0 742500 -329.76342 -329.76342 -0.0085253683 -0.056086409 0.33170195 -0.30119164 -329.76342 0 742600 -329.76342 -329.76342 -0.23826968 0.080016848 -0.36154522 -0.43328066 -329.76342 0 742700 -329.76342 -329.76342 0.024153428 0.08980864 0.23075156 -0.24809992 -329.76342 0 742800 -329.76342 -329.76342 0.11667204 0.14207654 -0.17152158 0.37946118 -329.76342 0 742900 -329.76342 -329.76342 0.030319078 0.14034696 0.025551237 -0.074940961 -329.76342 0 743000 -329.76342 -329.76342 0.0003132997 -0.00024786425 -0.00031176 0.0014995234 -329.76342 0 743100 -329.76342 -329.76342 7.443514e-06 1.165266e-05 2.7092273e-05 -1.6414391e-05 -329.76342 0 743200 -329.76342 -329.76342 -1.1733738e-06 -1.2131663e-06 -1.449184e-06 -8.5777108e-07 -329.76342 0 743290 -329.76342 -329.76342 1.7054229e-09 -1.4472561e-09 3.3008587e-09 3.2626661e-09 -329.76342 0 Loop time of 1.07888 on 1 procs for 1104 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757318012 -329.763423611 -329.763423611 Force two-norm initial, final = 1.33194 1.2662e-11 Force max component initial, final = 1.28627 4.09851e-12 Final line search alpha, max atom move = 1 4.09851e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88465 | 0.88465 | 0.88465 | 0.0 | 82.00 Neigh | 0.025126 | 0.025126 | 0.025126 | 0.0 | 2.33 Comm | 0.03845 | 0.03845 | 0.03845 | 0.0 | 3.56 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.11 Other | | 0.1292 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 61 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 : 743290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743290 -329.70287 -329.70287 279.60988 -59.886142 31.41348 867.3023 -329.70287 0 743300 -329.70646 -329.70646 -11.840598 -373.59376 66.928494 271.14347 -329.70646 0 743400 -329.70712 -329.70712 4.5146216 1.4468538 9.200529 2.8964821 -329.70712 0 743500 -329.70712 -329.70712 0.1063679 -0.12561139 0.33851816 0.10619693 -329.70712 0 743600 -329.70712 -329.70712 0.030829763 0.10942656 0.19167224 -0.20860951 -329.70712 0 743700 -329.70712 -329.70712 1.9002956e-05 -0.0074785279 0.0059697512 0.0015657856 -329.70712 0 743800 -329.70712 -329.70712 -1.9344484e-07 -1.2253869e-07 1.1250671e-07 -5.7030255e-07 -329.70712 0 743900 -329.70712 -329.70712 -3.8443383e-09 -1.0233137e-08 1.2257209e-08 -1.3557087e-08 -329.70712 0 743952 -329.70712 -329.70712 1.7782864e-10 3.6179205e-09 -3.3767906e-09 2.9235603e-10 -329.70712 0 Loop time of 0.581351 on 1 procs for 662 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702872991 -329.707123154 -329.707123154 Force two-norm initial, final = 1.11616 6.5562e-12 Force max component initial, final = 1.07693 4.49405e-12 Final line search alpha, max atom move = 1 4.49405e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4753 | 0.4753 | 0.4753 | 0.0 | 81.76 Neigh | 0.036594 | 0.036594 | 0.036594 | 0.0 | 6.29 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 2.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.12 Other | | 0.05123 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743952 -329.65802 -329.65802 219.15011 -59.472853 21.935304 694.98787 -329.65802 0 744000 -329.66068 -329.66068 -7.862269 -16.287677 1.6240107 -8.9231404 -329.66068 0 744100 -329.66075 -329.66075 1.176019 1.3751768 1.6870858 0.46579436 -329.66075 0 744200 -329.66075 -329.66075 0.39575216 0.92758749 0.62372176 -0.36405278 -329.66075 0 744300 -329.66075 -329.66075 0.010431578 0.062589975 -0.0045164677 -0.026778772 -329.66075 0 744400 -329.66075 -329.66075 -6.7109977e-05 -0.0024782008 0.0028976849 -0.00062081406 -329.66075 0 744500 -329.66075 -329.66075 -5.2074035e-07 2.0584372e-06 1.3448616e-06 -4.9655198e-06 -329.66075 0 744591 -329.66075 -329.66075 1.8181756e-09 2.3912033e-09 7.3254718e-09 -4.2621482e-09 -329.66075 0 Loop time of 0.524814 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658020566 -329.660752101 -329.660752101 Force two-norm initial, final = 0.895314 1.8761e-11 Force max component initial, final = 0.863173 9.09966e-12 Final line search alpha, max atom move = 1 9.09966e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43026 | 0.43026 | 0.43026 | 0.0 | 81.98 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 5.19 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 3.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.12 Other | | 0.04985 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744591 -329.62302 -329.62302 165.90989 -39.678747 12.548307 524.86012 -329.62302 0 744600 -329.62415 -329.62415 -143.40853 -289.30425 12.061343 -152.98269 -329.62415 0 744700 -329.62459 -329.62459 5.4500987 12.243377 0.31815713 3.7887617 -329.62459 0 744800 -329.62459 -329.62459 0.25195494 -0.15582144 0.51145431 0.40023196 -329.62459 0 744900 -329.62459 -329.62459 0.067008657 0.10058611 0.043499257 0.056940604 -329.62459 0 745000 -329.62459 -329.62459 0.0030601739 -0.045475666 0.046713113 0.0079430751 -329.62459 0 745100 -329.62459 -329.62459 5.7475673e-05 -0.00047718579 0.00014280845 0.00050680436 -329.62459 0 745200 -329.62459 -329.62459 9.541094e-08 -1.2276684e-07 1.1148414e-07 2.9751551e-07 -329.62459 0 745208 -329.62459 -329.62459 8.7729779e-06 9.3567517e-06 7.2803182e-06 9.6818638e-06 -329.62459 0 Loop time of 0.527854 on 1 procs for 617 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 = -329.623020241 -329.624592045 -329.624592045 Force two-norm initial, final = 0.675603 1.93924e-08 Force max component initial, final = 0.651998 1.20265e-08 Final line search alpha, max atom move = 1 1.20265e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42992 | 0.42992 | 0.42992 | 0.0 | 81.45 Neigh | 0.030082 | 0.030082 | 0.030082 | 0.0 | 5.70 Comm | 0.016885 | 0.016885 | 0.016885 | 0.0 | 3.20 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.12 Other | | 0.05021 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745208 -329.59853 -329.59853 118.40611 -7.9588936 4.9256454 358.25157 -329.59853 0 745300 -329.59927 -329.59927 2.285458 2.8990941 1.1748642 2.7824156 -329.59927 0 745400 -329.59927 -329.59927 -0.57005624 0.044451172 0.23334756 -1.9879674 -329.59927 0 745500 -329.59927 -329.59927 -0.27071577 -0.17512239 -0.18275447 -0.45427044 -329.59927 0 745600 -329.59927 -329.59927 -0.00089910623 0.0076936316 -0.0092370432 -0.0011539072 -329.59927 0 745700 -329.59927 -329.59927 -6.1542098e-07 -2.3611223e-08 -1.2574608e-06 -5.6519094e-07 -329.59927 0 745784 -329.59927 -329.59927 3.6486157e-08 5.0066562e-08 1.353718e-08 4.5854729e-08 -329.59927 0 Loop time of 0.453926 on 1 procs for 576 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.598526175 -329.599273946 -329.599273946 Force two-norm initial, final = 0.460137 8.85225e-11 Force max component initial, final = 0.445097 6.22113e-11 Final line search alpha, max atom move = 1 6.22113e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37717 | 0.37717 | 0.37717 | 0.0 | 83.09 Neigh | 0.019507 | 0.019507 | 0.019507 | 0.0 | 4.30 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.04253 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 745784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745784 -329.58539 -329.58539 67.737931 12.091195 0.54160773 190.58099 -329.58539 0 745800 -329.58559 -329.58559 -32.533705 -29.036788 -25.435726 -43.128599 -329.58559 0 745900 -329.58561 -329.58561 0.25821533 -0.037219162 -1.4430807 2.2549459 -329.58561 0 746000 -329.58561 -329.58561 -0.4418658 -0.20971028 -0.92696653 -0.1889206 -329.58561 0 746100 -329.58561 -329.58561 -0.069841287 -0.21856263 0.0052593888 0.0037793774 -329.58561 0 746200 -329.58561 -329.58561 -0.27745083 -0.15032897 -0.51315639 -0.16886714 -329.58561 0 746300 -329.58561 -329.58561 0.0004315859 0.0020846059 0.00095569423 -0.0017455424 -329.58561 0 746400 -329.58561 -329.58561 2.3375387e-06 -2.2623341e-07 -6.7437509e-06 1.39826e-05 -329.58561 0 746500 -329.58561 -329.58561 1.3251391e-07 4.4698679e-07 -8.3369266e-08 3.3924214e-08 -329.58561 0 746600 -329.58561 -329.58561 2.6707782e-08 8.6355485e-08 1.2653676e-08 -1.8885814e-08 -329.58561 0 746663 -329.58561 -329.58561 1.3669708e-08 5.2405802e-09 1.3947262e-08 2.1821282e-08 -329.58561 0 Loop time of 0.862734 on 1 procs for 879 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585385414 -329.585610783 -329.585610783 Force two-norm initial, final = 0.245589 3.46321e-11 Force max component initial, final = 0.236806 2.71139e-11 Final line search alpha, max atom move = 1 2.71139e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72987 | 0.72987 | 0.72987 | 0.0 | 84.60 Neigh | 0.011041 | 0.011041 | 0.011041 | 0.0 | 1.28 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 4.42 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.11 Other | | 0.08256 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746663 -329.58414 -329.58414 6.8981489 3.0989183 -1.0908571 18.686386 -329.58414 0 746700 -329.58415 -329.58415 5.5489304 4.2162534 6.322101 6.1084367 -329.58415 0 746800 -329.58415 -329.58415 0.19892648 0.45797881 0.11976148 0.019039161 -329.58415 0 746900 -329.58415 -329.58415 0.01810738 0.021102816 0.022134878 0.011084445 -329.58415 0 747000 -329.58415 -329.58415 0.015495338 0.0080354641 0.029603302 0.0088472493 -329.58415 0 747100 -329.58415 -329.58415 -7.4679695e-06 -0.00014991099 -0.00014706646 0.00027457354 -329.58415 0 747137 -329.58415 -329.58415 3.974548e-05 7.4487884e-05 9.9531556e-05 -5.4783e-05 -329.58415 0 Loop time of 0.436877 on 1 procs for 474 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584137334 -329.584153069 -329.584153069 Force two-norm initial, final = 0.028898 1.69888e-07 Force max component initial, final = 0.0232202 1.23682e-07 Final line search alpha, max atom move = 1 1.23682e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36237 | 0.36237 | 0.36237 | 0.0 | 82.95 Neigh | 0.017012 | 0.017012 | 0.017012 | 0.0 | 3.89 Comm | 0.011422 | 0.011422 | 0.011422 | 0.0 | 2.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.11 Other | | 0.0455 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747137 -329.59482 -329.59482 -54.286768 -11.33759 -2.3318503 -149.19086 -329.59482 0 747200 -329.59497 -329.59497 1.9134882 1.9543542 2.0174082 1.7687022 -329.59497 0 747300 -329.59497 -329.59497 -0.60507819 -0.67101576 -0.70451823 -0.43970059 -329.59497 0 747400 -329.59497 -329.59497 -0.4098663 -0.45266925 -0.30024314 -0.47668651 -329.59497 0 747500 -329.59497 -329.59497 -0.076432912 -0.20521423 0.023091695 -0.047176196 -329.59497 0 747600 -329.59497 -329.59497 -0.011975142 -0.032545899 -0.014419207 0.011039681 -329.59497 0 747700 -329.59497 -329.59497 0.0051895405 -0.0010053717 -0.026951093 0.043525087 -329.59497 0 747774 -329.59497 -329.59497 0.0053280953 0.0069225116 0.0026609662 0.0064008079 -329.59497 0 Loop time of 0.570228 on 1 procs for 637 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.594823358 -329.594969413 -329.594969413 Force two-norm initial, final = 0.192528 1.22555e-05 Force max component initial, final = 0.18539 8.60176e-06 Final line search alpha, max atom move = 1 8.60176e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49546 | 0.49546 | 0.49546 | 0.0 | 86.89 Neigh | 0.010664 | 0.010664 | 0.010664 | 0.0 | 1.87 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 2.67 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.04811 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 747774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747774 -329.61706 -329.61706 -103.07077 0.3298416 -5.7109186 -303.83125 -329.61706 0 747800 -329.61761 -329.61761 8.9324749 42.081235 -26.810909 11.527099 -329.61761 0 747900 -329.61764 -329.61764 -0.089141044 -0.26348371 -0.20303894 0.19909952 -329.61764 0 748000 -329.61764 -329.61764 -0.36943069 -0.36484545 -0.39264043 -0.35080618 -329.61764 0 748100 -329.61764 -329.61764 0.00013615886 -0.0035986823 0.12599693 -0.12198977 -329.61764 0 748200 -329.61764 -329.61764 0.11854946 -0.016056134 0.33932512 0.032379397 -329.61764 0 748300 -329.61764 -329.61764 0.013784808 0.022366961 0.011654885 0.0073325797 -329.61764 0 748400 -329.61764 -329.61764 -0.00046502236 -0.0005477913 -0.00075441489 -9.2860885e-05 -329.61764 0 748500 -329.61764 -329.61764 -2.5980314e-07 8.1100814e-06 6.9996868e-06 -1.5889178e-05 -329.61764 0 748600 -329.61764 -329.61764 6.2388138e-08 -2.9565101e-10 4.1875438e-08 1.4558463e-07 -329.61764 0 748700 -329.61764 -329.61764 6.1757299e-09 1.762943e-09 9.5873349e-09 7.1769118e-09 -329.61764 0 748734 -329.61764 -329.61764 3.8805252e-09 5.7142553e-09 -1.0327289e-09 6.9600491e-09 -329.61764 0 Loop time of 0.925116 on 1 procs for 960 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 = -329.617060335 -329.61763923 -329.61763923 Force two-norm initial, final = 0.390287 1.4124e-11 Force max component initial, final = 0.377532 8.64848e-12 Final line search alpha, max atom move = 1 8.64848e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77746 | 0.77746 | 0.77746 | 0.0 | 84.04 Neigh | 0.028165 | 0.028165 | 0.028165 | 0.0 | 3.04 Comm | 0.032391 | 0.032391 | 0.032391 | 0.0 | 3.50 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.11 Other | | 0.08588 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 64 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 : 748734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748734 -329.65014 -329.65014 -143.77821 29.655482 -12.194084 -448.79604 -329.65014 0 748800 -329.6514 -329.6514 -2.2449253 -7.9485805 -3.8541235 5.0679282 -329.6514 0 748900 -329.65141 -329.65141 -2.2614192 -1.284732 -1.9319263 -3.5675993 -329.65141 0 749000 -329.65141 -329.65141 0.30033538 0.66359106 -0.75069082 0.98810591 -329.65141 0 749100 -329.65141 -329.65141 0.17961885 0.19442694 0.20617692 0.1382527 -329.65141 0 749200 -329.65141 -329.65141 0.0020390079 0.0050169409 0.0061454499 -0.0050453673 -329.65141 0 749300 -329.65141 -329.65141 3.6824161e-05 0.00036561039 2.3713279e-05 -0.00027885118 -329.65141 0 749400 -329.65141 -329.65141 0.00016079427 0.0001779463 0.00016683969 0.00013759684 -329.65141 0 749500 -329.65141 -329.65141 -2.5886414e-08 -2.6426411e-06 1.7723085e-06 7.9267334e-07 -329.65141 0 749536 -329.65141 -329.65141 1.3406189e-08 -5.0956127e-08 -2.2326284e-08 1.1350098e-07 -329.65141 0 Loop time of 0.644218 on 1 procs for 802 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 = -329.650136332 -329.651414643 -329.651414643 Force two-norm initial, final = 0.577584 1.58315e-10 Force max component initial, final = 0.557606 1.41025e-10 Final line search alpha, max atom move = 1 1.41025e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53509 | 0.53509 | 0.53509 | 0.0 | 83.06 Neigh | 0.028424 | 0.028424 | 0.028424 | 0.0 | 4.41 Comm | 0.019808 | 0.019808 | 0.019808 | 0.0 | 3.07 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.18 Other | | 0.05958 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 749536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749536 -329.69344 -329.69344 -187.60429 50.688275 -20.606999 -592.89414 -329.69344 0 749600 -329.69568 -329.69568 -0.49656173 0.21741748 8.7711314 -10.478234 -329.69568 0 749700 -329.69571 -329.69571 0.4946156 1.5168573 -0.43042484 0.39741436 -329.69571 0 749800 -329.69571 -329.69571 -0.025639068 -0.05091268 0.0065653525 -0.032569877 -329.69571 0 749900 -329.69571 -329.69571 -0.025876733 -0.028080429 -0.022797159 -0.026752611 -329.69571 0 750000 -329.69571 -329.69571 0.00064104909 0.00064912863 0.00077862361 0.00049539503 -329.69571 0 750100 -329.69571 -329.69571 -9.3456988e-07 -7.0429066e-06 7.8277852e-06 -3.5885883e-06 -329.69571 0 750200 -329.69571 -329.69571 1.1980454e-07 7.68551e-08 1.0405386e-07 1.7850466e-07 -329.69571 0 750257 -329.69571 -329.69571 1.9914599e-08 8.6375679e-08 -3.1273824e-08 4.6419426e-09 -329.69571 0 Loop time of 0.606509 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.693441673 -329.695713783 -329.695713783 Force two-norm initial, final = 0.763969 1.14653e-10 Force max component initial, final = 0.73654 1.07273e-10 Final line search alpha, max atom move = 1 1.07273e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50021 | 0.50021 | 0.50021 | 0.0 | 82.47 Neigh | 0.028679 | 0.028679 | 0.028679 | 0.0 | 4.73 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 3.13 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.12 Other | | 0.05776 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750257 -329.74684 -329.74684 -238.85973 52.054639 -29.155711 -739.4781 -329.74684 0 750300 -329.7503 -329.7503 -12.154105 -1.7348733 6.1614459 -40.888889 -329.7503 0 750400 -329.75044 -329.75044 0.028168718 -4.9375008 0.33698833 4.6850186 -329.75044 0 750500 -329.75045 -329.75045 0.28525622 0.26353141 -0.22263665 0.81487391 -329.75045 0 750600 -329.75045 -329.75045 -0.11551991 -0.27854351 0.18428007 -0.25229629 -329.75045 0 750700 -329.75045 -329.75045 0.061111977 0.042338557 0.3962964 -0.25529902 -329.75045 0 750800 -329.75045 -329.75045 0.035727843 0.053844363 0.026866551 0.026472615 -329.75045 0 750815 -329.75045 -329.75045 3.860693e-05 -0.0015207437 0.0060908 -0.0044542355 -329.75045 0 Loop time of 0.507218 on 1 procs for 558 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.746842289 -329.750445831 -329.750445831 Force two-norm initial, final = 0.951519 1.02876e-05 Force max component initial, final = 0.918473 7.56361e-06 Final line search alpha, max atom move = 1 7.56361e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 76.77 Neigh | 0.055041 | 0.055041 | 0.055041 | 0.0 | 10.85 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 3.37 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.04493 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750815 -329.81071 -329.81071 -294.75195 36.501498 -36.254246 -884.50311 -329.81071 0 750900 -329.81594 -329.81594 7.8090429 6.0466098 17.314882 0.065636511 -329.81594 0 751000 -329.81598 -329.81598 -4.8869142 -8.9570863 -0.045895788 -5.6577605 -329.81598 0 751100 -329.81598 -329.81598 -0.75165648 -1.3444588 -0.037509608 -0.87300107 -329.81598 0 751200 -329.81598 -329.81598 0.042394024 0.20855474 0.058042668 -0.13941534 -329.81598 0 751300 -329.81598 -329.81598 -0.17747095 -0.24826806 -0.31143645 0.027291669 -329.81598 0 751400 -329.81598 -329.81598 0.004257846 0.0086424582 -0.0018192624 0.0059503421 -329.81598 0 751480 -329.81598 -329.81598 1.763457e-05 4.3935024e-05 -1.8767376e-05 2.7736061e-05 -329.81598 0 Loop time of 0.564666 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810711696 -329.815978854 -329.815978854 Force two-norm initial, final = 1.13603 9.73005e-08 Force max component initial, final = 1.09835 5.45339e-08 Final line search alpha, max atom move = 1 5.45339e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45065 | 0.45065 | 0.45065 | 0.0 | 79.81 Neigh | 0.043328 | 0.043328 | 0.043328 | 0.0 | 7.67 Comm | 0.018359 | 0.018359 | 0.018359 | 0.0 | 3.25 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.11 Other | | 0.05159 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751480 -329.88563 -329.88563 -348.632 10.673831 -40.676493 -1015.8933 -329.88563 0 751500 -329.89223 -329.89223 14.069795 87.964782 81.213243 -126.96864 -329.89223 0 751600 -329.89276 -329.89276 -1.5456224 -2.1034181 -1.5918779 -0.94157115 -329.89276 0 751700 -329.89277 -329.89277 -0.89932338 -0.58958613 -0.72247997 -1.385904 -329.89277 0 751800 -329.89277 -329.89277 -0.039240096 0.13040697 0.015337284 -0.26346454 -329.89277 0 751900 -329.89277 -329.89277 -4.9641557e-05 -0.00072845806 0.0004276803 0.00015185309 -329.89277 0 752000 -329.89277 -329.89277 -1.308059e-05 -1.2527629e-05 -1.3245992e-05 -1.3468149e-05 -329.89277 0 752100 -329.89277 -329.89277 3.1644623e-09 -2.3423189e-07 5.461832e-07 -3.0245792e-07 -329.89277 0 752149 -329.89277 -329.89277 -8.8263038e-08 -1.5462789e-07 -5.5912301e-08 -5.4248926e-08 -329.89277 0 Loop time of 0.570773 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885627008 -329.892767742 -329.892767742 Force two-norm initial, final = 1.30381 2.21412e-10 Force max component initial, final = 1.26114 1.91863e-10 Final line search alpha, max atom move = 1 1.91863e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46043 | 0.46043 | 0.46043 | 0.0 | 80.67 Neigh | 0.038604 | 0.038604 | 0.038604 | 0.0 | 6.76 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 3.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.05264 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752149 -329.9716 -329.9716 -390.25268 -15.777277 -39.941176 -1115.0396 -329.9716 0 752200 -329.98037 -329.98037 34.989192 11.161587 81.029835 12.776155 -329.98037 0 752300 -329.98053 -329.98053 -3.0007284 -2.3450836 -3.990274 -2.6668277 -329.98053 0 752400 -329.98054 -329.98054 -0.64060054 -0.47654358 -0.8715199 -0.57373813 -329.98054 0 752500 -329.98054 -329.98054 -0.93710916 -0.66421462 -1.2286154 -0.9184975 -329.98054 0 752600 -329.98054 -329.98054 0.0021543562 -0.03473848 -0.0087985973 0.050000146 -329.98054 0 752700 -329.98054 -329.98054 -0.040089308 -0.046205126 -0.025155578 -0.048907221 -329.98054 0 752704 -329.98054 -329.98054 0.0028223993 0.0088062051 -0.03327095 0.032931943 -329.98054 0 Loop time of 0.493525 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971602656 -329.980537954 -329.980537954 Force two-norm initial, final = 1.43202 5.95668e-05 Force max component initial, final = 1.38376 4.12748e-05 Final line search alpha, max atom move = 1 4.12748e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39519 | 0.39519 | 0.39519 | 0.0 | 80.07 Neigh | 0.035603 | 0.035603 | 0.035603 | 0.0 | 7.21 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 3.26 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.04594 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752704 -330.06696 -330.06696 -412.09478 -37.086673 -30.853706 -1168.344 -330.06696 0 752800 -330.07723 -330.07723 63.276386 21.828644 80.583899 87.416615 -330.07723 0 752900 -330.07729 -330.07729 -0.23326394 -0.89352412 1.3882171 -1.1944848 -330.07729 0 753000 -330.07729 -330.07729 -1.425414 -0.033405673 -1.1522803 -3.090556 -330.07729 0 753100 -330.07729 -330.07729 -0.19387743 -0.20973733 -0.099254827 -0.27264013 -330.07729 0 753200 -330.07729 -330.07729 -0.26770955 -0.39983295 -0.34763501 -0.055660691 -330.07729 0 753300 -330.07729 -330.07729 -0.053667223 -0.022927396 -0.027344434 -0.11072984 -330.07729 0 753400 -330.07729 -330.07729 -0.068823338 -0.10061551 -0.046259615 -0.059594889 -330.07729 0 753500 -330.07729 -330.07729 0.00038818786 0.0010981435 0.0002373196 -0.00017089955 -330.07729 0 753600 -330.07729 -330.07729 -1.5771976e-05 -1.0897917e-05 -1.6525648e-05 -1.9892364e-05 -330.07729 0 753700 -330.07729 -330.07729 -1.7706336e-08 -1.1316539e-07 -6.6142236e-08 1.2618862e-07 -330.07729 0 753762 -330.07729 -330.07729 2.243487e-09 1.9783027e-09 2.6315651e-09 2.1205932e-09 -330.07729 0 Loop time of 0.901987 on 1 procs for 1058 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.066964619 -330.07728905 -330.07728905 Force two-norm initial, final = 1.50283 5.9091e-12 Force max component initial, final = 1.44938 3.26339e-12 Final line search alpha, max atom move = 1 3.26339e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74024 | 0.74024 | 0.74024 | 0.0 | 82.07 Neigh | 0.046062 | 0.046062 | 0.046062 | 0.0 | 5.11 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 3.16 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.12 Other | | 0.08584 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753762 -330.16784 -330.16784 -415.72584 -60.209435 -12.599999 -1174.3681 -330.16784 0 753800 -330.17843 -330.17843 33.853117 45.030205 54.80486 1.7242875 -330.17843 0 753900 -330.17893 -330.17893 2.6652847 5.9001505 1.3633919 0.73231156 -330.17893 0 754000 -330.17894 -330.17894 0.38422231 0.28726242 0.5373319 0.3280726 -330.17894 0 754100 -330.17894 -330.17894 -0.0084901764 0.31240917 -0.208146 -0.12973371 -330.17894 0 754200 -330.17894 -330.17894 0.030365877 -0.49212385 0.81180705 -0.22858557 -330.17894 0 754300 -330.17894 -330.17894 0.021705839 0.28941432 0.011851829 -0.23614863 -330.17894 0 754400 -330.17894 -330.17894 0.013986608 0.15322361 0.042541938 -0.15380573 -330.17894 0 754500 -330.17894 -330.17894 -0.099763225 -0.094350685 -0.1158317 -0.089107296 -330.17894 0 754536 -330.17894 -330.17894 -0.057789264 -0.042465356 -0.058990329 -0.071912109 -330.17894 0 Loop time of 0.700418 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167838918 -330.178938298 -330.178938298 Force two-norm initial, final = 1.51391 0.000126898 Force max component initial, final = 1.45632 8.9198e-05 Final line search alpha, max atom move = 1 8.9198e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56095 | 0.56095 | 0.56095 | 0.0 | 80.09 Neigh | 0.049536 | 0.049536 | 0.049536 | 0.0 | 7.07 Comm | 0.02294 | 0.02294 | 0.02294 | 0.0 | 3.28 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.12 Other | | 0.066 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754536 -330.26847 -330.26847 -401.15913 -90.366304 15.758578 -1128.8697 -330.26847 0 754600 -330.27933 -330.27933 -13.770629 -6.8800773 4.9707154 -39.402526 -330.27933 0 754700 -330.27947 -330.27947 -5.2453749 -6.9369966 -3.3581395 -5.4409886 -330.27947 0 754800 -330.27949 -330.27949 -1.1287525 -1.7205979 -0.94128637 -0.72437313 -330.27949 0 754900 -330.27949 -330.27949 0.1248204 -0.18399454 0.24439044 0.31406529 -330.27949 0 755000 -330.27949 -330.27949 0.048965889 -0.011669407 0.087462998 0.071104076 -330.27949 0 755100 -330.27949 -330.27949 0.072438234 0.034771135 0.082212207 0.10033136 -330.27949 0 755200 -330.27949 -330.27949 0.19774741 0.20899343 0.16519955 0.21904926 -330.27949 0 755300 -330.27949 -330.27949 0.0019228901 -0.0023346086 0.00073222386 0.007371055 -330.27949 0 755400 -330.27949 -330.27949 -4.1296345e-05 -0.00046079617 -0.00012177127 0.0004586784 -330.27949 0 755482 -330.27949 -330.27949 -1.7244269e-05 -3.1405675e-05 -2.2223605e-05 1.8964727e-06 -330.27949 0 Loop time of 0.829941 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268468447 -330.27948754 -330.27948754 Force two-norm initial, final = 1.46022 4.77851e-08 Force max component initial, final = 1.3994 3.89106e-08 Final line search alpha, max atom move = 1 3.89106e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66224 | 0.66224 | 0.66224 | 0.0 | 79.79 Neigh | 0.062529 | 0.062529 | 0.062529 | 0.0 | 7.53 Comm | 0.027047 | 0.027047 | 0.027047 | 0.0 | 3.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.13 Other | | 0.07689 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 143 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755482 -330.36147 -330.36147 -363.08078 -126.29259 53.526457 -1016.4762 -330.36147 0 755500 -330.37048 -330.37048 9.2366487 100.80611 3.0323008 -76.128464 -330.37048 0 755600 -330.37121 -330.37121 -14.791565 -21.705087 -28.330445 5.6608378 -330.37121 0 755700 -330.37123 -330.37123 0.1097882 0.085767729 -2.0917796 2.3353765 -330.37123 0 755800 -330.37123 -330.37123 0.01631396 0.029607855 0.0048015028 0.014532524 -330.37123 0 755900 -330.37123 -330.37123 -0.0019123609 -0.0040121552 0.0011019655 -0.0028268931 -330.37123 0 755965 -330.37123 -330.37123 -0.0019512774 -0.0024524401 -0.002298079 -0.0011033131 -330.37123 0 Loop time of 0.524516 on 1 procs for 483 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36146802 -330.371228806 -330.371228806 Force two-norm initial, final = 1.32379 5.08129e-06 Force max component initial, final = 1.25965 3.03772e-06 Final line search alpha, max atom move = 1 3.03772e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38758 | 0.38758 | 0.38758 | 0.0 | 73.89 Neigh | 0.069897 | 0.069897 | 0.069897 | 0.0 | 13.33 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 2.89 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.0513 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755965 -330.43848 -330.43848 -292.57498 -160.45857 95.471379 -812.73776 -330.43848 0 756000 -330.44518 -330.44518 -58.501557 -102.27762 -39.093314 -34.13374 -330.44518 0 756100 -330.44554 -330.44554 4.2303979 5.5220502 7.4758077 -0.30666401 -330.44554 0 756200 -330.44555 -330.44555 -0.9476951 -1.1255897 0.52629654 -2.2437922 -330.44555 0 756300 -330.44555 -330.44555 0.22005582 0.09598788 -0.032823631 0.5970032 -330.44555 0 756400 -330.44555 -330.44555 0.093364363 -0.020723535 0.026531831 0.27428479 -330.44555 0 756500 -330.44555 -330.44555 8.126602e-05 -0.0089622026 -0.0054423559 0.014648357 -330.44555 0 756600 -330.44555 -330.44555 -0.00098361506 0.0039797009 0.0023822495 -0.0093127956 -330.44555 0 756700 -330.44555 -330.44555 1.638874e-06 -6.835687e-06 -5.0906075e-06 1.6842917e-05 -330.44555 0 756767 -330.44555 -330.44555 1.5879456e-07 -1.1509004e-07 4.2162423e-07 1.698495e-07 -330.44555 0 Loop time of 0.791263 on 1 procs for 802 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 = -330.438476586 -330.445553046 -330.445553046 Force two-norm initial, final = 1.07655 8.90693e-10 Force max component initial, final = 1.00687 5.22097e-10 Final line search alpha, max atom move = 1 5.22097e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64905 | 0.64905 | 0.64905 | 0.0 | 82.03 Neigh | 0.045478 | 0.045478 | 0.045478 | 0.0 | 5.75 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 2.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.11 Other | | 0.07412 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756767 -330.49197 -330.49197 -178.80485 -172.28446 137.37409 -501.50417 -330.49197 0 756800 -330.49498 -330.49498 -0.59241089 17.777003 -13.696 -5.8582359 -330.49498 0 756900 -330.49519 -330.49519 -0.26749991 -0.016801237 -1.2878499 0.50215137 -330.49519 0 757000 -330.4952 -330.4952 0.10991675 0.11166025 0.090101006 0.12798898 -330.4952 0 757100 -330.4952 -330.4952 -0.042816674 -0.042216619 -0.016918549 -0.069314854 -330.4952 0 757200 -330.4952 -330.4952 -0.0058752949 -0.0052246919 -0.0047321875 -0.0076690051 -330.4952 0 757300 -330.4952 -330.4952 -1.4659374e-06 3.4332515e-05 -2.7943373e-05 -1.0786954e-05 -330.4952 0 757375 -330.4952 -330.4952 7.620088e-08 -1.671507e-08 1.8613497e-08 2.2670421e-07 -330.4952 0 Loop time of 0.600738 on 1 procs for 608 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 = -330.491965893 -330.495197107 -330.495197107 Force two-norm initial, final = 0.705636 7.10687e-10 Force max component initial, final = 0.621137 2.80841e-10 Final line search alpha, max atom move = 1 2.80841e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48566 | 0.48566 | 0.48566 | 0.0 | 80.84 Neigh | 0.041602 | 0.041602 | 0.041602 | 0.0 | 6.93 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 4.19 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.11 Other | | 0.04755 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757375 -330.51806 -330.51806 -57.383823 -168.77651 173.75335 -177.12831 -330.51806 0 757400 -330.51853 -330.51853 -12.731191 -19.964135 -27.410067 9.1806286 -330.51853 0 757500 -330.51858 -330.51858 2.3597956 -1.0342184 8.0382693 0.075335868 -330.51858 0 757600 -330.51859 -330.51859 -0.97449751 -2.1873928 0.19357504 -0.92967477 -330.51859 0 757700 -330.51859 -330.51859 0.93168801 1.2292874 0.058199858 1.5075767 -330.51859 0 757800 -330.51859 -330.51859 0.26027867 -0.10906417 0.19383129 0.6960689 -330.51859 0 757900 -330.51859 -330.51859 0.17557128 0.22035039 0.30096343 0.0054000083 -330.51859 0 758000 -330.51859 -330.51859 0.12904728 0.32380044 0.099929809 -0.036588402 -330.51859 0 758100 -330.51859 -330.51859 -0.0012347532 0.036349539 -0.027382097 -0.012671701 -330.51859 0 758200 -330.51859 -330.51859 0.0067185864 0.0048881641 0.0088940362 0.0063735591 -330.51859 0 758283 -330.51859 -330.51859 -0.00010480801 1.3280816e-05 -5.1515018e-05 -0.00027618982 -330.51859 0 Loop time of 0.772377 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 = -330.518057497 -330.518588813 -330.518588813 Force two-norm initial, final = 0.379154 3.58586e-07 Force max component initial, final = 0.219344 3.42044e-07 Final line search alpha, max atom move = 1 3.42044e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6273 | 0.6273 | 0.6273 | 0.0 | 81.22 Neigh | 0.046565 | 0.046565 | 0.046565 | 0.0 | 6.03 Comm | 0.024828 | 0.024828 | 0.024828 | 0.0 | 3.21 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.13 Other | | 0.07255 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758283 -330.51865 -330.51865 24.193468 -188.07512 207.71731 52.938214 -330.51865 0 758300 -330.51878 -330.51878 -1.5654707 -1.5070249 -1.4220886 -1.7672986 -330.51878 0 758400 -330.51879 -330.51879 -0.95803266 -0.51167141 -1.6223292 -0.74009734 -330.51879 0 758500 -330.51879 -330.51879 -0.83981458 -0.59123179 -0.52048136 -1.4077306 -330.51879 0 758600 -330.51879 -330.51879 -0.46974498 0.17064516 -0.18978891 -1.3900912 -330.51879 0 758700 -330.51879 -330.51879 -0.057641522 -0.04019973 -0.049480463 -0.083244372 -330.51879 0 758800 -330.51879 -330.51879 0.0040089866 -0.00014106252 0.01057232 0.0015957024 -330.51879 0 758900 -330.51879 -330.51879 0.00014568879 0.0001627569 8.8716802e-05 0.00018559265 -330.51879 0 759000 -330.51879 -330.51879 -6.1023094e-07 -3.8513234e-07 -4.7989836e-07 -9.6566212e-07 -330.51879 0 759100 -330.51879 -330.51879 -9.4331764e-09 -9.3387851e-10 -1.228031e-08 -1.5085341e-08 -330.51879 0 759129 -330.51879 -330.51879 -1.7972657e-08 -1.4614434e-09 -2.5176582e-08 -2.7279946e-08 -330.51879 0 Loop time of 0.687643 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518654509 -330.518791974 -330.518791974 Force two-norm initial, final = 0.354522 4.62249e-11 Force max component initial, final = 0.257208 3.37793e-11 Final line search alpha, max atom move = 1 3.37793e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58905 | 0.58905 | 0.58905 | 0.0 | 85.66 Neigh | 0.0083191 | 0.0083191 | 0.0083191 | 0.0 | 1.21 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 3.01 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.13 Other | | 0.06853 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 759129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759129 -330.4987 -330.4987 109.07435 -201.40156 244.63088 283.99374 -330.4987 0 759200 -330.49955 -330.49955 -2.1652049 -4.9620407 -0.13013223 -1.4034418 -330.49955 0 759300 -330.49956 -330.49956 0.40222392 0.24322778 -0.051903409 1.0153474 -330.49956 0 759400 -330.49956 -330.49956 -0.23415374 -0.54957249 -0.51092991 0.35804119 -330.49956 0 759500 -330.49956 -330.49956 0.005935314 -0.04795151 -0.049041046 0.1147985 -330.49956 0 759600 -330.49956 -330.49956 -0.46453719 -0.088102495 -0.83553518 -0.46997389 -330.49956 0 759700 -330.49956 -330.49956 0.0079249381 -0.088726458 -0.11069545 0.22319672 -330.49956 0 759724 -330.49956 -330.49956 -0.04412953 -0.049718082 -0.029159329 -0.053511178 -330.49956 0 Loop time of 0.538143 on 1 procs for 595 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49869789 -330.499559099 -330.499559099 Force two-norm initial, final = 0.538184 0.000110128 Force max component initial, final = 0.351665 6.62561e-05 Final line search alpha, max atom move = 1 6.62561e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 84.86 Neigh | 0.016719 | 0.016719 | 0.016719 | 0.0 | 3.11 Comm | 0.015379 | 0.015379 | 0.015379 | 0.0 | 2.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.12 Other | | 0.04861 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 759724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759724 -330.46502 -330.46502 155.66948 -206.01323 251.72756 421.29409 -330.46502 0 759800 -330.46665 -330.46665 0.27281325 -2.5865584 0.98485637 2.4201418 -330.46665 0 759900 -330.46666 -330.46666 1.3439215 2.5332633 1.2501097 0.24839154 -330.46666 0 760000 -330.46666 -330.46666 1.8332835 3.2444419 1.2789367 0.97647168 -330.46666 0 760100 -330.46666 -330.46666 1.0525771 -0.06045797 0.2990972 2.9190921 -330.46666 0 760200 -330.46666 -330.46666 0.42476316 0.8699337 0.22377789 0.1805779 -330.46666 0 760300 -330.46666 -330.46666 0.59779368 -0.11895733 1.5346191 0.37771928 -330.46666 0 760400 -330.46666 -330.46666 0.87236522 0.37257278 0.26978036 1.9747425 -330.46666 0 760500 -330.46666 -330.46666 -0.0084405346 -0.004007296 -0.015920405 -0.0053939027 -330.46666 0 760600 -330.46666 -330.46666 -0.00037399099 0.0033315359 -0.0023830075 -0.0020705013 -330.46666 0 760612 -330.46666 -330.46666 -0.00047812076 -0.00019751951 -0.00081686564 -0.00041997713 -330.46666 0 Loop time of 0.635554 on 1 procs for 888 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.46502245 -330.466664322 -330.466664322 Force two-norm initial, final = 0.678347 1.54334e-06 Force max component initial, final = 0.521724 1.01149e-06 Final line search alpha, max atom move = 1 1.01149e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5452 | 0.5452 | 0.5452 | 0.0 | 85.78 Neigh | 0.011734 | 0.011734 | 0.011734 | 0.0 | 1.85 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 2.96 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.05887 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760612 -330.42465 -330.42465 167.17423 -196.3533 233.18684 464.68916 -330.42465 0 760700 -330.42653 -330.42653 -0.91985026 -1.1486267 -0.68590859 -0.92501551 -330.42653 0 760800 -330.42654 -330.42654 -0.3203258 -1.1219618 -0.082023953 0.24300833 -330.42654 0 760900 -330.42654 -330.42654 -0.71939903 -0.56985304 -0.082828173 -1.5055159 -330.42654 0 761000 -330.42654 -330.42654 -0.054225803 -0.056127656 -0.019723193 -0.086826561 -330.42654 0 761087 -330.42654 -330.42654 0.061416557 0.057514997 0.055281999 0.071452674 -330.42654 0 Loop time of 0.376851 on 1 procs for 475 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424650601 -330.426536602 -330.426536602 Force two-norm initial, final = 0.71046 0.000133027 Force max component initial, final = 0.575524 8.84826e-05 Final line search alpha, max atom move = 1 8.84826e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30887 | 0.30887 | 0.30887 | 0.0 | 81.96 Neigh | 0.021171 | 0.021171 | 0.021171 | 0.0 | 5.62 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 3.14 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.12 Other | | 0.03446 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 761087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761087 -330.38316 -330.38316 160.41193 -165.83325 200.96457 446.10446 -330.38316 0 761100 -330.38467 -330.38467 2.5305052 0.038294856 9.0911741 -1.5379535 -330.38467 0 761200 -330.38484 -330.38484 -3.9291095 -7.4171073 -3.435182 -0.93503901 -330.38484 0 761300 -330.38485 -330.38485 -1.5512525 -0.47713651 -0.49123875 -3.6853822 -330.38485 0 761400 -330.38485 -330.38485 -0.89000888 -0.39609628 -0.071942035 -2.2019883 -330.38485 0 761500 -330.38485 -330.38485 0.60427985 0.54102208 0.22418013 1.0476374 -330.38485 0 761600 -330.38485 -330.38485 0.0021246512 -0.0014700786 -0.014516806 0.022360838 -330.38485 0 761700 -330.38485 -330.38485 0.0031785937 -0.011096449 0.0028912279 0.017741002 -330.38485 0 761800 -330.38485 -330.38485 0.00016923175 0.002077487 -0.0005184507 -0.0010513411 -330.38485 0 761849 -330.38485 -330.38485 -6.4941458e-06 -6.2814205e-06 -6.4008865e-06 -6.8001304e-06 -330.38485 0 Loop time of 0.591466 on 1 procs for 762 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38316126 -330.384848089 -330.384848089 Force two-norm initial, final = 0.66174 1.61065e-08 Force max component initial, final = 0.552567 8.42192e-09 Final line search alpha, max atom move = 1 8.42192e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48957 | 0.48957 | 0.48957 | 0.0 | 82.77 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 4.81 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.12 Other | | 0.05419 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761849 -330.34505 -330.34505 146.41329 -109.71842 162.17689 386.7814 -330.34505 0 761900 -330.34627 -330.34627 -37.114338 -20.977309 -52.007946 -38.35776 -330.34627 0 762000 -330.34631 -330.34631 1.0850814 0.92688114 1.000644 1.327719 -330.34631 0 762100 -330.34631 -330.34631 0.4022056 0.58564996 0.28941466 0.33155218 -330.34631 0 762200 -330.34631 -330.34631 -0.022852138 -0.072700254 -0.01389788 0.01804172 -330.34631 0 762300 -330.34631 -330.34631 -0.011288592 -0.010822928 -0.012422081 -0.010620767 -330.34631 0 762400 -330.34631 -330.34631 -3.397379e-05 -0.00011935495 -7.3175246e-05 9.0608828e-05 -330.34631 0 762499 -330.34631 -330.34631 1.8325497e-07 4.2778941e-08 4.5948209e-07 4.7503891e-08 -330.34631 0 Loop time of 0.480505 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345051239 -330.3463081 -330.3463081 Force two-norm initial, final = 0.556705 7.57473e-10 Force max component initial, final = 0.479138 5.69217e-10 Final line search alpha, max atom move = 1 5.69217e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40659 | 0.40659 | 0.40659 | 0.0 | 84.62 Neigh | 0.013945 | 0.013945 | 0.013945 | 0.0 | 2.90 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 3.01 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04478 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762499 -330.31399 -330.31399 127.2161 -38.251996 119.88015 300.02015 -330.31399 0 762500 -330.31403 -330.31403 -103.3196 -185.67033 -97.073596 -27.214881 -330.31403 0 762600 -330.31476 -330.31476 3.3915215 7.3659842 4.2885387 -1.4799583 -330.31476 0 762700 -330.31476 -330.31476 1.0820123 2.5505036 0.76471358 -0.069180315 -330.31476 0 762800 -330.31476 -330.31476 1.2873381 1.3034862 0.20768784 2.3508403 -330.31476 0 762900 -330.31476 -330.31476 -0.57454421 -0.70555221 -0.34514722 -0.67293318 -330.31476 0 763000 -330.31476 -330.31476 -0.26501169 -0.22939558 -0.37243102 -0.19320847 -330.31476 0 763100 -330.31476 -330.31476 -0.2459538 -0.51392817 -0.35807468 0.13414145 -330.31476 0 763200 -330.31476 -330.31476 -0.101093 -0.032067306 -0.15048567 -0.12072604 -330.31476 0 763300 -330.31476 -330.31476 0.00059375559 0.014634573 -0.0035762722 -0.0092770338 -330.31476 0 763374 -330.31476 -330.31476 -0.0079113361 -0.021212314 -0.010078382 0.0075566876 -330.31476 0 Loop time of 0.637256 on 1 procs for 875 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313994629 -330.314763044 -330.314763044 Force two-norm initial, final = 0.419244 3.21791e-05 Force max component initial, final = 0.371698 2.62844e-05 Final line search alpha, max atom move = 1 2.62844e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54197 | 0.54197 | 0.54197 | 0.0 | 85.05 Neigh | 0.015813 | 0.015813 | 0.015813 | 0.0 | 2.48 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 3.01 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.05936 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 763374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763374 -330.29264 -330.29264 91.702227 12.139609 73.344032 189.62304 -330.29264 0 763400 -330.29296 -330.29296 3.8327012 0.74735507 -5.0150344 15.765783 -330.29296 0 763500 -330.29297 -330.29297 1.5129716 3.8316507 0.7267767 -0.019512615 -330.29297 0 763600 -330.29297 -330.29297 0.30962299 0.048799903 0.48339407 0.396675 -330.29297 0 763700 -330.29297 -330.29297 0.066671572 0.031945995 0.10353377 0.064534953 -330.29297 0 763800 -330.29297 -330.29297 0.00045360081 -0.0026611001 -0.0073764725 0.011398375 -330.29297 0 763900 -330.29297 -330.29297 0.00053083849 -0.0037223522 0.0033457207 0.001969147 -330.29297 0 764000 -330.29297 -330.29297 9.4518352e-05 -5.1770009e-05 6.2429141e-05 0.00027289592 -330.29297 0 764100 -330.29297 -330.29297 4.0140535e-07 1.054378e-06 6.8996569e-07 -5.4012766e-07 -330.29297 0 764200 -330.29297 -330.29297 -9.3185851e-09 -8.1591433e-09 -7.0949897e-09 -1.2701622e-08 -330.29297 0 764292 -330.29297 -330.29297 7.798484e-10 -1.29428e-09 3.9095961e-09 -2.7577095e-10 -330.29297 0 Loop time of 0.652022 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.292642834 -330.292973655 -330.292973655 Force two-norm initial, final = 0.263578 5.98487e-12 Force max component initial, final = 0.234948 4.84447e-12 Final line search alpha, max atom move = 1 4.84447e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55281 | 0.55281 | 0.55281 | 0.0 | 84.78 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 2.88 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 3.01 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.12 Other | | 0.05988 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 764292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764292 -330.28229 -330.28229 31.158484 11.887772 22.453055 59.134627 -330.28229 0 764300 -330.28234 -330.28234 35.672834 37.273449 51.441217 18.303835 -330.28234 0 764400 -330.28235 -330.28235 -0.22616431 0.031806539 -0.22954837 -0.4807511 -330.28235 0 764500 -330.28235 -330.28235 -0.057812348 -0.031668351 0.039258633 -0.18102733 -330.28235 0 764600 -330.28235 -330.28235 -0.00075400968 -0.0016289973 -0.00069648264 6.3450934e-05 -330.28235 0 764700 -330.28235 -330.28235 -2.139077e-06 -1.088408e-06 1.1360518e-05 -1.6689341e-05 -330.28235 0 764759 -330.28235 -330.28235 -1.3801445e-06 -9.0562155e-07 -7.4231896e-07 -2.492493e-06 -330.28235 0 Loop time of 0.333299 on 1 procs for 467 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282293733 -330.282347477 -330.282347477 Force two-norm initial, final = 0.0857025 3.44254e-09 Force max component initial, final = 0.0732748 3.08851e-09 Final line search alpha, max atom move = 1 3.08851e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28291 | 0.28291 | 0.28291 | 0.0 | 84.88 Neigh | 0.0088615 | 0.0088615 | 0.0088615 | 0.0 | 2.66 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 3.06 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03085 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 764759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764759 -330.28325 -330.28325 -43.10524 -20.416934 -29.897758 -79.001026 -330.28325 0 764800 -330.28329 -330.28329 -0.22256821 -1.4729966 0.18720888 0.61808307 -330.28329 0 764900 -330.28329 -330.28329 -0.69170837 -0.91819115 -1.6705523 0.51361833 -330.28329 0 765000 -330.28329 -330.28329 0.16856473 0.70149128 0.26341684 -0.45921392 -330.28329 0 765100 -330.28329 -330.28329 0.2315157 0.14357115 0.21924405 0.3317319 -330.28329 0 765200 -330.28329 -330.28329 -2.4733835e-07 6.5700898e-05 5.7441244e-05 -0.00012388416 -330.28329 0 765300 -330.28329 -330.28329 7.6957607e-07 8.671049e-07 8.4707589e-07 5.9454742e-07 -330.28329 0 765400 -330.28329 -330.28329 -2.9570463e-09 -1.2383131e-09 -1.4640464e-09 -6.1687793e-09 -330.28329 0 765424 -330.28329 -330.28329 -3.6215697e-11 -6.5052177e-10 -1.7142458e-09 2.2561204e-09 -330.28329 0 Loop time of 0.450942 on 1 procs for 665 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.283245349 -330.283292665 -330.283292665 Force two-norm initial, final = 0.110703 5.94029e-12 Force max component initial, final = 0.097894 2.79566e-12 Final line search alpha, max atom move = 1 2.79566e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38605 | 0.38605 | 0.38605 | 0.0 | 85.61 Neigh | 0.0090437 | 0.0090437 | 0.0090437 | 0.0 | 2.01 Comm | 0.01351 | 0.01351 | 0.01351 | 0.0 | 3.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04165 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 765424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765424 -330.29536 -330.29536 -106.79607 -33.151293 -79.510809 -207.7261 -330.29536 0 765500 -330.29568 -330.29568 -1.1016029 -1.8667489 -0.11657591 -1.3214841 -330.29568 0 765600 -330.29568 -330.29568 0.53130178 -0.045531044 1.1260735 0.51336285 -330.29568 0 765700 -330.29568 -330.29568 0.39129219 0.98115299 0.11752597 0.075197624 -330.29568 0 765800 -330.29568 -330.29568 -0.0085664476 0.11525593 -0.19538247 0.054427191 -330.29568 0 765900 -330.29568 -330.29568 -2.6495189e-05 -0.00025671063 0.00029550726 -0.00011828219 -330.29568 0 766000 -330.29568 -330.29568 -1.677926e-07 -1.8734777e-06 2.8298833e-06 -1.4597834e-06 -330.29568 0 766100 -330.29568 -330.29568 -4.5888627e-08 1.3171774e-07 1.4037778e-08 -2.834214e-07 -330.29568 0 766200 -330.29568 -330.29568 -2.4409427e-08 -2.6410682e-08 2.4095282e-08 -7.091288e-08 -330.29568 0 766249 -330.29568 -330.29568 2.4309897e-09 3.4017888e-09 -1.2302142e-09 5.1213943e-09 -330.29568 0 Loop time of 0.626658 on 1 procs for 825 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295362768 -330.295682695 -330.295682695 Force two-norm initial, final = 0.287066 1.24251e-11 Force max component initial, final = 0.257394 6.34594e-12 Final line search alpha, max atom move = 1 6.34594e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53644 | 0.53644 | 0.53644 | 0.0 | 85.60 Neigh | 0.0085609 | 0.0085609 | 0.0085609 | 0.0 | 1.37 Comm | 0.018917 | 0.018917 | 0.018917 | 0.0 | 3.02 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.14 Other | | 0.06174 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 766249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766249 -330.31782 -330.31782 -145.95211 2.5481382 -123.67147 -316.733 -330.31782 0 766300 -330.31854 -330.31854 -36.082499 -62.161834 -35.379263 -10.706401 -330.31854 0 766400 -330.31858 -330.31858 1.8870822 8.3726456 -1.8671254 -0.84427358 -330.31858 0 766500 -330.31859 -330.31859 0.42327186 -0.16465986 2.0480402 -0.6135647 -330.31859 0 766600 -330.31859 -330.31859 0.29466802 0.33526597 0.23627062 0.31246747 -330.31859 0 766700 -330.31859 -330.31859 -0.025266915 -0.041274614 0.0083183598 -0.042844491 -330.31859 0 766768 -330.31859 -330.31859 0.0088669158 0.010325072 0.0074833276 0.0087923473 -330.31859 0 Loop time of 0.458546 on 1 procs for 519 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 = -330.317815307 -330.318588264 -330.318588264 Force two-norm initial, final = 0.434681 1.92487e-05 Force max component initial, final = 0.39243 1.27905e-05 Final line search alpha, max atom move = 1 1.27905e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35237 | 0.35237 | 0.35237 | 0.0 | 76.85 Neigh | 0.049435 | 0.049435 | 0.049435 | 0.0 | 10.78 Comm | 0.015635 | 0.015635 | 0.015635 | 0.0 | 3.41 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.12 Other | | 0.04047 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766768 -330.34859 -330.34859 -167.48677 66.274145 -162.78373 -405.95072 -330.34859 0 766800 -330.34979 -330.34979 -33.107159 -74.323251 15.531225 -40.529451 -330.34979 0 766900 -330.3499 -330.3499 3.9551665 -0.94577219 2.1329143 10.678357 -330.3499 0 767000 -330.3499 -330.3499 0.10498254 0.052144702 0.61808658 -0.35528366 -330.3499 0 767100 -330.3499 -330.3499 0.1880137 -0.31087726 0.3317805 0.54313785 -330.3499 0 767200 -330.3499 -330.3499 0.024375805 -0.034838344 0.071114469 0.03685129 -330.3499 0 767300 -330.3499 -330.3499 0.011540699 0.10878992 -0.1575587 0.083390882 -330.3499 0 767400 -330.3499 -330.3499 0.010473259 0.01353543 0.046300583 -0.028416237 -330.3499 0 767500 -330.3499 -330.3499 0.0037163317 0.011679895 -0.0024938209 0.0019629208 -330.3499 0 767514 -330.3499 -330.3499 0.000762442 -0.0018355072 -0.0042661885 0.0083890217 -330.3499 0 Loop time of 0.559233 on 1 procs for 746 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348591179 -330.349901548 -330.349901548 Force two-norm initial, final = 0.564921 1.24311e-05 Force max component initial, final = 0.502909 1.03936e-05 Final line search alpha, max atom move = 1 1.03936e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46178 | 0.46178 | 0.46178 | 0.0 | 82.57 Neigh | 0.027453 | 0.027453 | 0.027453 | 0.0 | 4.91 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 3.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.13 Other | | 0.05143 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 80 Dangerous builds = 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 : 767514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767514 -330.38471 -330.38471 -184.13828 121.19866 -198.63618 -474.97733 -330.38471 0 767600 -330.38653 -330.38653 -15.245898 -28.503079 6.6592289 -23.893844 -330.38653 0 767700 -330.38655 -330.38655 -2.1623615 -9.4175083 2.8287872 0.10163671 -330.38655 0 767800 -330.38655 -330.38655 0.13741953 0.43556957 0.26976056 -0.29307153 -330.38655 0 767900 -330.38655 -330.38655 0.013456376 -0.01310909 0.0066856304 0.046792586 -330.38655 0 768000 -330.38655 -330.38655 -0.00018820116 -0.0004935828 -0.00037362735 0.00030260666 -330.38655 0 768100 -330.38655 -330.38655 -3.7527483e-07 -1.0824321e-06 2.190431e-07 -2.624355e-07 -330.38655 0 768200 -330.38655 -330.38655 1.0012254e-09 -1.2029681e-08 -2.75346e-08 4.2567957e-08 -330.38655 0 768222 -330.38655 -330.38655 -8.9812481e-09 -3.0812443e-08 -1.4441762e-08 1.831046e-08 -330.38655 0 Loop time of 0.545347 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384705636 -330.386554183 -330.386554183 Force two-norm initial, final = 0.674183 4.81866e-11 Force max component initial, final = 0.588341 3.81523e-11 Final line search alpha, max atom move = 1 3.81523e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44634 | 0.44634 | 0.44634 | 0.0 | 81.85 Neigh | 0.030806 | 0.030806 | 0.030806 | 0.0 | 5.65 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 3.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05008 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768222 -330.42245 -330.42245 -195.00016 154.92125 -230.28307 -509.63865 -330.42245 0 768300 -330.42464 -330.42464 18.712702 25.04419 18.434892 12.659024 -330.42464 0 768400 -330.42466 -330.42466 -1.4957528 -2.354569 -0.51884688 -1.6138425 -330.42466 0 768500 -330.42467 -330.42467 -2.8717643 -4.389899 -2.8424531 -1.3829406 -330.42467 0 768600 -330.42467 -330.42467 -1.7769005 0.84137131 -2.8616006 -3.3104722 -330.42467 0 768700 -330.42467 -330.42467 0.020488001 0.029570428 0.01144355 0.020450026 -330.42467 0 768800 -330.42467 -330.42467 -0.0010709735 -0.00083738353 -0.00011636738 -0.0022591695 -330.42467 0 768900 -330.42467 -330.42467 0.00070131427 0.0011542231 0.00060242753 0.00034729214 -330.42467 0 769000 -330.42467 -330.42467 -1.5602561e-09 1.1357518e-08 1.1731561e-08 -2.7769847e-08 -330.42467 0 769099 -330.42467 -330.42467 -2.3479173e-09 3.1259963e-10 -4.0000705e-09 -3.3562811e-09 -330.42467 0 Loop time of 0.672222 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 = -330.422454581 -330.424666303 -330.424666303 Force two-norm initial, final = 0.738407 1.1826e-11 Force max component initial, final = 0.63118 4.95384e-12 Final line search alpha, max atom move = 1 4.95384e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55675 | 0.55675 | 0.55675 | 0.0 | 82.82 Neigh | 0.031299 | 0.031299 | 0.031299 | 0.0 | 4.66 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 3.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.12 Other | | 0.06224 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769099 -330.45695 -330.45695 -186.08172 176.09742 -252.80758 -481.53499 -330.45695 0 769100 -330.45709 -330.45709 188.48665 361.67102 133.47472 70.314216 -330.45709 0 769200 -330.45905 -330.45905 3.5306658 6.7563414 -0.51926084 4.354917 -330.45905 0 769300 -330.45906 -330.45906 -0.35218881 0.35661747 0.084177064 -1.497361 -330.45906 0 769400 -330.45906 -330.45906 -0.058693034 -0.044151266 -0.082649601 -0.049278236 -330.45906 0 769500 -330.45906 -330.45906 0.011735285 0.006019841 0.010528713 0.018657301 -330.45906 0 769600 -330.45906 -330.45906 0.0035650231 -0.0068529755 0.018324985 -0.00077693995 -330.45906 0 769700 -330.45906 -330.45906 0.00029187234 0.00026386642 0.00031059126 0.00030115934 -330.45906 0 769800 -330.45906 -330.45906 4.5735192e-05 4.6300937e-05 4.194773e-05 4.895691e-05 -330.45906 0 769900 -330.45906 -330.45906 -4.5739695e-08 -4.2858652e-08 -4.3940909e-08 -5.0419524e-08 -330.45906 0 769949 -330.45906 -330.45906 -6.209073e-10 7.9725373e-10 8.4346329e-10 -3.5034389e-09 -330.45906 0 Loop time of 0.642127 on 1 procs for 850 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456947842 -330.459059792 -330.459059792 Force two-norm initial, final = 0.725941 7.57884e-12 Force max component initial, final = 0.596276 4.33897e-12 Final line search alpha, max atom move = 1 4.33897e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53459 | 0.53459 | 0.53459 | 0.0 | 83.25 Neigh | 0.026923 | 0.026923 | 0.026923 | 0.0 | 4.19 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 3.11 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.12 Other | | 0.05967 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769949 -330.48146 -330.48146 -140.80982 193.49063 -258.03846 -357.88162 -330.48146 0 770000 -330.48276 -330.48276 12.233803 17.505872 4.5221103 14.673428 -330.48276 0 770100 -330.48282 -330.48282 1.6961813 7.4624404 -1.4192291 -0.95466755 -330.48282 0 770200 -330.48282 -330.48282 0.017979963 -0.86315993 0.97530483 -0.058205009 -330.48282 0 770300 -330.48282 -330.48282 -0.003997195 -0.003779111 -0.0040391621 -0.0041733118 -330.48282 0 770400 -330.48282 -330.48282 -5.7575089e-06 8.5909085e-05 6.5812401e-05 -0.00016899401 -330.48282 0 770499 -330.48282 -330.48282 -1.8632621e-06 -2.4431922e-06 -1.3823214e-06 -1.7642725e-06 -330.48282 0 Loop time of 0.404009 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 = -330.481464969 -330.482821976 -330.482821976 Force two-norm initial, final = 0.609198 4.33667e-09 Force max component initial, final = 0.443086 3.02336e-09 Final line search alpha, max atom move = 1 3.02336e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33295 | 0.33295 | 0.33295 | 0.0 | 82.41 Neigh | 0.020614 | 0.020614 | 0.020614 | 0.0 | 5.10 Comm | 0.01286 | 0.01286 | 0.01286 | 0.0 | 3.18 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.03701 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 60 Dangerous builds = 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 : 770499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770499 -330.48808 -330.48808 -49.623462 208.88371 -237.55555 -120.19855 -330.48808 0 770500 -330.48816 -330.48816 119.75804 166.61182 73.098219 119.56409 -330.48816 0 770600 -330.48842 -330.48842 -1.6624656 -0.96043579 -1.6376076 -2.3893532 -330.48842 0 770700 -330.48842 -330.48842 -0.75763624 -1.3679638 -0.75757436 -0.14737058 -330.48842 0 770800 -330.48842 -330.48842 1.218744 2.1734236 0.69583081 0.78697759 -330.48842 0 770900 -330.48842 -330.48842 0.42425293 0.50349606 0.23167529 0.53758743 -330.48842 0 771000 -330.48842 -330.48842 -0.0025444813 -0.014957322 0.013687906 -0.0063640278 -330.48842 0 771100 -330.48842 -330.48842 -0.00040217247 0.0013234567 -0.00032594681 -0.0022040273 -330.48842 0 771127 -330.48842 -330.48842 0.0022310266 0.0025109437 0.0016029589 0.0025791773 -330.48842 0 Loop time of 0.513418 on 1 procs for 628 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488081763 -330.488423876 -330.488423876 Force two-norm initial, final = 0.422423 4.90349e-06 Force max component initial, final = 0.294075 3.19296e-06 Final line search alpha, max atom move = 1 3.19296e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42173 | 0.42173 | 0.42173 | 0.0 | 82.14 Neigh | 0.025392 | 0.025392 | 0.025392 | 0.0 | 4.95 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 3.19 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Other | | 0.04917 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771127 -330.47006 -330.47006 94.020174 239.35627 -199.13974 241.84399 -330.47006 0 771200 -330.47074 -330.47074 -1.8361698 -2.1509162 -3.8295293 0.47193614 -330.47074 0 771300 -330.47075 -330.47075 4.209768 2.5461409 5.2459088 4.8372543 -330.47075 0 771400 -330.47076 -330.47076 0.032662562 -0.014178137 0.049121681 0.063044141 -330.47076 0 771500 -330.47076 -330.47076 -0.054174321 -0.03699255 -0.065497321 -0.060033092 -330.47076 0 771545 -330.47076 -330.47076 0.00013700138 0.00010649531 0.00041917116 -0.00011466234 -330.47076 0 Loop time of 0.345554 on 1 procs for 418 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.470057315 -330.470756954 -330.470756954 Force two-norm initial, final = 0.496168 6.52867e-07 Force max component initial, final = 0.299369 5.19083e-07 Final line search alpha, max atom move = 1 5.19083e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27764 | 0.27764 | 0.27764 | 0.0 | 80.35 Neigh | 0.023873 | 0.023873 | 0.023873 | 0.0 | 6.91 Comm | 0.011284 | 0.011284 | 0.011284 | 0.0 | 3.27 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.13 Other | | 0.03224 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 54 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 : 771545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771545 -330.422 -330.422 312.76392 311.92979 -160.10239 786.46436 -330.422 0 771600 -330.42668 -330.42668 0.29026712 0.038877326 14.690471 -13.858547 -330.42668 0 771700 -330.4268 -330.4268 -3.5192613 7.2347906 -6.0427316 -11.749843 -330.4268 0 771800 -330.42681 -330.42681 -0.73952693 -2.1836702 -1.0953613 1.0604507 -330.42681 0 771900 -330.42681 -330.42681 0.013281376 0.018623534 0.0031079197 0.018112673 -330.42681 0 772000 -330.42681 -330.42681 -0.012934508 -0.014064595 0.0027064572 -0.027445385 -330.42681 0 772100 -330.42681 -330.42681 -8.2547455e-05 -0.0005961774 -5.9361292e-05 0.00040789633 -330.42681 0 772200 -330.42681 -330.42681 0.00033366015 0.00022450596 0.0003279761 0.00044849839 -330.42681 0 772300 -330.42681 -330.42681 -9.7574655e-08 -1.3564681e-06 6.8439836e-07 3.7934574e-07 -330.42681 0 772388 -330.42681 -330.42681 5.4388949e-08 5.628948e-08 1.2625323e-08 9.4252044e-08 -330.42681 0 Loop time of 0.706913 on 1 procs for 843 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422002796 -330.426807929 -330.426807929 Force two-norm initial, final = 1.10052 1.37149e-10 Force max component initial, final = 0.973611 1.16654e-10 Final line search alpha, max atom move = 1 1.16654e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56104 | 0.56104 | 0.56104 | 0.0 | 79.37 Neigh | 0.055584 | 0.055584 | 0.055584 | 0.0 | 7.86 Comm | 0.023419 | 0.023419 | 0.023419 | 0.0 | 3.31 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.12 Other | | 0.06587 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 130 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772388 -330.34873 -330.34873 452.48468 295.48303 -114.7967 1176.7677 -330.34873 0 772400 -330.35711 -330.35711 1.3073863 2.9653595 17.436727 -16.479928 -330.35711 0 772500 -330.35842 -330.35842 -2.0413566 0.96029358 -4.1600403 -2.9243232 -330.35842 0 772600 -330.35842 -330.35842 0.71133592 0.24807373 1.0384269 0.8475071 -330.35842 0 772700 -330.35842 -330.35842 0.49211581 0.85595734 0.11903695 0.50135314 -330.35842 0 772800 -330.35842 -330.35842 -0.014346263 0.052124378 0.04664567 -0.14180884 -330.35842 0 772900 -330.35842 -330.35842 0.007909266 0.041739698 0.049462198 -0.067474098 -330.35842 0 773000 -330.35842 -330.35842 0.0011558938 0.023994329 -0.011776439 -0.0087502078 -330.35842 0 773100 -330.35842 -330.35842 1.3542084e-05 1.247411e-05 1.635181e-05 1.1800332e-05 -330.35842 0 773162 -330.35842 -330.35842 3.1605558e-08 -2.7094711e-07 3.6650181e-07 -7.3802711e-10 -330.35842 0 Loop time of 0.582605 on 1 procs for 774 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 = -330.348725717 -330.358422233 -330.358422233 Force two-norm initial, final = 1.56359 2.15677e-09 Force max component initial, final = 1.45713 4.60104e-10 Final line search alpha, max atom move = 0.5 2.30052e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48037 | 0.48037 | 0.48037 | 0.0 | 82.45 Neigh | 0.028628 | 0.028628 | 0.028628 | 0.0 | 4.91 Comm | 0.018562 | 0.018562 | 0.018562 | 0.0 | 3.19 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.12 Other | | 0.0542 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773162 -330.26022 -330.26022 508.05108 222.65272 -68.418655 1369.9192 -330.26022 0 773200 -330.27224 -330.27224 -68.031287 -66.027942 -66.708266 -71.357653 -330.27224 0 773300 -330.27276 -330.27276 14.977596 -7.190875 14.942368 37.181297 -330.27276 0 773400 -330.27277 -330.27277 0.20140042 0.74553238 0.55397135 -0.69530247 -330.27277 0 773500 -330.27277 -330.27277 0.071644115 -0.41268032 0.4373115 0.19030116 -330.27277 0 773600 -330.27277 -330.27277 -0.0011170412 -0.0040901223 0.0095695893 -0.0088305906 -330.27277 0 773643 -330.27277 -330.27277 -6.664302e-05 0.001110389 -0.0012626086 -4.7709479e-05 -330.27277 0 Loop time of 0.379594 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260218558 -330.272772136 -330.272772136 Force two-norm initial, final = 1.78629 2.30779e-06 Force max component initial, final = 1.69683 1.56469e-06 Final line search alpha, max atom move = 1 1.56469e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29764 | 0.29764 | 0.29764 | 0.0 | 78.41 Neigh | 0.035224 | 0.035224 | 0.035224 | 0.0 | 9.28 Comm | 0.012595 | 0.012595 | 0.012595 | 0.0 | 3.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.03357 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773643 -330.16439 -330.16439 525.45278 149.7501 -25.515307 1452.1236 -330.16439 0 773700 -330.17785 -330.17785 15.701705 40.83289 19.318094 -13.045868 -330.17785 0 773800 -330.17802 -330.17802 -1.2035077 -2.2934436 -2.9493063 1.6322267 -330.17802 0 773900 -330.17802 -330.17802 0.66397511 0.66080597 0.69624842 0.63487093 -330.17802 0 774000 -330.17802 -330.17802 -0.12230428 -0.2337771 -0.3725936 0.23945786 -330.17802 0 774100 -330.17802 -330.17802 -0.03999835 -0.045365043 -0.045756229 -0.028873778 -330.17802 0 774167 -330.17802 -330.17802 0.0045518312 0.0029291949 0.0017516581 0.0089746407 -330.17802 0 Loop time of 0.402313 on 1 procs for 524 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16438685 -330.178021349 -330.178021349 Force two-norm initial, final = 1.87814 1.76839e-05 Force max component initial, final = 1.79928 1.11169e-05 Final line search alpha, max atom move = 1 1.11169e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31984 | 0.31984 | 0.31984 | 0.0 | 79.50 Neigh | 0.032963 | 0.032963 | 0.032963 | 0.0 | 8.19 Comm | 0.013259 | 0.013259 | 0.013259 | 0.0 | 3.30 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.11 Other | | 0.03572 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774167 -330.06811 -330.06811 521.68233 92.943093 8.7950244 1463.3089 -330.06811 0 774200 -330.08099 -330.08099 14.90773 52.681049 -11.683974 3.7261142 -330.08099 0 774300 -330.08149 -330.08149 -0.42468067 -0.88060452 -0.05858768 -0.33484981 -330.08149 0 774400 -330.0815 -330.0815 0.17263459 -0.084619715 0.32900739 0.2735161 -330.0815 0 774500 -330.0815 -330.0815 0.24961517 0.57377506 -0.51355856 0.68862902 -330.0815 0 774600 -330.0815 -330.0815 0.13832189 0.09231519 0.41299076 -0.090340293 -330.0815 0 774700 -330.0815 -330.0815 0.017338249 0.021851132 0.0070170052 0.023146609 -330.0815 0 774800 -330.0815 -330.0815 0.016675948 0.030189185 0.0013432399 0.018495419 -330.0815 0 774900 -330.0815 -330.0815 5.9508418e-05 -0.00064747622 0.00099324752 -0.00016724604 -330.0815 0 775000 -330.0815 -330.0815 -1.1182379e-05 3.1336333e-06 2.2838166e-05 -5.9518936e-05 -330.0815 0 775045 -330.0815 -330.0815 -9.6346481e-07 5.8572148e-06 -2.5164181e-07 -8.4959674e-06 -330.0815 0 Loop time of 0.697283 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.068113244 -330.08149956 -330.08149956 Force two-norm initial, final = 1.8857 1.84702e-08 Force max component initial, final = 1.81381 1.05284e-08 Final line search alpha, max atom move = 1 1.05284e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57619 | 0.57619 | 0.57619 | 0.0 | 82.63 Neigh | 0.031134 | 0.031134 | 0.031134 | 0.0 | 4.47 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 3.18 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.06679 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775045 -329.97668 -329.97668 499.79619 50.63243 31.271425 1417.4847 -329.97668 0 775100 -329.98862 -329.98862 114.40864 179.50811 71.870106 91.847703 -329.98862 0 775200 -329.98883 -329.98883 1.4632413 2.6074169 0.46974146 1.3125656 -329.98883 0 775300 -329.98883 -329.98883 -1.182053 -1.9590079 -0.31771193 -1.269439 -329.98883 0 775400 -329.98883 -329.98883 -0.24028809 -0.30332169 -0.2591792 -0.15836337 -329.98883 0 775500 -329.98883 -329.98883 0.0031611609 0.04896285 -0.024348468 -0.015130899 -329.98883 0 775600 -329.98883 -329.98883 0.0066645131 0.074213751 -0.039028932 -0.01519128 -329.98883 0 775606 -329.98883 -329.98883 0.036692458 -0.014785852 0.10373193 0.021131297 -329.98883 0 Loop time of 0.446635 on 1 procs for 561 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976676378 -329.988833531 -329.988833531 Force two-norm initial, final = 1.82339 0.000140108 Force max component initial, final = 1.75769 0.000128676 Final line search alpha, max atom move = 1 0.000128676 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35037 | 0.35037 | 0.35037 | 0.0 | 78.45 Neigh | 0.041039 | 0.041039 | 0.041039 | 0.0 | 9.19 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 3.37 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.03951 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775606 -329.89338 -329.89338 460.99884 17.049083 42.949947 1322.9975 -329.89338 0 775700 -329.90366 -329.90366 4.9414399 3.8020281 7.7414195 3.2808722 -329.90366 0 775800 -329.90368 -329.90368 0.92514476 1.0869241 -1.0007886 2.6892988 -329.90368 0 775900 -329.90368 -329.90368 1.4299556 -0.27134074 1.3583619 3.2028456 -329.90368 0 776000 -329.90368 -329.90368 0.36242548 0.3940842 0.35224637 0.34094587 -329.90368 0 776100 -329.90368 -329.90368 -0.010736551 -0.00075221564 -0.0020630268 -0.029394411 -329.90368 0 776200 -329.90368 -329.90368 -0.00061415929 0.0024568067 -0.015448331 0.011149046 -329.90368 0 776300 -329.90368 -329.90368 0.00021123245 0.00050161219 0.00025151915 -0.00011943399 -329.90368 0 776400 -329.90368 -329.90368 -6.2726483e-06 -3.2199437e-06 -1.0679085e-05 -4.9189162e-06 -329.90368 0 776426 -329.90368 -329.90368 4.4168658e-07 5.5082243e-07 2.9053422e-07 4.8370308e-07 -329.90368 0 Loop time of 0.602196 on 1 procs for 820 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.893376891 -329.903677193 -329.903677193 Force two-norm initial, final = 1.70032 9.79485e-10 Force max component initial, final = 1.64116 6.83671e-10 Final line search alpha, max atom move = 1 6.83671e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49881 | 0.49881 | 0.49881 | 0.0 | 82.83 Neigh | 0.028751 | 0.028751 | 0.028751 | 0.0 | 4.77 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 3.13 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.12 Other | | 0.05493 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776426 -329.89336 -329.89336 53.267978 20.059367 -22.057792 161.80236 -329.89336 0 776500 -329.89351 -329.89351 0.31152182 2.5527762 -4.0514504 2.4332397 -329.89351 0 776600 -329.89351 -329.89351 -0.81722529 -1.3900436 -0.75694385 -0.30468844 -329.89351 0 776700 -329.89351 -329.89351 0.68555729 0.41670394 0.78458459 0.85538333 -329.89351 0 776800 -329.89351 -329.89351 0.16485667 0.12717378 -0.050880085 0.41827631 -329.89351 0 776900 -329.89351 -329.89351 0.0027565505 -0.0018727492 -0.00080398959 0.01094639 -329.89351 0 777000 -329.89351 -329.89351 0.036950922 0.025517144 0.036824649 0.048510973 -329.89351 0 777100 -329.89351 -329.89351 0.00409191 0.0031209363 0.006187834 0.0029669598 -329.89351 0 777200 -329.89351 -329.89351 -1.4073732e-05 -1.6739712e-05 -9.7847277e-06 -1.5696755e-05 -329.89351 0 777300 -329.89351 -329.89351 -4.3599099e-08 -1.9498219e-08 -5.4874441e-08 -5.6424637e-08 -329.89351 0 777337 -329.89351 -329.89351 -1.0991089e-09 -3.2848301e-09 -9.8802888e-10 9.7553217e-10 -329.89351 0 Loop time of 0.669342 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.893362624 -329.893514216 -329.893514216 Force two-norm initial, final = 0.210201 1.46622e-11 Force max component initial, final = 0.200788 4.29468e-12 Final line search alpha, max atom move = 1 4.29468e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56804 | 0.56804 | 0.56804 | 0.0 | 84.87 Neigh | 0.016361 | 0.016361 | 0.016361 | 0.0 | 2.44 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.05 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06353 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 777337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777337 -329.80941 -329.80941 405.49752 -15.049627 38.157682 1193.3845 -329.80941 0 777400 -329.81745 -329.81745 -20.401511 -25.398167 -6.2878325 -29.518533 -329.81745 0 777500 -329.81757 -329.81757 0.48240031 -1.1402614 1.1957989 1.3916634 -329.81757 0 777600 -329.81757 -329.81757 -0.013842889 0.04880072 -0.24369605 0.15336667 -329.81757 0 777700 -329.81757 -329.81757 -0.0022244756 -0.0089999255 -0.00073209523 0.0030585938 -329.81757 0 777800 -329.81757 -329.81757 0.00071258714 0.0040775367 -0.00096663803 -0.0009731372 -329.81757 0 777900 -329.81757 -329.81757 -3.7524488e-06 7.7307942e-06 3.2777118e-06 -2.2265852e-05 -329.81757 0 778000 -329.81757 -329.81757 -7.551645e-06 -1.0518783e-05 -7.0983805e-06 -5.0377715e-06 -329.81757 0 778100 -329.81757 -329.81757 2.5726551e-08 2.9294238e-08 2.7468413e-08 2.0417003e-08 -329.81757 0 778200 -329.81757 -329.81757 -1.4657342e-08 -1.1382926e-08 -4.7852409e-09 -2.780386e-08 -329.81757 0 778235 -329.81757 -329.81757 5.1520873e-09 1.0472654e-09 3.7307818e-09 1.0678215e-08 -329.81757 0 Loop time of 0.723712 on 1 procs for 898 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 = -329.809412434 -329.817574539 -329.817574539 Force two-norm initial, final = 1.533 1.41295e-11 Force max component initial, final = 1.48099 1.32499e-11 Final line search alpha, max atom move = 1 1.32499e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59236 | 0.59236 | 0.59236 | 0.0 | 81.85 Neigh | 0.038836 | 0.038836 | 0.038836 | 0.0 | 5.37 Comm | 0.022416 | 0.022416 | 0.022416 | 0.0 | 3.10 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.12 Other | | 0.06903 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778235 -329.7453 -329.7453 341.03046 -45.531912 34.812429 1033.8109 -329.7453 0 778300 -329.75128 -329.75128 -15.115978 -12.021371 -20.475226 -12.851337 -329.75128 0 778400 -329.75135 -329.75135 0.55448942 -0.06013942 0.28798733 1.4356203 -329.75135 0 778500 -329.75135 -329.75135 -0.3128183 -0.33880132 0.23687758 -0.83653117 -329.75135 0 778600 -329.75135 -329.75135 -0.68564763 -0.91015418 -0.77898848 -0.36780022 -329.75135 0 778700 -329.75135 -329.75135 -0.10670183 -0.094993754 -0.13208324 -0.093028498 -329.75135 0 778800 -329.75135 -329.75135 0.0037593561 0.048276897 0.048033171 -0.085032001 -329.75135 0 778900 -329.75135 -329.75135 0.014824195 0.012514022 0.06554632 -0.033587758 -329.75135 0 778996 -329.75135 -329.75135 -0.0028340156 -0.0043985134 -0.0075115351 0.0034080016 -329.75135 0 Loop time of 0.553867 on 1 procs for 761 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.74529879 -329.751345831 -329.751345831 Force two-norm initial, final = 1.32884 1.3614e-05 Force max component initial, final = 1.28338 9.32713e-06 Final line search alpha, max atom move = 1 9.32713e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46254 | 0.46254 | 0.46254 | 0.0 | 83.51 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 4.21 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 3.11 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.13 Other | | 0.04995 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778996 -329.69064 -329.69064 279.40689 -59.462744 31.73237 865.95104 -329.69064 0 779000 -329.69172 -329.69172 -257.32509 -494.09474 -647.12863 369.24809 -329.69172 0 779100 -329.69486 -329.69486 -8.9098319 5.7610853 -21.208872 -11.281709 -329.69486 0 779200 -329.69486 -329.69486 -1.0170673 -1.969586 -0.55442204 -0.52719404 -329.69486 0 779300 -329.69486 -329.69486 -0.44991007 -0.43510799 0.12057779 -1.0352 -329.69486 0 779400 -329.69486 -329.69486 -0.13571536 -0.22318114 -0.15362351 -0.030341426 -329.69486 0 779500 -329.69486 -329.69486 -0.017157587 -0.047335062 -0.0049601087 0.00082241047 -329.69486 0 779600 -329.69486 -329.69486 -0.00938496 -0.0058308199 0.032979459 -0.055303519 -329.69486 0 779700 -329.69486 -329.69486 -5.0046263e-06 -0.0058041081 0.0041314101 0.001657684 -329.69486 0 779800 -329.69486 -329.69486 2.3815703e-07 1.0166832e-06 1.6028379e-06 -1.90505e-06 -329.69486 0 779900 -329.69486 -329.69486 9.0811467e-09 2.1289883e-09 -1.178971e-08 3.6904162e-08 -329.69486 0 779917 -329.69486 -329.69486 4.6250698e-09 5.8833969e-10 3.4341994e-09 9.8526703e-09 -329.69486 0 Loop time of 0.651634 on 1 procs for 921 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 = -329.690643764 -329.694864071 -329.694864071 Force two-norm initial, final = 1.11446 1.34515e-11 Force max component initial, final = 1.0753 1.22335e-11 Final line search alpha, max atom move = 1 1.22335e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54551 | 0.54551 | 0.54551 | 0.0 | 83.71 Neigh | 0.026514 | 0.026514 | 0.026514 | 0.0 | 4.07 Comm | 0.019962 | 0.019962 | 0.019962 | 0.0 | 3.06 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.13 Other | | 0.05866 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779917 -329.64555 -329.64555 222.34089 -56.140806 27.758552 695.40491 -329.64555 0 780000 -329.64826 -329.64826 -2.9132997 -6.1978101 -2.7991291 0.25704 -329.64826 0 780100 -329.64828 -329.64828 0.60345886 0.30540018 1.0603135 0.44466294 -329.64828 0 780200 -329.64828 -329.64828 -0.36945301 -0.97113374 -1.2851153 1.14789 -329.64828 0 780300 -329.64828 -329.64828 0.00027885376 -0.00048043739 0.0016092665 -0.0002922678 -329.64828 0 780400 -329.64828 -329.64828 -1.5467655e-06 -1.1908072e-05 -6.4615645e-06 1.372934e-05 -329.64828 0 780500 -329.64828 -329.64828 -3.1012225e-07 -3.1584534e-07 -3.2458711e-07 -2.8993431e-07 -329.64828 0 780600 -329.64828 -329.64828 -1.7269966e-08 -2.719348e-08 -8.0111126e-09 -1.6605305e-08 -329.64828 0 780628 -329.64828 -329.64828 3.2675157e-10 -3.8431282e-09 -3.6290002e-09 8.4523831e-09 -329.64828 0 Loop time of 0.506263 on 1 procs for 711 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645548748 -329.64827596 -329.64827596 Force two-norm initial, final = 0.895807 2.12535e-11 Force max component initial, final = 0.863729 1.04976e-11 Final line search alpha, max atom move = 1 1.04976e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42213 | 0.42213 | 0.42213 | 0.0 | 83.38 Neigh | 0.023146 | 0.023146 | 0.023146 | 0.0 | 4.57 Comm | 0.015642 | 0.015642 | 0.015642 | 0.0 | 3.09 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.04466 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780628 -329.61038 -329.61038 170.89896 -35.15047 21.699839 526.14751 -329.61038 0 780700 -329.61193 -329.61193 -1.9154299 1.3085975 -2.0717006 -4.9831868 -329.61193 0 780800 -329.61196 -329.61196 -2.7744354 -2.7335906 -5.6856682 0.095952627 -329.61196 0 780900 -329.61196 -329.61196 -1.1320219 -2.5247564 -2.4350772 1.5637681 -329.61196 0 781000 -329.61196 -329.61196 0.16193763 0.31813643 0.20416032 -0.036483853 -329.61196 0 781100 -329.61196 -329.61196 0.015813431 -0.025469635 0.012534125 0.060375802 -329.61196 0 781200 -329.61196 -329.61196 -0.004303379 -0.0071796117 0.00094955703 -0.0066800824 -329.61196 0 781246 -329.61196 -329.61196 0.0028540301 0.0020993406 0.0035327673 0.0029299825 -329.61196 0 Loop time of 0.459467 on 1 procs for 618 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.610382722 -329.61195964 -329.61195964 Force two-norm initial, final = 0.677244 6.47546e-06 Force max component initial, final = 0.653629 4.38928e-06 Final line search alpha, max atom move = 1 4.38928e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37898 | 0.37898 | 0.37898 | 0.0 | 82.48 Neigh | 0.023516 | 0.023516 | 0.023516 | 0.0 | 5.12 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 3.19 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.04164 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 781246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781246 -329.58586 -329.58586 123.15599 -3.8199618 14.154128 359.1338 -329.58586 0 781300 -329.5866 -329.5866 -1.1152659 9.3430509 -9.7250356 -2.9638129 -329.5866 0 781400 -329.58661 -329.58661 1.2446039 2.2543048 0.32449083 1.1550162 -329.58661 0 781500 -329.58661 -329.58661 0.72774351 0.30743842 0.82934244 1.0464497 -329.58661 0 781600 -329.58661 -329.58661 -4.3614723 -4.8271131 -2.6939608 -5.5633428 -329.58661 0 781700 -329.58661 -329.58661 0.19700556 0.083168781 0.21525256 0.29259535 -329.58661 0 781800 -329.58661 -329.58661 0.022939656 0.023987394 0.023078189 0.021753385 -329.58661 0 781900 -329.58661 -329.58661 0.0013931177 0.017781098 -0.010840369 -0.0027613763 -329.58661 0 782000 -329.58661 -329.58661 -1.258128e-05 -8.9891037e-05 3.4337153e-05 1.7810044e-05 -329.58661 0 782040 -329.58661 -329.58661 -1.2379373e-07 -4.8715062e-06 2.4526309e-06 2.047494e-06 -329.58661 0 Loop time of 0.582494 on 1 procs for 794 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 = -329.585858106 -329.58660895 -329.58660895 Force two-norm initial, final = 0.461482 1.42137e-08 Force max component initial, final = 0.446217 6.05355e-09 Final line search alpha, max atom move = 1 6.05355e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49723 | 0.49723 | 0.49723 | 0.0 | 85.36 Neigh | 0.012461 | 0.012461 | 0.012461 | 0.0 | 2.14 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 2.99 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.13 Other | | 0.05448 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782040 -329.57285 -329.57285 70.246405 14.335961 6.61199 189.79126 -329.57285 0 782100 -329.57307 -329.57307 3.0652052 -0.21090561 2.4681064 6.9384149 -329.57307 0 782200 -329.57307 -329.57307 0.3993678 1.2793378 0.97318311 -1.0544176 -329.57307 0 782300 -329.57308 -329.57308 0.46358039 -0.46635731 0.85958881 0.99750966 -329.57308 0 782400 -329.57308 -329.57308 0.052264149 0.042487157 0.080455605 0.033849683 -329.57308 0 782500 -329.57308 -329.57308 0.020186259 -0.037881937 0.064938647 0.033502067 -329.57308 0 782600 -329.57308 -329.57308 0.0026103746 -0.00014989357 0.0046909775 0.0032900399 -329.57308 0 782700 -329.57308 -329.57308 0.00014606605 1.3414646e-05 0.00032457735 0.00010020616 -329.57308 0 782800 -329.57308 -329.57308 -8.5667905e-09 -6.9409744e-08 6.2156365e-08 -1.8446993e-08 -329.57308 0 782810 -329.57308 -329.57308 3.3966119e-08 1.8594675e-07 -5.535225e-07 4.6947411e-07 -329.57308 0 Loop time of 0.610833 on 1 procs for 770 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572851876 -329.573075399 -329.573075399 Force two-norm initial, final = 0.244889 9.38633e-10 Force max component initial, final = 0.235839 6.87867e-10 Final line search alpha, max atom move = 1 6.87867e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51526 | 0.51526 | 0.51526 | 0.0 | 84.35 Neigh | 0.010635 | 0.010635 | 0.010635 | 0.0 | 1.74 Comm | 0.031795 | 0.031795 | 0.031795 | 0.0 | 5.21 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.12 Other | | 0.05228 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 782810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782810 -329.5719 -329.5719 5.9403457 2.868688 -0.4857668 15.438116 -329.5719 0 782900 -329.57192 -329.57192 -0.55381568 0.12546449 -0.79030186 -0.99660967 -329.57192 0 783000 -329.57192 -329.57192 0.0025266665 0.011748116 -0.0044295098 0.00026139312 -329.57192 0 783100 -329.57192 -329.57192 -0.0022891982 -0.0019086523 -0.0043096089 -0.00064933343 -329.57192 0 783200 -329.57192 -329.57192 -7.053271e-05 -0.00021142923 5.2987945e-05 -5.315685e-05 -329.57192 0 783300 -329.57192 -329.57192 -5.1445353e-09 -3.1434782e-08 4.691404e-08 -3.0912864e-08 -329.57192 0 783349 -329.57192 -329.57192 -6.4258183e-10 -8.5768709e-09 7.6438438e-09 -9.9471838e-10 -329.57192 0 Loop time of 0.377632 on 1 procs for 539 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571904062 -329.571919477 -329.571919477 Force two-norm initial, final = 0.0255602 1.47359e-11 Force max component initial, final = 0.019185 1.06585e-11 Final line search alpha, max atom move = 1 1.06585e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32482 | 0.32482 | 0.32482 | 0.0 | 86.02 Neigh | 0.0051858 | 0.0051858 | 0.0051858 | 0.0 | 1.37 Comm | 0.011444 | 0.011444 | 0.011444 | 0.0 | 3.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.13 Other | | 0.0356 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 783349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783349 -329.58304 -329.58304 -58.539953 -13.197318 -7.6268407 -154.7957 -329.58304 0 783400 -329.5832 -329.5832 3.004864 1.4641666 2.8723599 4.6780654 -329.5832 0 783500 -329.5832 -329.5832 0.86886835 0.83993445 -0.24091444 2.007585 -329.5832 0 783600 -329.5832 -329.5832 0.42901366 0.448108 0.19566807 0.6432649 -329.5832 0 783700 -329.5832 -329.5832 0.048382404 0.12459045 0.02666392 -0.0061071534 -329.5832 0 783800 -329.5832 -329.5832 -0.0025105184 -0.0028220591 -0.0023349519 -0.0023745442 -329.5832 0 783900 -329.5832 -329.5832 -0.0003020125 5.9348735e-05 -8.1867436e-05 -0.00088351879 -329.5832 0 784000 -329.5832 -329.5832 -1.6082325e-07 -9.7787507e-07 -3.1464909e-07 8.1005441e-07 -329.5832 0 784100 -329.5832 -329.5832 -2.8642821e-07 -3.595977e-07 -1.8027726e-07 -3.1940968e-07 -329.5832 0 784200 -329.5832 -329.5832 3.6539851e-09 5.8150414e-09 2.8886831e-09 2.2582308e-09 -329.5832 0 784267 -329.5832 -329.5832 -5.1833243e-09 1.2321805e-09 -4.3693346e-09 -1.2412819e-08 -329.5832 0 Loop time of 0.627089 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.583042671 -329.583200261 -329.583200261 Force two-norm initial, final = 0.200125 1.65245e-11 Force max component initial, final = 0.192366 1.54255e-11 Final line search alpha, max atom move = 1 1.54255e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54195 | 0.54195 | 0.54195 | 0.0 | 86.42 Neigh | 0.0068171 | 0.0068171 | 0.0068171 | 0.0 | 1.09 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.12 Other | | 0.05869 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 784267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784267 -329.60586 -329.60586 -109.55967 -2.3410198 -15.219077 -311.11891 -329.60586 0 784300 -329.60644 -329.60644 1.2779268 4.0806898 4.1317443 -4.3786536 -329.60644 0 784400 -329.60647 -329.60647 -0.38742692 0.21853778 -0.60218096 -0.77863756 -329.60647 0 784500 -329.60647 -329.60647 -0.19026003 -0.17836817 -0.32018404 -0.07222787 -329.60647 0 784600 -329.60647 -329.60647 -0.0018062698 6.7715026e-05 -0.0035138805 -0.0019726441 -329.60647 0 784700 -329.60647 -329.60647 -4.8555861e-08 6.7593496e-06 -9.1108234e-06 2.2058062e-06 -329.60647 0 Loop time of 0.366056 on 1 procs for 433 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 = -329.605862902 -329.606471378 -329.606471378 Force two-norm initial, final = 0.400079 1.49249e-08 Force max component initial, final = 0.386609 1.13204e-08 Final line search alpha, max atom move = 1 1.13204e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31094 | 0.31094 | 0.31094 | 0.0 | 84.94 Neigh | 0.014318 | 0.014318 | 0.014318 | 0.0 | 3.91 Comm | 0.010315 | 0.010315 | 0.010315 | 0.0 | 2.82 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.12 Other | | 0.02998 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 784700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784700 -329.63963 -329.63963 -151.09362 26.46335 -22.809675 -456.93454 -329.63963 0 784800 -329.64094 -329.64094 4.0376978 7.0613363 3.2260416 1.8257154 -329.64094 0 784900 -329.64095 -329.64095 -0.26816131 0.12356211 -0.6695731 -0.25847295 -329.64095 0 785000 -329.64095 -329.64095 -0.18582725 -0.15931563 -0.055039902 -0.34312622 -329.64095 0 785100 -329.64095 -329.64095 0.036893609 0.043086899 0.040815174 0.026778753 -329.64095 0 785200 -329.64095 -329.64095 0.023549468 0.071568751 -0.027815282 0.026894936 -329.64095 0 785285 -329.64095 -329.64095 -0.0060072438 -0.0085424432 -0.0043850526 -0.0050942355 -329.64095 0 Loop time of 0.431047 on 1 procs for 585 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 = -329.639625159 -329.640951395 -329.640951395 Force two-norm initial, final = 0.588296 1.61056e-05 Force max component initial, final = 0.567746 1.06119e-05 Final line search alpha, max atom move = 1 1.06119e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3573 | 0.3573 | 0.3573 | 0.0 | 82.89 Neigh | 0.020833 | 0.020833 | 0.020833 | 0.0 | 4.83 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 3.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.11 Other | | 0.039 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785285 -329.68369 -329.68369 -194.12794 47.577323 -28.908 -601.05315 -329.68369 0 785300 -329.68579 -329.68579 -21.35126 -19.811539 -30.196155 -14.046084 -329.68579 0 785400 -329.68602 -329.68602 -3.8444276 -3.8384895 -4.788439 -2.9063543 -329.68602 0 785500 -329.68603 -329.68603 -1.3054812 -0.68423732 -1.911914 -1.3202922 -329.68603 0 785600 -329.68603 -329.68603 -0.057786187 -0.04622458 -0.038023485 -0.089110496 -329.68603 0 785700 -329.68603 -329.68603 0.30098331 0.31434572 0.2945352 0.294069 -329.68603 0 785800 -329.68603 -329.68603 -0.0011779277 -0.0034465691 0.00025813566 -0.00034534959 -329.68603 0 785900 -329.68603 -329.68603 0.0019089158 0.0044451483 0.0020815989 -0.00079999962 -329.68603 0 786000 -329.68603 -329.68603 7.6497304e-06 0.00024617903 -4.4940888e-05 -0.00017828895 -329.68603 0 786100 -329.68603 -329.68603 2.1001563e-08 1.2956378e-07 7.98301e-08 -1.4638919e-07 -329.68603 0 786137 -329.68603 -329.68603 -3.1063231e-10 -1.0064053e-08 -2.1034348e-09 1.1235591e-08 -329.68603 0 Loop time of 0.639054 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683692179 -329.686025338 -329.686025338 Force two-norm initial, final = 0.774528 2.51563e-11 Force max component initial, final = 0.746707 1.39592e-11 Final line search alpha, max atom move = 1 1.39592e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53143 | 0.53143 | 0.53143 | 0.0 | 83.16 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 4.46 Comm | 0.019942 | 0.019942 | 0.019942 | 0.0 | 3.12 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.12 Other | | 0.05826 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786137 -329.73788 -329.73788 -242.80571 50.766161 -32.444392 -746.73889 -329.73788 0 786200 -329.74149 -329.74149 2.6629683 -4.0890614 6.1168823 5.9610838 -329.74149 0 786300 -329.74155 -329.74155 -3.9962291 1.1796724 -2.2873578 -10.881002 -329.74155 0 786400 -329.74155 -329.74155 -0.067204716 -0.22465323 -0.76621338 0.78925246 -329.74155 0 786500 -329.74155 -329.74155 -0.353352 -0.23713092 -0.51670539 -0.30621969 -329.74155 0 786600 -329.74155 -329.74155 -0.21517465 0.10669363 -0.1455963 -0.6066213 -329.74155 0 786700 -329.74155 -329.74155 -0.030930732 -0.013402051 0.025036379 -0.10442652 -329.74155 0 786800 -329.74155 -329.74155 -0.0123285 -0.048262942 -0.024742328 0.03601977 -329.74155 0 786891 -329.74155 -329.74155 -0.00023946973 -0.017367362 -0.0019691281 0.018618081 -329.74155 0 Loop time of 0.596758 on 1 procs for 754 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737881261 -329.741548122 -329.741548122 Force two-norm initial, final = 0.960869 4.37971e-05 Force max component initial, final = 0.927524 2.31275e-05 Final line search alpha, max atom move = 1 2.31275e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49361 | 0.49361 | 0.49361 | 0.0 | 82.72 Neigh | 0.036524 | 0.036524 | 0.036524 | 0.0 | 6.12 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 2.95 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.04828 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786891 -329.80248 -329.80248 -295.66188 37.71324 -34.03053 -890.66835 -329.80248 0 786900 -329.80665 -329.80665 -63.894089 -49.165211 -127.87327 -14.643787 -329.80665 0 787000 -329.80779 -329.80779 -7.4815273 -12.356043 -2.1520974 -7.9364416 -329.80779 0 787100 -329.8078 -329.8078 -0.76472349 0.50635865 -2.0912029 -0.70932622 -329.8078 0 787200 -329.8078 -329.8078 -0.060393943 -0.067470052 0.01296526 -0.12667704 -329.8078 0 787300 -329.8078 -329.8078 0.0036136817 -0.006983853 0.0059962589 0.011828639 -329.8078 0 787400 -329.8078 -329.8078 7.3895147e-05 -0.00046050525 -0.00021065855 0.00089284924 -329.8078 0 787500 -329.8078 -329.8078 2.10821e-06 -1.0923998e-05 -3.9530023e-05 5.6778651e-05 -329.8078 0 787600 -329.8078 -329.8078 2.0145656e-06 2.6478318e-06 1.2819924e-06 2.1138726e-06 -329.8078 0 787602 -329.8078 -329.8078 5.0446015e-09 1.500765e-08 2.4043353e-08 -2.3917199e-08 -329.8078 0 Loop time of 0.518264 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802477691 -329.807802738 -329.807802738 Force two-norm initial, final = 1.14386 7.55947e-10 Force max component initial, final = 1.10604 1.98642e-10 Final line search alpha, max atom move = 1 1.98642e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.424 | 0.424 | 0.424 | 0.0 | 81.81 Neigh | 0.032084 | 0.032084 | 0.032084 | 0.0 | 6.19 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 3.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.11 Other | | 0.04515 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787602 -329.87801 -329.87801 -348.59981 11.733202 -35.135801 -1022.3968 -329.87801 0 787700 -329.88518 -329.88518 9.5665362 8.2280027 -5.3091064 25.780712 -329.88518 0 787800 -329.88522 -329.88522 -0.45832396 -0.86917144 -0.57906342 0.073262973 -329.88522 0 787900 -329.88522 -329.88522 0.018944963 -0.026300739 0.23004603 -0.1469104 -329.88522 0 788000 -329.88522 -329.88522 0.08796729 0.073667762 0.090954846 0.099279261 -329.88522 0 788100 -329.88522 -329.88522 0.016347299 0.032156418 0.05840938 -0.041523902 -329.88522 0 788200 -329.88522 -329.88522 -0.0073359988 0.04568698 -4.604922e-05 -0.067648927 -329.88522 0 788300 -329.88522 -329.88522 -0.0031535614 0.0016145622 0.01808495 -0.029160196 -329.88522 0 788400 -329.88522 -329.88522 0.00044488252 0.0035244839 -0.0063380375 0.0041482012 -329.88522 0 788500 -329.88522 -329.88522 5.2853179e-05 5.6663804e-05 6.6724341e-05 3.5171393e-05 -329.88522 0 788600 -329.88522 -329.88522 8.4563246e-08 1.6040748e-08 1.2370934e-06 -9.9944445e-07 -329.88522 0 788655 -329.88522 -329.88522 -2.2875619e-08 -2.6586877e-08 -1.8074634e-08 -2.3965345e-08 -329.88522 0 Loop time of 0.789175 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878007521 -329.885218924 -329.885218924 Force two-norm initial, final = 1.31188 8.04536e-11 Force max component initial, final = 1.26926 3.29901e-11 Final line search alpha, max atom move = 1 3.29901e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65291 | 0.65291 | 0.65291 | 0.0 | 82.73 Neigh | 0.039217 | 0.039217 | 0.039217 | 0.0 | 4.97 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 3.10 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.12 Other | | 0.07143 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788655 -329.96465 -329.96465 -393.17543 -19.968139 -34.774703 -1124.7834 -329.96465 0 788700 -329.97339 -329.97339 11.153952 103.57635 -28.794485 -41.320009 -329.97339 0 788800 -329.97371 -329.97371 1.8331974 7.2264189 -1.5873667 -0.13945993 -329.97371 0 788900 -329.97372 -329.97372 0.93574674 -0.029948015 0.9600209 1.8771673 -329.97372 0 789000 -329.97372 -329.97372 0.073409194 0.051041016 0.39145108 -0.22226451 -329.97372 0 789100 -329.97372 -329.97372 -0.064655729 0.035179112 -0.1800989 -0.0490474 -329.97372 0 789200 -329.97372 -329.97372 -0.036232982 -0.033073726 -0.063022049 -0.012603172 -329.97372 0 789300 -329.97372 -329.97372 -0.040533275 -0.064801096 -0.02506773 -0.031730999 -329.97372 0 789400 -329.97372 -329.97372 -0.014048592 -0.06665491 0.042036843 -0.017527709 -329.97372 0 789500 -329.97372 -329.97372 -5.0102454e-05 -3.1947123e-05 -7.3912078e-05 -4.444816e-05 -329.97372 0 789592 -329.97372 -329.97372 -1.2428585e-05 -1.6003403e-05 -8.5559368e-06 -1.2726414e-05 -329.97372 0 Loop time of 0.708298 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964649458 -329.973718788 -329.973718788 Force two-norm initial, final = 1.44434 3.01177e-08 Force max component initial, final = 1.3959 1.98501e-08 Final line search alpha, max atom move = 1 1.98501e-08 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57976 | 0.57976 | 0.57976 | 0.0 | 81.85 Neigh | 0.041961 | 0.041961 | 0.041961 | 0.0 | 5.92 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 3.15 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.13 Other | | 0.06319 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789592 -330.06115 -330.06115 -419.26774 -47.114637 -27.365748 -1183.3228 -330.06115 0 789600 -330.06949 -330.06949 19.806064 48.771693 46.627147 -35.98065 -330.06949 0 789700 -330.07169 -330.07169 -30.572842 -48.378583 17.874797 -61.214739 -330.07169 0 789800 -330.07171 -330.07171 0.34218823 -0.15755253 0.35816997 0.82594723 -330.07171 0 789900 -330.07171 -330.07171 0.30322595 0.54370675 0.055803326 0.31016778 -330.07171 0 790000 -330.07171 -330.07171 -1.5410357 -1.4564299 -2.4765942 -0.69008302 -330.07171 0 790100 -330.07171 -330.07171 -0.32223667 -0.33411278 -0.29748635 -0.33511087 -330.07171 0 790200 -330.07171 -330.07171 0.060157731 0.090485612 -0.11633278 0.20632037 -330.07171 0 790300 -330.07171 -330.07171 0.048719773 0.12669122 0.084276753 -0.064808651 -330.07171 0 790400 -330.07171 -330.07171 0.00095444541 0.00026083045 0.0014030059 0.0011994999 -330.07171 0 790471 -330.07171 -330.07171 0.00015616844 6.0945852e-05 0.00022870214 0.00017885733 -330.07171 0 Loop time of 0.637699 on 1 procs for 879 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.061149087 -330.071709957 -330.071709957 Force two-norm initial, final = 1.52231 3.83004e-07 Force max component initial, final = 1.46801 2.83617e-07 Final line search alpha, max atom move = 1 2.83617e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5262 | 0.5262 | 0.5262 | 0.0 | 82.52 Neigh | 0.034503 | 0.034503 | 0.034503 | 0.0 | 5.41 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.13 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.05614 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790471 -330.16396 -330.16396 -423.36471 -68.700337 -7.8204069 -1193.5734 -330.16396 0 790500 -330.17479 -330.17479 84.219927 65.791585 16.894487 169.97371 -330.17479 0 790600 -330.17536 -330.17536 -5.3801661 -3.0900758 -12.113969 -0.93645323 -330.17536 0 790700 -330.17538 -330.17538 -0.39313606 -0.34457468 -0.46081443 -0.37401909 -330.17538 0 790800 -330.17538 -330.17538 -0.43385714 -0.96781914 0.56578866 -0.89954094 -330.17538 0 790900 -330.17538 -330.17538 -0.11721813 0.05250244 -0.50138468 0.097227841 -330.17538 0 791000 -330.17538 -330.17538 -0.063665951 -0.2031453 -0.012848286 0.024995733 -330.17538 0 791100 -330.17538 -330.17538 -0.030029367 0.08934436 -0.1305953 -0.048837159 -330.17538 0 791200 -330.17538 -330.17538 -0.00047514298 -1.8929752e-05 -0.00032701219 -0.001079487 -330.17538 0 791300 -330.17538 -330.17538 -6.4250363e-06 9.8080505e-06 -5.1247183e-06 -2.3958441e-05 -330.17538 0 791400 -330.17538 -330.17538 1.6992084e-06 1.6268431e-06 1.7994002e-06 1.6713819e-06 -330.17538 0 791500 -330.17538 -330.17538 -9.7575948e-10 2.6954306e-09 -7.7707039e-09 2.1479948e-09 -330.17538 0 791590 -330.17538 -330.17538 2.3988739e-09 1.1895692e-08 -1.1172724e-09 -3.5817984e-09 -330.17538 0 Loop time of 0.834014 on 1 procs for 1119 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163962737 -330.17538206 -330.17538206 Force two-norm initial, final = 1.53899 1.67045e-11 Force max component initial, final = 1.48016 1.47435e-11 Final line search alpha, max atom move = 1 1.47435e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66853 | 0.66853 | 0.66853 | 0.0 | 80.16 Neigh | 0.046942 | 0.046942 | 0.046942 | 0.0 | 5.63 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 3.02 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.12 Other | | 0.09183 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791590 -330.26729 -330.26729 -407.00439 -93.154209 24.011066 -1151.87 -330.26729 0 791600 -330.27648 -330.27648 119.46235 -114.35227 142.91318 329.82614 -330.27648 0 791700 -330.27865 -330.27865 9.5261387 29.754875 5.9373551 -7.1138143 -330.27865 0 791800 -330.2787 -330.2787 0.27007315 0.87393261 -0.59941171 0.53569853 -330.2787 0 791900 -330.2787 -330.2787 -0.30643099 -0.62622047 0.71758762 -1.0106601 -330.2787 0 792000 -330.2787 -330.2787 -0.047971266 -0.00011784438 -0.43681354 0.29301758 -330.2787 0 792100 -330.2787 -330.2787 -0.18205948 -0.056174265 -0.35130936 -0.1386948 -330.2787 0 792200 -330.2787 -330.2787 -0.073594192 -0.032026111 -0.099578117 -0.089178348 -330.2787 0 792300 -330.2787 -330.2787 0.004609053 0.0041664331 0.0037224423 0.0059382834 -330.2787 0 792377 -330.2787 -330.2787 1.8570403e-08 -5.6652117e-07 -1.1959452e-06 1.8181775e-06 -330.2787 0 Loop time of 0.59915 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267288422 -330.278699594 -330.278699594 Force two-norm initial, final = 1.4901 1.03312e-08 Force max component initial, final = 1.42793 2.57736e-09 Final line search alpha, max atom move = 1 2.57736e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48572 | 0.48572 | 0.48572 | 0.0 | 81.07 Neigh | 0.040929 | 0.040929 | 0.040929 | 0.0 | 6.83 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.17 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05268 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792377 -330.36362 -330.36362 -370.16771 -127.80409 63.203706 -1045.9027 -330.36362 0 792400 -330.37313 -330.37313 -19.794133 97.336282 -88.202418 -68.516263 -330.37313 0 792500 -330.37387 -330.37387 -3.5395519 -6.5209846 2.3858685 -6.4835397 -330.37387 0 792600 -330.37388 -330.37388 0.29028993 0.59637579 -0.057848731 0.33234275 -330.37388 0 792700 -330.37388 -330.37388 -0.012572466 -0.092513009 0.013301371 0.04149424 -330.37388 0 792800 -330.37388 -330.37388 -0.0012668094 -0.11107708 0.063811147 0.043465505 -330.37388 0 792900 -330.37388 -330.37388 7.0221151e-05 8.0488558e-06 -5.4518557e-06 0.00020806645 -330.37388 0 793000 -330.37388 -330.37388 1.3627382e-06 -1.7321639e-06 4.7366417e-05 -4.1546038e-05 -330.37388 0 793100 -330.37388 -330.37388 -1.690846e-06 6.2064626e-07 1.973379e-08 -5.7129179e-06 -330.37388 0 793200 -330.37388 -330.37388 -1.1787805e-07 -9.9034706e-08 -1.1207571e-07 -1.4252374e-07 -330.37388 0 793208 -330.37388 -330.37388 -3.659518e-10 -1.9115676e-08 6.3056268e-09 1.1712194e-08 -330.37388 0 Loop time of 0.58746 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36362299 -330.373883338 -330.373883338 Force two-norm initial, final = 1.36222 3.15603e-11 Force max component initial, final = 1.29613 2.36777e-11 Final line search alpha, max atom move = 1 2.36777e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48429 | 0.48429 | 0.48429 | 0.0 | 82.44 Neigh | 0.032951 | 0.032951 | 0.032951 | 0.0 | 5.61 Comm | 0.018258 | 0.018258 | 0.018258 | 0.0 | 3.11 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.05112 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793208 -330.44464 -330.44464 -304.63483 -165.9349 104.46416 -852.43376 -330.44464 0 793300 -330.45227 -330.45227 14.144134 22.094583 0.23212505 20.105695 -330.45227 0 793400 -330.45233 -330.45233 10.365075 11.234586 7.8521599 12.008478 -330.45233 0 793500 -330.45234 -330.45234 0.24851594 0.18764233 0.27245463 0.28545086 -330.45234 0 793600 -330.45234 -330.45234 0.1542146 0.24102706 0.073974875 0.14764187 -330.45234 0 793700 -330.45234 -330.45234 0.010161538 -0.0026688451 0.016148053 0.017005406 -330.45234 0 793800 -330.45234 -330.45234 0.051654589 0.031115318 0.085666016 0.038182434 -330.45234 0 793900 -330.45234 -330.45234 0.0020361182 -0.00076117532 0.0046390187 0.0022305112 -330.45234 0 794000 -330.45234 -330.45234 -2.048164e-05 -0.00010258519 -0.00014130282 0.00018244309 -330.45234 0 794086 -330.45234 -330.45234 -1.114089e-07 -1.6987902e-06 -1.2560659e-06 2.6206294e-06 -330.45234 0 Loop time of 0.841084 on 1 procs for 878 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 = -330.4446374 -330.452338046 -330.452338046 Force two-norm initial, final = 1.1291 4.2338e-09 Force max component initial, final = 1.05605 3.24756e-09 Final line search alpha, max atom move = 1 3.24756e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66405 | 0.66405 | 0.66405 | 0.0 | 78.95 Neigh | 0.040734 | 0.040734 | 0.040734 | 0.0 | 4.84 Comm | 0.041924 | 0.041924 | 0.041924 | 0.0 | 4.98 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.10 Other | | 0.09337 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794086 -330.50272 -330.50272 -196.34027 -183.07824 145.38636 -551.32894 -330.50272 0 794100 -330.50591 -330.50591 -95.100997 -16.584967 -173.77114 -94.946888 -330.50591 0 794200 -330.50656 -330.50656 -17.217117 -17.073707 -13.7413 -20.836344 -330.50656 0 794300 -330.50657 -330.50657 0.77354739 0.91785715 2.7104405 -1.3076554 -330.50657 0 794400 -330.50657 -330.50657 1.3109273 2.4045115 1.4943469 0.033923563 -330.50657 0 794500 -330.50657 -330.50657 -0.74299503 -0.62646374 -0.83820801 -0.76431335 -330.50657 0 794600 -330.50657 -330.50657 0.25320283 0.14663302 0.24800511 0.36497035 -330.50657 0 794700 -330.50657 -330.50657 -0.060138712 -0.026435038 -0.23655629 0.082575197 -330.50657 0 794800 -330.50657 -330.50657 0.030142304 -0.065634384 0.089096671 0.066964624 -330.50657 0 794900 -330.50657 -330.50657 0.011316727 0.0055052501 0.015960063 0.012484868 -330.50657 0 794988 -330.50657 -330.50657 0.00010492369 0.00025292632 -1.6964709e-05 7.8809457e-05 -330.50657 0 Loop time of 0.687797 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.502718986 -330.50656727 -330.50656727 Force two-norm initial, final = 0.771529 3.36457e-07 Force max component initial, final = 0.682848 3.13221e-07 Final line search alpha, max atom move = 1 3.13221e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5631 | 0.5631 | 0.5631 | 0.0 | 81.87 Neigh | 0.043427 | 0.043427 | 0.043427 | 0.0 | 6.31 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 3.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.11 Other | | 0.05904 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794988 -330.53353 -330.53353 -72.568398 -178.80879 181.56545 -220.46186 -330.53353 0 795000 -330.53418 -330.53418 -25.614198 -49.144805 -43.073525 15.375735 -330.53418 0 795100 -330.5343 -330.5343 0.25615965 1.2743353 -1.4805312 0.97467484 -330.5343 0 795200 -330.5343 -330.5343 0.046745765 -0.056146994 0.27986416 -0.083479874 -330.5343 0 795300 -330.5343 -330.5343 0.001312521 -0.012688754 -0.0057341296 0.022360447 -330.5343 0 795400 -330.5343 -330.5343 5.0543792e-05 -0.0013031176 -0.0011530642 0.0026078131 -330.5343 0 795500 -330.5343 -330.5343 5.7436351e-08 -4.0791391e-07 -8.6216047e-07 1.4423834e-06 -330.5343 0 795600 -330.5343 -330.5343 -6.0135829e-09 -3.9354008e-09 -8.4203586e-09 -5.6849893e-09 -330.5343 0 795620 -330.5343 -330.5343 -4.4788514e-09 -7.7408025e-09 -6.4807281e-09 7.8497646e-10 -330.5343 0 Loop time of 0.510083 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.533525524 -330.534303966 -330.534303966 Force two-norm initial, final = 0.427221 1.31551e-11 Force max component initial, final = 0.273002 9.58663e-12 Final line search alpha, max atom move = 1 9.58663e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42265 | 0.42265 | 0.42265 | 0.0 | 82.86 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 4.41 Comm | 0.015873 | 0.015873 | 0.015873 | 0.0 | 3.11 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.04835 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 58 Dangerous builds = 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 : 795620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795620 -330.53853 -330.53853 -3.1469314 -199.10075 205.92887 -16.268918 -330.53853 0 795700 -330.53863 -330.53863 -1.3503674 -2.354199 -0.22175172 -1.4751515 -330.53863 0 795800 -330.53863 -330.53863 -0.57536521 -0.98936207 -0.38889889 -0.34783467 -330.53863 0 795900 -330.53863 -330.53863 -0.40404928 -0.70856657 -0.1170132 -0.38656807 -330.53863 0 796000 -330.53863 -330.53863 0.02673776 0.12971863 0.11787686 -0.16738221 -330.53863 0 796100 -330.53863 -330.53863 0.018825646 0.018931671 0.032691865 0.0048534013 -330.53863 0 796200 -330.53863 -330.53863 4.8151938e-05 -0.00022463019 3.3586115e-05 0.00033549989 -330.53863 0 796300 -330.53863 -330.53863 1.1093383e-08 7.332807e-08 1.9854773e-09 -4.2033398e-08 -330.53863 0 796400 -330.53863 -330.53863 -1.2157832e-08 -1.534911e-08 -1.8009965e-08 -3.1144218e-09 -330.53863 0 796403 -330.53863 -330.53863 -6.0051217e-08 -7.7789233e-08 -5.5009789e-08 -4.735463e-08 -330.53863 0 Loop time of 0.565455 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.538533956 -330.538631477 -330.538631477 Force two-norm initial, final = 0.355744 1.32063e-10 Force max component initial, final = 0.254987 9.63469e-11 Final line search alpha, max atom move = 1 9.63469e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48667 | 0.48667 | 0.48667 | 0.0 | 86.07 Neigh | 0.0085676 | 0.0085676 | 0.0085676 | 0.0 | 1.52 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 2.96 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.13 Other | | 0.05262 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796403 -330.52313 -330.52313 59.503369 -217.26484 231.35677 164.41818 -330.52313 0 796500 -330.52353 -330.52353 -0.15572543 -0.44934335 -0.19473224 0.17689931 -330.52353 0 796600 -330.52353 -330.52353 0.92981357 1.2763189 0.63109167 0.8820301 -330.52353 0 796700 -330.52353 -330.52353 0.48197193 0.27698686 0.66312882 0.50580011 -330.52353 0 796800 -330.52353 -330.52353 0.019091071 0.03512112 -0.038893559 0.061045654 -330.52353 0 796900 -330.52353 -330.52353 -0.0041388866 -0.0031483149 -0.0056128415 -0.0036555035 -330.52353 0 796942 -330.52353 -330.52353 -2.6133605e-05 -0.00053206728 0.00024258378 0.00021108269 -330.52353 0 Loop time of 0.406759 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523128402 -330.523526953 -330.523526953 Force two-norm initial, final = 0.447628 8.17209e-07 Force max component initial, final = 0.286471 6.59068e-07 Final line search alpha, max atom move = 1 6.59068e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3466 | 0.3466 | 0.3466 | 0.0 | 85.21 Neigh | 0.0091512 | 0.0091512 | 0.0091512 | 0.0 | 2.25 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 2.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.03823 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796942 -330.49313 -330.49313 116.76971 -219.48511 246.74543 323.04881 -330.49313 0 797000 -330.49422 -330.49422 21.805474 2.2299729 26.324169 36.86228 -330.49422 0 797100 -330.49424 -330.49424 -0.6770129 -0.030916126 0.44020802 -2.4403306 -330.49424 0 797200 -330.49424 -330.49424 1.9167572 0.91280753 2.5613487 2.2761152 -330.49424 0 797300 -330.49424 -330.49424 -0.085409777 -0.16710518 0.11390741 -0.20303156 -330.49424 0 797400 -330.49424 -330.49424 0.0011396732 0.0045075391 -0.0034209115 0.002332392 -330.49424 0 797500 -330.49424 -330.49424 1.3953102e-05 3.172164e-06 7.039089e-06 3.1648054e-05 -330.49424 0 797503 -330.49424 -330.49424 6.4216546e-06 1.484643e-05 -1.8730248e-05 2.3148783e-05 -330.49424 0 Loop time of 0.441669 on 1 procs for 561 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493134419 -330.4942368 -330.4942368 Force two-norm initial, final = 0.585655 4.6205e-08 Force max component initial, final = 0.400025 2.86614e-08 Final line search alpha, max atom move = 1 2.86614e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36987 | 0.36987 | 0.36987 | 0.0 | 83.74 Neigh | 0.015767 | 0.015767 | 0.015767 | 0.0 | 3.57 Comm | 0.013643 | 0.013643 | 0.013643 | 0.0 | 3.09 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.04176 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797503 -330.45536 -330.45536 139.65028 -208.20803 234.62028 392.5386 -330.45536 0 797600 -330.45684 -330.45684 -1.357734 -10.114074 0.88723554 5.1536364 -330.45684 0 797700 -330.45684 -330.45684 -0.078036244 0.0013882186 -0.17366108 -0.061835868 -330.45684 0 797800 -330.45684 -330.45684 -0.42702537 -0.42233104 -0.45611092 -0.40263415 -330.45684 0 797900 -330.45684 -330.45684 0.00019328514 -0.00027536927 0.0079714123 -0.0071161876 -330.45684 0 798000 -330.45684 -330.45684 5.6686102e-06 1.027693e-05 -1.1594033e-05 1.8322933e-05 -330.45684 0 798099 -330.45684 -330.45684 -2.244163e-08 -3.890508e-07 2.8767789e-07 3.4048022e-08 -330.45684 0 Loop time of 0.487133 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.455364158 -330.456844994 -330.456844994 Force two-norm initial, final = 0.640386 2.55277e-09 Force max component initial, final = 0.486114 6.61352e-10 Final line search alpha, max atom move = 1 6.61352e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39706 | 0.39706 | 0.39706 | 0.0 | 81.51 Neigh | 0.028054 | 0.028054 | 0.028054 | 0.0 | 5.76 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.12 Other | | 0.0456 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798099 -330.41563 -330.41563 139.46738 -177.36938 204.21136 391.56016 -330.41563 0 798100 -330.41574 -330.41574 -193.85457 -311.82723 -144.20095 -125.53554 -330.41574 0 798200 -330.41704 -330.41704 3.5910682 1.9925017 10.070106 -1.2894026 -330.41704 0 798300 -330.41704 -330.41704 -0.25507917 0.24943495 -0.05275208 -0.96192039 -330.41704 0 798400 -330.41704 -330.41704 -0.29227593 0.075477275 -0.56284433 -0.38946075 -330.41704 0 798500 -330.41704 -330.41704 -0.059721931 -0.089654243 -0.073331419 -0.016180131 -330.41704 0 798600 -330.41704 -330.41704 -0.025893217 -0.034954051 -0.015571068 -0.027154533 -330.41704 0 798698 -330.41704 -330.41704 -0.0050950427 -0.0039730675 -0.0051572314 -0.0061548291 -330.41704 0 Loop time of 0.455377 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415627772 -330.417041236 -330.417041236 Force two-norm initial, final = 0.608356 1.11313e-05 Force max component initial, final = 0.484948 7.62184e-06 Final line search alpha, max atom move = 1 7.62184e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 83.26 Neigh | 0.019253 | 0.019253 | 0.019253 | 0.0 | 4.23 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 3.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.04176 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 52 Dangerous builds = 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 : 798698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798698 -330.37858 -330.37858 130.1186 -120.12153 165.04822 345.42913 -330.37858 0 798700 -330.37869 -330.37869 -9.9829609 18.260769 12.440177 -60.649829 -330.37869 0 798800 -330.37966 -330.37966 -0.77296751 -2.6020461 -0.37492751 0.65807112 -330.37966 0 798900 -330.37966 -330.37966 -0.52203068 -0.88862816 -0.45463847 -0.2228254 -330.37966 0 799000 -330.37966 -330.37966 -0.65848763 -0.3133798 -1.421947 -0.24013608 -330.37966 0 799100 -330.37967 -330.37967 -0.37079185 -0.79522632 -0.40552323 0.088373994 -330.37967 0 799200 -330.37967 -330.37967 -0.004326074 -0.0012761215 -0.0077171818 -0.0039849186 -330.37967 0 799300 -330.37967 -330.37967 -1.2981285e-05 -4.4979882e-06 -1.0770198e-05 -2.367567e-05 -330.37967 0 799400 -330.37967 -330.37967 -2.2154941e-07 -1.0291052e-07 -3.8551474e-07 -1.7622297e-07 -330.37967 0 799500 -330.37967 -330.37967 -1.0815947e-07 -7.2592593e-08 -2.0814683e-07 -4.3738968e-08 -330.37967 0 799552 -330.37967 -330.37967 -4.5453986e-10 7.3930868e-10 1.5279393e-09 -3.6308676e-09 -330.37967 0 Loop time of 0.647378 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378578969 -330.379665136 -330.379665136 Force two-norm initial, final = 0.514642 7.53196e-12 Force max component initial, final = 0.427856 4.49687e-12 Final line search alpha, max atom move = 1 4.49687e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54116 | 0.54116 | 0.54116 | 0.0 | 83.59 Neigh | 0.025459 | 0.025459 | 0.025459 | 0.0 | 3.93 Comm | 0.019983 | 0.019983 | 0.019983 | 0.0 | 3.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.12 Other | | 0.05981 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799552 -330.34809 -330.34809 115.9845 -43.504141 121.6532 269.80445 -330.34809 0 799600 -330.34875 -330.34875 -11.018805 -4.6511997 -12.392236 -16.012981 -330.34875 0 799700 -330.34876 -330.34876 2.3221039 2.9438458 1.2784952 2.7439706 -330.34876 0 799800 -330.34876 -330.34876 0.35411183 0.56092285 -0.079404155 0.58081681 -330.34876 0 799900 -330.34876 -330.34876 0.21809199 0.3741514 0.21823646 0.061888119 -330.34876 0 799970 -330.34876 -330.34876 0.04970991 0.080740266 0.036315055 0.032074409 -330.34876 0 Loop time of 0.326887 on 1 procs for 418 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 = -330.348089622 -330.348764991 -330.348764991 Force two-norm initial, final = 0.385522 0.000117603 Force max component initial, final = 0.334217 0.000100032 Final line search alpha, max atom move = 1 0.000100032 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26947 | 0.26947 | 0.26947 | 0.0 | 82.43 Neigh | 0.016451 | 0.016451 | 0.016451 | 0.0 | 5.03 Comm | 0.010358 | 0.010358 | 0.010358 | 0.0 | 3.17 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.12 Other | | 0.03016 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 799970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799970 -330.32707 -330.32707 85.30473 13.110417 73.780064 169.02371 -330.32707 0 800000 -330.32736 -330.32736 9.5872875 -1.2046535 21.3916 8.5749163 -330.32736 0 800100 -330.32736 -330.32736 0.7874098 0.61655366 0.98842443 0.7572513 -330.32736 0 800200 -330.32737 -330.32737 0.0072337288 -0.14072659 -0.021232697 0.18366047 -330.32737 0 800300 -330.32737 -330.32737 0.0031560748 0.0029626708 0.0025986407 0.003906913 -330.32737 0 800400 -330.32737 -330.32737 2.5612262e-07 2.998232e-06 -3.6236453e-06 1.3937811e-06 -330.32737 0 800500 -330.32737 -330.32737 -4.762641e-08 -2.4138941e-08 5.0917112e-08 -1.696574e-07 -330.32737 0 800540 -330.32737 -330.32737 1.043301e-08 2.0924339e-08 -3.7175227e-09 1.4092215e-08 -330.32737 0 Loop time of 0.491986 on 1 procs for 570 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.327073528 -330.327365034 -330.327365034 Force two-norm initial, final = 0.239654 3.17605e-11 Force max component initial, final = 0.209395 2.59238e-11 Final line search alpha, max atom move = 1 2.59238e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40947 | 0.40947 | 0.40947 | 0.0 | 83.23 Neigh | 0.013458 | 0.013458 | 0.013458 | 0.0 | 2.74 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 2.92 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.11 Other | | 0.05402 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 38 Dangerous builds = 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 : 800540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800540 -330.31702 -330.31702 26.425316 12.811856 20.668901 45.795192 -330.31702 0 800600 -330.31706 -330.31706 -1.5315031 0.10264388 -3.7662286 -0.93092466 -330.31706 0 800700 -330.31706 -330.31706 -0.59807955 0.053408754 -0.48214038 -1.365507 -330.31706 0 800800 -330.31706 -330.31706 -0.085585667 0.037170113 -0.12994344 -0.16398368 -330.31706 0 800900 -330.31706 -330.31706 -0.01109016 0.050552468 -0.013820552 -0.070002396 -330.31706 0 801000 -330.31706 -330.31706 -0.0007155139 -0.00065927691 -0.00059746486 -0.00088979992 -330.31706 0 801100 -330.31706 -330.31706 -5.2202962e-08 2.3337277e-07 8.8425027e-07 -1.2742319e-06 -330.31706 0 801194 -330.31706 -330.31706 -5.9309038e-09 3.7443797e-08 6.6558391e-08 -1.217949e-07 -330.31706 0 Loop time of 0.494767 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317018564 -330.317063226 -330.317063226 Force two-norm initial, final = 0.0702616 1.79549e-10 Force max component initial, final = 0.0567372 1.50897e-10 Final line search alpha, max atom move = 1 1.50897e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42371 | 0.42371 | 0.42371 | 0.0 | 85.64 Neigh | 0.0075548 | 0.0075548 | 0.0075548 | 0.0 | 1.53 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 3.02 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.12 Other | | 0.04786 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 801194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801194 -330.31826 -330.31826 -47.785248 -22.908832 -34.309636 -86.137276 -330.31826 0 801200 -330.3183 -330.3183 -21.195035 -30.346462 -10.445906 -22.792736 -330.3183 0 801300 -330.31832 -330.31832 -0.69608465 -0.5749729 -0.43344181 -1.0798392 -330.31832 0 801400 -330.31832 -330.31832 -0.38997929 -0.40302547 -0.71750432 -0.049408081 -330.31832 0 801500 -330.31832 -330.31832 -0.076693434 -0.013534286 -0.16852702 -0.048018996 -330.31832 0 801600 -330.31832 -330.31832 -0.00067195239 -0.00058183682 0.00018805805 -0.0016220784 -330.31832 0 801700 -330.31832 -330.31832 -1.263228e-06 9.6965586e-06 -6.4438514e-06 -7.0423911e-06 -330.31832 0 801800 -330.31832 -330.31832 8.6409056e-09 -1.9581294e-09 -7.0067331e-09 3.4887579e-08 -330.31832 0 801804 -330.31832 -330.31832 1.0475814e-08 -4.7579998e-09 -2.6829982e-09 3.8868441e-08 -330.31832 0 Loop time of 0.451155 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318263583 -330.31831729 -330.31831729 Force two-norm initial, final = 0.121198 4.93332e-11 Force max component initial, final = 0.106721 4.81563e-11 Final line search alpha, max atom move = 1 4.81563e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38792 | 0.38792 | 0.38792 | 0.0 | 85.98 Neigh | 0.0059907 | 0.0059907 | 0.0059907 | 0.0 | 1.33 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.13 Other | | 0.04313 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 801804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801804 -330.33062 -330.33062 -109.57655 -34.747565 -86.025197 -207.95688 -330.33062 0 801900 -330.33095 -330.33095 -3.6565286 -4.7974556 -1.9994576 -4.1726726 -330.33095 0 802000 -330.33095 -330.33095 0.95022737 1.0864692 0.00087050998 1.7633424 -330.33095 0 802100 -330.33095 -330.33095 0.05337074 -0.089625101 0.097427827 0.15230949 -330.33095 0 802195 -330.33095 -330.33095 -0.026599882 -0.028268731 -0.033495089 -0.018035826 -330.33095 0 Loop time of 0.289441 on 1 procs for 391 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33062228 -330.330947463 -330.330947463 Force two-norm initial, final = 0.290035 6.01272e-05 Force max component initial, final = 0.257639 4.14931e-05 Final line search alpha, max atom move = 1 4.14931e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23806 | 0.23806 | 0.23806 | 0.0 | 82.25 Neigh | 0.015974 | 0.015974 | 0.015974 | 0.0 | 5.52 Comm | 0.0090861 | 0.0090861 | 0.0090861 | 0.0 | 3.14 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.11 Other | | 0.02594 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 802195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802195 -330.35307 -330.35307 -144.12831 8.0432532 -131.5453 -308.88289 -330.35307 0 802200 -330.35346 -330.35346 31.708448 -199.09064 317.83853 -23.622549 -330.35346 0 802300 -330.35382 -330.35382 6.013312 9.7719496 12.495169 -4.2271824 -330.35382 0 802400 -330.35382 -330.35382 0.016348998 0.14322009 0.74913867 -0.84331177 -330.35382 0 802500 -330.35382 -330.35382 -0.077250978 -0.028504832 -0.064076428 -0.13917167 -330.35382 0 802600 -330.35382 -330.35382 0.018771752 0.0089189073 0.034160974 0.013235374 -330.35382 0 802700 -330.35382 -330.35382 -0.00012611432 0.00025379583 -0.00040504723 -0.00022709155 -330.35382 0 802800 -330.35382 -330.35382 3.2730891e-07 1.9882918e-06 -2.1502112e-06 1.1438461e-06 -330.35382 0 802900 -330.35382 -330.35382 -1.3527423e-07 -1.1089431e-08 -1.693198e-07 -2.2541347e-07 -330.35382 0 802917 -330.35382 -330.35382 1.7776895e-08 2.6378164e-08 1.0261681e-08 1.6690839e-08 -330.35382 0 Loop time of 0.547664 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353065552 -330.353816311 -330.353816311 Force two-norm initial, final = 0.42836 5.15979e-11 Force max component initial, final = 0.382641 3.26712e-11 Final line search alpha, max atom move = 1 3.26712e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45658 | 0.45658 | 0.45658 | 0.0 | 83.37 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 4.11 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 3.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.05072 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802917 -330.38329 -330.38329 -161.45197 77.344954 -171.93616 -389.76471 -330.38329 0 803000 -330.38449 -330.38449 16.834853 34.763095 0.79255724 14.948907 -330.38449 0 803100 -330.38452 -330.38452 -0.16612368 0.61049439 -1.7201098 0.61124434 -330.38452 0 803200 -330.38452 -330.38452 0.0066320284 -0.01385035 0.019116106 0.014630329 -330.38452 0 803300 -330.38452 -330.38452 -3.8973564e-06 -0.0004376106 -0.0018234573 0.0022493758 -330.38452 0 803360 -330.38452 -330.38452 7.3335862e-07 -3.1811942e-06 3.6846813e-06 1.6965888e-06 -330.38452 0 Loop time of 0.372083 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.383285492 -330.384522618 -330.384522618 Force two-norm initial, final = 0.551488 2.39424e-08 Force max component initial, final = 0.482778 5.58851e-09 Final line search alpha, max atom move = 0.5 2.79425e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29453 | 0.29453 | 0.29453 | 0.0 | 79.16 Neigh | 0.030352 | 0.030352 | 0.030352 | 0.0 | 8.16 Comm | 0.012623 | 0.012623 | 0.012623 | 0.0 | 3.39 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.12 Other | | 0.03406 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803360 -330.41807 -330.41807 -175.31213 132.31485 -209.02321 -449.22802 -330.41807 0 803400 -330.4197 -330.4197 -2.0577014 -4.8217271 -3.4066812 2.055304 -330.4197 0 803500 -330.41977 -330.41977 -0.67102896 7.0027161 -1.6435714 -7.3722316 -330.41977 0 803600 -330.41977 -330.41977 0.40791343 0.31972907 0.28614414 0.61786708 -330.41977 0 803700 -330.41977 -330.41977 0.51766326 0.40304831 0.7776993 0.37224218 -330.41977 0 803800 -330.41977 -330.41977 0.011252017 0.0061919076 0.01051764 0.017046502 -330.41977 0 803900 -330.41977 -330.41977 -0.0011705788 -0.0010627531 0.0077202942 -0.010169278 -330.41977 0 804000 -330.41977 -330.41977 -0.0015987666 -0.0078431956 -0.0013779059 0.0044248015 -330.41977 0 804100 -330.41977 -330.41977 -0.00039266498 -0.00039974073 -0.0005118846 -0.00026636962 -330.41977 0 804142 -330.41977 -330.41977 -5.2196752e-05 -4.6350113e-05 -4.4348144e-05 -6.5892e-05 -330.41977 0 Loop time of 0.611618 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418072705 -330.419769807 -330.419769807 Force two-norm initial, final = 0.651796 1.13975e-07 Force max component initial, final = 0.556356 8.16168e-08 Final line search alpha, max atom move = 1 8.16168e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50129 | 0.50129 | 0.50129 | 0.0 | 81.96 Neigh | 0.033398 | 0.033398 | 0.033398 | 0.0 | 5.46 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 3.16 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.05671 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804142 -330.45353 -330.45353 -181.1373 165.81077 -240.47113 -468.75155 -330.45353 0 804200 -330.45527 -330.45527 -21.70497 -28.328569 -36.075847 -0.71049302 -330.45527 0 804300 -330.45545 -330.45545 1.5085441 -10.184565 11.240552 3.4696449 -330.45545 0 804400 -330.45546 -330.45546 0.60416723 0.62115833 0.57609334 0.61525002 -330.45546 0 804500 -330.45546 -330.45546 0.097836022 1.4929485 -1.0069178 -0.19252265 -330.45546 0 804600 -330.45546 -330.45546 0.16220616 0.23431357 0.10997496 0.14232996 -330.45546 0 804700 -330.45546 -330.45546 0.0067922936 -0.0053749311 0.013158026 0.012593786 -330.45546 0 804800 -330.45546 -330.45546 -3.6723741e-05 -0.00012030965 1.0802535e-05 -6.6411222e-07 -330.45546 0 804900 -330.45546 -330.45546 -2.9154017e-08 -1.3750207e-06 7.5517628e-07 5.3238234e-07 -330.45546 0 804943 -330.45546 -330.45546 -6.4194778e-09 -6.1575347e-09 -3.4097899e-10 -1.275992e-08 -330.45546 0 Loop time of 0.695696 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.453527186 -330.455457027 -330.455457027 Force two-norm initial, final = 0.70044 2.32214e-11 Force max component initial, final = 0.580449 1.5803e-11 Final line search alpha, max atom move = 1 1.5803e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 81.01 Neigh | 0.041421 | 0.041421 | 0.041421 | 0.0 | 5.95 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 3.26 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.13 Other | | 0.06697 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804943 -330.48445 -330.48445 -161.67482 189.89535 -259.70161 -415.2182 -330.48445 0 805000 -330.48604 -330.48604 -4.2592778 3.6504957 -3.8402768 -12.588052 -330.48604 0 805100 -330.48609 -330.48609 -0.13372519 -0.13432048 -0.11620284 -0.15065227 -330.48609 0 805200 -330.48609 -330.48609 -0.32949492 -0.24066081 -0.33079096 -0.41703298 -330.48609 0 805300 -330.48609 -330.48609 -0.72535666 -0.15274526 -0.51022813 -1.5130966 -330.48609 0 805400 -330.48609 -330.48609 -0.035824175 0.29705102 -0.0021655778 -0.40235797 -330.48609 0 805500 -330.48609 -330.48609 0.024563937 -0.11230432 -0.029489514 0.21548565 -330.48609 0 805600 -330.48609 -330.48609 0.077666895 0.21794793 0.0068591751 0.0081935812 -330.48609 0 805700 -330.48609 -330.48609 -0.0013955682 -0.014612773 -0.020168068 0.030594136 -330.48609 0 805800 -330.48609 -330.48609 -0.00038286341 -0.00061769778 -0.00062459836 9.3705903e-05 -330.48609 0 805900 -330.48609 -330.48609 -8.6521924e-06 -9.9728452e-06 -7.6552506e-06 -8.3284814e-06 -330.48609 0 806000 -330.48609 -330.48609 -8.1118357e-09 2.6393464e-08 -5.1000239e-08 2.7126818e-10 -330.48609 0 806100 -330.48609 -330.48609 3.6007133e-09 7.6083004e-09 1.1028977e-09 2.0909418e-09 -330.48609 0 806129 -330.48609 -330.48609 -1.0815852e-09 -1.5387923e-09 3.4156881e-09 -5.1216516e-09 -330.48609 0 Loop time of 0.984168 on 1 procs for 1186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484446139 -330.486094596 -330.486094596 Force two-norm initial, final = 0.664102 1.63554e-11 Force max component initial, final = 0.514077 6.34206e-12 Final line search alpha, max atom move = 1 6.34206e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81963 | 0.81963 | 0.81963 | 0.0 | 83.28 Neigh | 0.035967 | 0.035967 | 0.035967 | 0.0 | 3.65 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 3.14 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.12 Other | | 0.09624 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806129 -330.50383 -330.50383 -101.4853 212.40646 -258.28292 -258.57944 -330.50383 0 806200 -330.50461 -330.50461 11.469092 14.604148 11.121006 8.6821208 -330.50461 0 806300 -330.50463 -330.50463 4.8974132 4.1132865 9.2283899 1.3505631 -330.50463 0 806400 -330.50463 -330.50463 -0.14506962 0.20732966 -0.40145424 -0.24108428 -330.50463 0 806500 -330.50463 -330.50463 0.30454894 0.39562436 0.036100299 0.48192216 -330.50463 0 806600 -330.50463 -330.50463 0.03621749 0.015267801 -0.10606093 0.1994456 -330.50463 0 806700 -330.50463 -330.50463 0.0018125354 0.018545696 0.01396771 -0.0270758 -330.50463 0 806752 -330.50463 -330.50463 0.063232387 0.020517044 0.064377124 0.10480299 -330.50463 0 Loop time of 0.478143 on 1 procs for 623 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.503828213 -330.504630342 -330.504630342 Force two-norm initial, final = 0.530612 0.000160044 Force max component initial, final = 0.320097 0.00012975 Final line search alpha, max atom move = 1 0.00012975 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39084 | 0.39084 | 0.39084 | 0.0 | 81.74 Neigh | 0.027103 | 0.027103 | 0.027103 | 0.0 | 5.67 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 3.18 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04432 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806752 -330.50405 -330.50405 -5.3914043 229.65495 -234.9487 -10.880465 -330.50405 0 806800 -330.50421 -330.50421 -0.1212717 -0.54954293 0.6935224 -0.50779456 -330.50421 0 806900 -330.50422 -330.50422 -3.9609719 -3.4432962 -7.8988059 -0.54081367 -330.50422 0 807000 -330.50422 -330.50422 -0.30970052 0.10524446 -0.71840512 -0.31594089 -330.50422 0 807100 -330.50422 -330.50422 -0.24668033 0.025388135 -0.43591362 -0.32951551 -330.50422 0 807200 -330.50422 -330.50422 0.082817595 -0.024690634 0.14858132 0.1245621 -330.50422 0 807300 -330.50422 -330.50422 0.010876722 0.0081645238 0.0061456397 0.018320002 -330.50422 0 807400 -330.50422 -330.50422 0.13342617 0.26619341 0.057955377 0.076129716 -330.50422 0 807500 -330.50422 -330.50422 -0.016491234 -0.012807645 0.0033213293 -0.039987388 -330.50422 0 807600 -330.50422 -330.50422 -3.0631547e-07 3.2567679e-06 -5.1956704e-06 1.0199562e-06 -330.50422 0 807700 -330.50422 -330.50422 2.0932681e-10 -6.3021945e-09 9.7028655e-09 -2.7726906e-09 -330.50422 0 807722 -330.50422 -330.50422 -5.9729155e-09 7.529425e-09 -4.9445194e-09 -2.0503652e-08 -330.50422 0 Loop time of 0.686832 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504052317 -330.504218867 -330.504218867 Force two-norm initial, final = 0.407782 3.1455e-11 Force max component initial, final = 0.290815 2.53792e-11 Final line search alpha, max atom move = 1 2.53792e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59499 | 0.59499 | 0.59499 | 0.0 | 86.63 Neigh | 0.0048862 | 0.0048862 | 0.0048862 | 0.0 | 0.71 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 2.96 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.14 Other | | 0.06553 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 807722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807722 -330.47888 -330.47888 143.24221 271.69362 -204.83457 362.86758 -330.47888 0 807800 -330.48019 -330.48019 11.884516 8.4292519 16.596684 10.627613 -330.48019 0 807900 -330.4802 -330.4802 0.84764849 1.9648283 0.22257251 0.35554462 -330.4802 0 808000 -330.4802 -330.4802 0.74451415 0.1067824 0.84744079 1.2793193 -330.4802 0 808100 -330.4802 -330.4802 -3.3216502 -3.740434 -3.6995232 -2.5249935 -330.4802 0 808200 -330.4802 -330.4802 0.07957806 0.091076053 0.35128436 -0.20362624 -330.4802 0 808300 -330.4802 -330.4802 0.0090891827 -0.01071331 0.06097818 -0.022997322 -330.4802 0 808400 -330.4802 -330.4802 0.0046837005 0.054755597 0.017229378 -0.057933874 -330.4802 0 808500 -330.4802 -330.4802 2.2286109e-05 8.884597e-05 -8.1032391e-05 5.9044748e-05 -330.4802 0 808600 -330.4802 -330.4802 6.8999026e-05 4.6839263e-05 8.8146546e-05 7.2011269e-05 -330.4802 0 808700 -330.4802 -330.4802 -5.9099153e-07 -6.513394e-07 -6.3363825e-07 -4.8799693e-07 -330.4802 0 808733 -330.4802 -330.4802 3.3541578e-08 2.7287003e-08 3.607737e-08 3.7260359e-08 -330.4802 0 Loop time of 0.678721 on 1 procs for 1011 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478882875 -330.480202386 -330.480202386 Force two-norm initial, final = 0.629126 7.5514e-11 Force max component initial, final = 0.449148 4.6114e-11 Final line search alpha, max atom move = 1 4.6114e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56937 | 0.56937 | 0.56937 | 0.0 | 83.89 Neigh | 0.026833 | 0.026833 | 0.026833 | 0.0 | 3.95 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 3.13 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.13 Other | | 0.06022 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808733 -330.42343 -330.42343 359.93785 339.49401 -167.20317 907.52272 -330.42343 0 808800 -330.42956 -330.42956 27.279115 53.574047 4.7441023 23.519196 -330.42956 0 808900 -330.42963 -330.42963 10.472742 4.0513643 17.196967 10.169896 -330.42963 0 809000 -330.42964 -330.42964 -3.3272813 -3.9726701 -4.8901088 -1.1190651 -330.42964 0 809100 -330.42964 -330.42964 0.0020056183 -0.030970757 -0.017639846 0.054627458 -330.42964 0 809200 -330.42964 -330.42964 -0.00028401474 -0.00024326662 -0.00013011914 -0.00047865845 -330.42964 0 809300 -330.42964 -330.42964 0.00019949044 0.00034314922 -6.0265428e-06 0.00026134863 -330.42964 0 809400 -330.42964 -330.42964 -2.6096239e-06 -2.8066359e-06 -2.5541841e-06 -2.4680518e-06 -330.42964 0 809500 -330.42964 -330.42964 1.6763848e-09 -4.7050731e-08 1.8002584e-08 3.4077301e-08 -330.42964 0 809594 -330.42964 -330.42964 1.4156339e-09 3.5418783e-09 -4.9870724e-10 1.2037307e-09 -330.42964 0 Loop time of 0.579084 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423434374 -330.429638569 -330.429638569 Force two-norm initial, final = 1.2571 9.52667e-12 Force max component initial, final = 1.12344 4.38537e-12 Final line search alpha, max atom move = 1 4.38537e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47924 | 0.47924 | 0.47924 | 0.0 | 82.76 Neigh | 0.029516 | 0.029516 | 0.029516 | 0.0 | 5.10 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 3.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.12 Other | | 0.05119 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809594 -330.34481 -330.34481 479.0731 303.97179 -121.30872 1254.5562 -330.34481 0 809600 -330.35232 -330.35232 163.91875 3.7415425 204.99246 283.02224 -330.35232 0 809700 -330.35566 -330.35566 -1.7761414 -13.538358 3.3363602 4.8735735 -330.35566 0 809800 -330.3557 -330.3557 1.4431917 3.8262915 0.11384086 0.38944272 -330.3557 0 809900 -330.3557 -330.3557 0.15318372 0.16219994 -0.046114463 0.34346569 -330.3557 0 810000 -330.3557 -330.3557 0.017305859 0.10044145 -0.10147433 0.052950452 -330.3557 0 810100 -330.3557 -330.3557 -6.4149488e-05 0.0072084255 -0.002551725 -0.004849149 -330.3557 0 810200 -330.3557 -330.3557 0.0012750483 0.00040253543 0.0035008129 -7.820353e-05 -330.3557 0 810216 -330.3557 -330.3557 -8.5965817e-05 -0.00010402265 -0.0004234116 0.00026953679 -330.3557 0 Loop time of 0.4243 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344805247 -330.355702176 -330.355702176 Force two-norm initial, final = 1.66343 7.60017e-07 Force max component initial, final = 1.55344 5.2459e-07 Final line search alpha, max atom move = 1 5.2459e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33933 | 0.33933 | 0.33933 | 0.0 | 79.97 Neigh | 0.034767 | 0.034767 | 0.034767 | 0.0 | 8.19 Comm | 0.01397 | 0.01397 | 0.01397 | 0.0 | 3.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03563 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810216 -330.25251 -330.25251 522.22521 222.33605 -75.554288 1419.8939 -330.25251 0 810300 -330.26586 -330.26586 -18.609141 -83.9874 -5.9425793 34.102557 -330.26586 0 810400 -330.26591 -330.26591 -0.38100873 0.93675535 -0.30591783 -1.7738637 -330.26591 0 810500 -330.26592 -330.26592 -0.42384576 0.53119205 -0.52055908 -1.2821703 -330.26592 0 810600 -330.26592 -330.26592 -0.53426458 -1.2154713 0.24332103 -0.63064346 -330.26592 0 810700 -330.26592 -330.26592 -0.25414468 0.2239094 -0.31569203 -0.67065142 -330.26592 0 810800 -330.26592 -330.26592 -0.087817702 -0.24225025 -0.073680592 0.052477734 -330.26592 0 810900 -330.26592 -330.26592 -0.14022192 0.024602937 -0.099875045 -0.34539365 -330.26592 0 811000 -330.26592 -330.26592 0.00019320482 -0.00013923459 -0.0004734808 0.0011923299 -330.26592 0 811100 -330.26592 -330.26592 0.00031687212 0.00037661093 0.00021708493 0.00035692051 -330.26592 0 811177 -330.26592 -330.26592 -3.8908368e-07 -2.060389e-05 -1.5600071e-07 1.959264e-05 -330.26592 0 Loop time of 0.652219 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 = -330.252514148 -330.265915528 -330.265915528 Force two-norm initial, final = 1.84991 3.69897e-08 Force max component initial, final = 1.75875 2.5535e-08 Final line search alpha, max atom move = 1 2.5535e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5389 | 0.5389 | 0.5389 | 0.0 | 82.63 Neigh | 0.034539 | 0.034539 | 0.034539 | 0.0 | 5.30 Comm | 0.020581 | 0.020581 | 0.020581 | 0.0 | 3.16 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.13 Other | | 0.05724 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811177 -330.15409 -330.15409 534.01191 148.47475 -32.326066 1485.8871 -330.15409 0 811200 -330.16734 -330.16734 32.670727 34.925496 27.809518 35.277167 -330.16734 0 811300 -330.16828 -330.16828 -2.339626 0.038838251 -2.2181806 -4.8395356 -330.16828 0 811400 -330.16828 -330.16828 0.14301519 0.086915665 0.19765247 0.14447744 -330.16828 0 811500 -330.16829 -330.16829 0.33474011 0.21850996 0.51305347 0.2726569 -330.16829 0 811600 -330.16829 -330.16829 -0.22494477 -0.84072207 0.11849545 0.047392323 -330.16829 0 811700 -330.16829 -330.16829 -0.14662945 -0.20468417 0.24110342 -0.47630759 -330.16829 0 811800 -330.16829 -330.16829 -0.030274312 -0.022983275 0.0013998956 -0.069239557 -330.16829 0 811900 -330.16829 -330.16829 0.00024767878 0.012959097 0.026349996 -0.038566057 -330.16829 0 812000 -330.16829 -330.16829 -0.00089141742 -0.00082650626 -0.0010130821 -0.00083466394 -330.16829 0 812100 -330.16829 -330.16829 2.0050529e-09 1.5852957e-07 1.548725e-07 -3.0738691e-07 -330.16829 0 812200 -330.16829 -330.16829 2.9028356e-08 -1.1489993e-08 8.9528017e-08 9.047045e-09 -330.16829 0 812224 -330.16829 -330.16829 -3.3758128e-10 -4.4657796e-09 1.7163323e-08 -1.3710288e-08 -330.16829 0 Loop time of 0.780141 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.154086218 -330.168285516 -330.168285516 Force two-norm initial, final = 1.92109 2.83917e-11 Force max component initial, final = 1.84116 2.12766e-11 Final line search alpha, max atom move = 1 2.12766e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64215 | 0.64215 | 0.64215 | 0.0 | 82.31 Neigh | 0.040465 | 0.040465 | 0.040465 | 0.0 | 5.19 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 3.17 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.12 Other | | 0.07165 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812224 -330.05628 -330.05628 530.07611 97.706775 4.579366 1487.9422 -330.05628 0 812300 -330.06991 -330.06991 20.251529 23.248247 30.418283 7.0880557 -330.06991 0 812400 -330.07004 -330.07004 2.424961 2.5573255 1.1012192 3.6163384 -330.07004 0 812500 -330.07004 -330.07004 0.46562779 0.32238301 0.39997939 0.67452097 -330.07004 0 812600 -330.07004 -330.07004 0.020364146 -0.19077803 -0.80831252 1.060183 -330.07004 0 812700 -330.07004 -330.07004 0.20139157 0.30776179 0.14371638 0.15269653 -330.07004 0 812800 -330.07004 -330.07004 0.25823135 -0.084651549 0.98285549 -0.12350989 -330.07004 0 812900 -330.07004 -330.07004 0.037857674 0.06083508 0.041537883 0.011200057 -330.07004 0 813000 -330.07004 -330.07004 0.0014525062 0.026619273 0.013307965 -0.035569719 -330.07004 0 813100 -330.07004 -330.07004 7.964361e-05 0.00081379388 -0.0013978238 0.00082296079 -330.07004 0 813200 -330.07004 -330.07004 1.1682796e-05 1.8599638e-05 1.0276817e-05 6.1719321e-06 -330.07004 0 813300 -330.07004 -330.07004 1.2671842e-06 1.1166993e-07 2.6279862e-06 1.0618964e-06 -330.07004 0 813385 -330.07004 -330.07004 -2.6864443e-09 7.8635457e-09 -1.2817305e-08 -3.1055737e-09 -330.07004 0 Loop time of 0.872894 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05627759 -330.070037007 -330.070037007 Force two-norm initial, final = 1.91735 2.00037e-11 Force max component initial, final = 1.84441 1.58945e-11 Final line search alpha, max atom move = 1 1.58945e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72317 | 0.72317 | 0.72317 | 0.0 | 82.85 Neigh | 0.039143 | 0.039143 | 0.039143 | 0.0 | 4.48 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 3.15 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.12 Other | | 0.08178 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813385 -329.96433 -329.96433 507.86814 60.48367 28.921577 1434.1992 -329.96433 0 813400 -329.97565 -329.97565 -75.171094 -186.33059 -40.631301 1.4486052 -329.97565 0 813500 -329.97667 -329.97667 -56.324791 10.770777 -103.54357 -76.201576 -329.97667 0 813600 -329.9767 -329.9767 -0.12159213 -0.34904716 -0.12642171 0.11069246 -329.9767 0 813700 -329.9767 -329.9767 -0.45950848 -0.25126557 -0.93143028 -0.1958296 -329.9767 0 813800 -329.9767 -329.9767 0.26645345 0.32372869 1.0737989 -0.59816726 -329.9767 0 813900 -329.9767 -329.9767 0.015490145 0.20275228 0.073901031 -0.23018288 -329.9767 0 813999 -329.9767 -329.9767 -0.00033667674 -0.0039886835 -0.0028398775 0.0058185307 -329.9767 0 Loop time of 0.428344 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964332033 -329.976697798 -329.976697798 Force two-norm initial, final = 1.845 1.14802e-05 Force max component initial, final = 1.7785 7.21396e-06 Final line search alpha, max atom move = 1 7.21396e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34561 | 0.34561 | 0.34561 | 0.0 | 80.68 Neigh | 0.031499 | 0.031499 | 0.031499 | 0.0 | 7.35 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.0367 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813999 -329.88119 -329.88119 463.93948 23.124026 38.570468 1330.1239 -329.88119 0 814000 -329.88189 -329.88189 -440.48024 -615.81832 -596.09134 -109.53107 -329.88189 0 814100 -329.89148 -329.89148 -9.7406101 -11.917537 -15.513593 -1.7907001 -329.89148 0 814200 -329.89153 -329.89153 0.41070766 0.32700042 0.55207974 0.35304282 -329.89153 0 814300 -329.89153 -329.89153 0.75244385 0.30274251 1.0639275 0.89066148 -329.89153 0 814400 -329.89153 -329.89153 0.043192981 0.0078239038 0.23754288 -0.11578784 -329.89153 0 814500 -329.89153 -329.89153 -0.023047424 -0.018476699 -0.015362625 -0.035302947 -329.89153 0 814600 -329.89153 -329.89153 -0.00010625705 -0.00086570588 -0.0012801466 0.0018270814 -329.89153 0 814700 -329.89153 -329.89153 2.9341802e-06 -3.77776e-06 -2.7358373e-06 1.5316138e-05 -329.89153 0 814781 -329.89153 -329.89153 1.0815972e-08 8.9514623e-09 1.8904761e-08 4.5916924e-09 -329.89153 0 Loop time of 0.534699 on 1 procs for 782 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.881187728 -329.891532306 -329.891532306 Force two-norm initial, final = 1.70931 4.42303e-11 Force max component initial, final = 1.65009 2.34603e-11 Final line search alpha, max atom move = 1 2.34603e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44364 | 0.44364 | 0.44364 | 0.0 | 82.97 Neigh | 0.026147 | 0.026147 | 0.026147 | 0.0 | 4.89 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 3.17 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.13 Other | | 0.04715 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814781 -329.88481 -329.88481 35.815327 13.651571 -14.086175 107.88058 -329.88481 0 814800 -329.88487 -329.88487 -2.3915829 -10.448692 -10.889927 14.163871 -329.88487 0 814900 -329.88487 -329.88487 0.4971429 0.34268006 1.4109699 -0.26222126 -329.88487 0 815000 -329.88487 -329.88487 0.27628621 0.44548538 -0.022743486 0.40611674 -329.88487 0 815100 -329.88487 -329.88487 0.076601304 0.080038489 0.18162522 -0.031859794 -329.88487 0 815200 -329.88487 -329.88487 0.0019923203 -0.022594062 -0.003819962 0.032390984 -329.88487 0 815300 -329.88487 -329.88487 9.3349913e-05 0.00013854288 9.5582065e-05 4.5924791e-05 -329.88487 0 815400 -329.88487 -329.88487 3.0327376e-08 1.7793888e-08 1.6528213e-08 5.6660027e-08 -329.88487 0 815404 -329.88487 -329.88487 1.0866594e-08 4.8910413e-08 -7.7001258e-08 6.0690628e-08 -329.88487 0 Loop time of 0.451904 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 = -329.884805682 -329.884872875 -329.884872875 Force two-norm initial, final = 0.140074 2.12574e-10 Force max component initial, final = 0.133881 9.55643e-11 Final line search alpha, max atom move = 1 9.55643e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3826 | 0.3826 | 0.3826 | 0.0 | 84.66 Neigh | 0.012556 | 0.012556 | 0.012556 | 0.0 | 2.78 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.07 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.12 Other | | 0.04223 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 815404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815404 -329.80101 -329.80101 402.33053 -16.617001 32.548044 1191.0605 -329.80101 0 815500 -329.80905 -329.80905 2.3082645 6.6059956 -3.3901522 3.7089502 -329.80905 0 815600 -329.80911 -329.80911 -0.62451465 -0.8999628 -0.81752442 -0.15605674 -329.80911 0 815700 -329.80911 -329.80911 0.0019003877 0.018450691 -0.0049096956 -0.0078398324 -329.80911 0 815800 -329.80911 -329.80911 0.0006391324 0.0016686598 0.0013432264 -0.0010944891 -329.80911 0 815900 -329.80911 -329.80911 4.454114e-06 -2.3262089e-05 3.4853719e-05 1.7707116e-06 -329.80911 0 816000 -329.80911 -329.80911 4.6542329e-09 -6.1823347e-08 4.5845748e-09 7.120147e-08 -329.80911 0 816038 -329.80911 -329.80911 -5.3532306e-09 -7.6705536e-09 -6.2918096e-09 -2.0973286e-09 -329.80911 0 Loop time of 0.475296 on 1 procs for 634 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 = -329.801010813 -329.809107404 -329.809107404 Force two-norm initial, final = 1.52984 2.30729e-11 Force max component initial, final = 1.47816 9.52419e-12 Final line search alpha, max atom move = 1 9.52419e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3875 | 0.3875 | 0.3875 | 0.0 | 81.53 Neigh | 0.029515 | 0.029515 | 0.029515 | 0.0 | 6.21 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.17 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.12 Other | | 0.04255 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816038 -329.73692 -329.73692 337.70364 -47.606356 30.373614 1030.3437 -329.73692 0 816100 -329.74281 -329.74281 -41.830842 -35.099442 -28.972747 -61.420336 -329.74281 0 816200 -329.74291 -329.74291 0.90544738 -1.6195867 6.0160127 -1.6800839 -329.74291 0 816300 -329.74291 -329.74291 0.58087866 -0.034225193 0.94817316 0.82868801 -329.74291 0 816400 -329.74291 -329.74291 0.00045040368 0.012422925 0.018382375 -0.029454089 -329.74291 0 816500 -329.74291 -329.74291 -0.0049322393 -0.0031969082 -0.0033948716 -0.008204938 -329.74291 0 816600 -329.74291 -329.74291 -0.00014129254 -0.00022820685 0.00043541068 -0.00063108144 -329.74291 0 816700 -329.74291 -329.74291 -1.6338623e-07 -6.1900493e-07 1.7466462e-06 -1.6178e-06 -329.74291 0 816799 -329.74291 -329.74291 9.5910619e-09 1.0298511e-09 1.2901737e-08 1.4841598e-08 -329.74291 0 Loop time of 0.582892 on 1 procs for 761 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.736922029 -329.742906574 -329.742906574 Force two-norm initial, final = 1.32436 2.60611e-11 Force max component initial, final = 1.27912 1.84231e-11 Final line search alpha, max atom move = 1 1.84231e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48177 | 0.48177 | 0.48177 | 0.0 | 82.65 Neigh | 0.028853 | 0.028853 | 0.028853 | 0.0 | 4.95 Comm | 0.018196 | 0.018196 | 0.018196 | 0.0 | 3.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.13 Other | | 0.05318 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816799 -329.68214 -329.68214 278.63405 -59.200871 31.398018 863.705 -329.68214 0 816800 -329.68246 -329.68246 -299.53054 -423.15492 -372.18269 -103.254 -329.68246 0 816900 -329.68632 -329.68632 0.11974649 -3.5253655 2.1608879 1.7237171 -329.68632 0 817000 -329.68632 -329.68632 1.7449276 2.5774095 3.412775 -0.75540173 -329.68632 0 817100 -329.68633 -329.68633 2.0145648 2.2823115 1.0448799 2.7165029 -329.68633 0 817200 -329.68633 -329.68633 1.0171433 1.1843244 1.2828686 0.58423697 -329.68633 0 817300 -329.68633 -329.68633 0.11484583 0.22341355 0.1224381 -0.0013141527 -329.68633 0 817400 -329.68633 -329.68633 -0.019774257 0.01249045 -0.048767048 -0.023046173 -329.68633 0 817500 -329.68633 -329.68633 -0.0095542784 0.034426008 -0.057434084 -0.0056547595 -329.68633 0 817600 -329.68633 -329.68633 -0.00055513336 -0.0010260902 0.0001281408 -0.00076745068 -329.68633 0 817700 -329.68633 -329.68633 -2.2441e-06 -1.9003576e-06 -3.1480242e-06 -1.6839181e-06 -329.68633 0 817800 -329.68633 -329.68633 -1.1970287e-08 -9.6236622e-09 -1.3387381e-08 -1.2899816e-08 -329.68633 0 817830 -329.68633 -329.68633 -8.3685314e-09 -1.0769828e-08 -7.4267869e-09 -6.9089794e-09 -329.68633 0 Loop time of 0.839949 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 = -329.682142333 -329.686328415 -329.686328415 Force two-norm initial, final = 1.11159 1.87093e-11 Force max component initial, final = 1.07255 1.33788e-11 Final line search alpha, max atom move = 1 1.33788e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70324 | 0.70324 | 0.70324 | 0.0 | 83.72 Neigh | 0.02695 | 0.02695 | 0.02695 | 0.0 | 3.21 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 3.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.13 Other | | 0.08216 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 66 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 : 817830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817830 -329.6369 -329.6369 224.7342 -53.349784 32.546921 695.00547 -329.6369 0 817900 -329.63958 -329.63958 -11.409627 11.901244 -34.208964 -11.92116 -329.63958 0 818000 -329.63962 -329.63962 -0.83279574 -1.3035356 0.072727158 -1.2675788 -329.63962 0 818100 -329.63962 -329.63962 -1.0699861 -1.0420254 -1.4331608 -0.73477195 -329.63962 0 818200 -329.63962 -329.63962 2.3387187 2.0785299 2.9907462 1.9468801 -329.63962 0 818300 -329.63962 -329.63962 -0.014013257 0.034445136 -0.22989378 0.15340888 -329.63962 0 818400 -329.63962 -329.63962 0.0025050724 -0.0043841023 0.0028776811 0.0090216383 -329.63962 0 818500 -329.63962 -329.63962 0.00031693034 -0.0021179219 0.00063531243 0.0024334005 -329.63962 0 818600 -329.63962 -329.63962 3.6965744e-07 7.3572218e-06 -7.7066276e-06 1.458378e-06 -329.63962 0 818700 -329.63962 -329.63962 5.2251555e-09 -3.5114986e-09 3.7567864e-09 1.5430179e-08 -329.63962 0 818714 -329.63962 -329.63962 -1.8148706e-09 4.7180313e-10 -7.2513613e-09 1.3349463e-09 -329.63962 0 Loop time of 0.61938 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636900388 -329.639618957 -329.639618957 Force two-norm initial, final = 0.895308 1.44323e-11 Force max component initial, final = 0.863258 9.00819e-12 Final line search alpha, max atom move = 1 9.00819e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51177 | 0.51177 | 0.51177 | 0.0 | 82.63 Neigh | 0.033618 | 0.033618 | 0.033618 | 0.0 | 5.43 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 3.13 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05373 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818714 -329.60166 -329.60166 175.44156 -31.085335 30.393084 527.01694 -329.60166 0 818800 -329.60323 -329.60323 12.023886 12.218112 6.011503 17.842042 -329.60323 0 818900 -329.60324 -329.60324 -0.4890294 -0.63259206 -0.096576248 -0.7379199 -329.60324 0 819000 -329.60324 -329.60324 -0.63227377 -0.8095263 -0.82366039 -0.26363463 -329.60324 0 819100 -329.60324 -329.60324 -0.22605506 -0.38112793 -0.19753191 -0.099505343 -329.60324 0 819200 -329.60324 -329.60324 -0.0016319456 -0.001656873 -0.0016327062 -0.0016062574 -329.60324 0 819209 -329.60324 -329.60324 -0.00035080668 -0.0035998405 0.0056009551 -0.0030535347 -329.60324 0 Loop time of 0.354361 on 1 procs for 495 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601661126 -329.603241455 -329.603241455 Force two-norm initial, final = 0.678572 9.14583e-06 Force max component initial, final = 0.654729 6.9591e-06 Final line search alpha, max atom move = 1 6.9591e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28367 | 0.28367 | 0.28367 | 0.0 | 80.05 Neigh | 0.02888 | 0.02888 | 0.02888 | 0.0 | 8.15 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 3.24 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.11 Other | | 0.02986 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819209 -329.57719 -329.57719 128.051 0.30183258 23.79194 360.05922 -329.57719 0 819300 -329.57794 -329.57794 0.69411423 1.2892133 1.037119 -0.24398967 -329.57794 0 819400 -329.57794 -329.57794 -0.20132797 -0.46889064 0.052669937 -0.1877632 -329.57794 0 819500 -329.57794 -329.57794 -0.63670124 -0.23870725 -0.70785429 -0.96354218 -329.57794 0 819600 -329.57794 -329.57794 -0.003390112 -0.015787415 -0.006649952 0.012267031 -329.57794 0 819700 -329.57794 -329.57794 -0.0081695027 0.022071488 -0.0058956648 -0.040684331 -329.57794 0 819800 -329.57794 -329.57794 -5.6061096e-05 -0.00015760136 -0.00022812948 0.00021754755 -329.57794 0 819900 -329.57794 -329.57794 0.00092770001 0.00078596932 0.001242637 0.00075449373 -329.57794 0 820000 -329.57794 -329.57794 -3.3655734e-08 -3.713891e-08 -5.9307456e-08 -4.5208356e-09 -329.57794 0 820088 -329.57794 -329.57794 -1.6125776e-09 -2.5131329e-09 -2.2227115e-09 -1.0188844e-10 -329.57794 0 Loop time of 0.589081 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.577189618 -329.577943955 -329.577943955 Force two-norm initial, final = 0.463243 4.6861e-12 Force max component initial, final = 0.447383 3.12306e-12 Final line search alpha, max atom move = 1 3.12306e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.503 | 0.503 | 0.503 | 0.0 | 85.39 Neigh | 0.013353 | 0.013353 | 0.013353 | 0.0 | 2.27 Comm | 0.018227 | 0.018227 | 0.018227 | 0.0 | 3.09 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.12 Other | | 0.05365 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 820088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820088 -329.56437 -329.56437 72.97009 16.693599 13.14746 189.06921 -329.56437 0 820100 -329.56457 -329.56457 -4.016461 -3.0407744 -9.1424372 0.13382866 -329.56457 0 820200 -329.5646 -329.5646 0.90847289 1.0288493 0.2834321 1.4131373 -329.5646 0 820300 -329.5646 -329.5646 0.3157857 0.65527994 0.11868674 0.17339042 -329.5646 0 820400 -329.5646 -329.5646 0.38367991 0.41831895 0.61170905 0.12101174 -329.5646 0 820500 -329.5646 -329.5646 0.1030087 0.0096491676 -0.14705223 0.44642916 -329.5646 0 820600 -329.5646 -329.5646 -0.0035823586 -0.053842724 0.032095611 0.011000037 -329.5646 0 820700 -329.5646 -329.5646 -0.045715338 -0.026907704 -0.067916498 -0.042321813 -329.5646 0 820800 -329.5646 -329.5646 0.072981571 0.18463349 0.1492149 -0.11490368 -329.5646 0 820900 -329.5646 -329.5646 -0.0044612339 -0.0034352108 -0.0042436315 -0.0057048593 -329.5646 0 821000 -329.5646 -329.5646 -4.5013271e-05 0.00012210474 5.6841915e-05 -0.00031398647 -329.5646 0 821031 -329.5646 -329.5646 -0.00014372065 -0.00013604111 -0.00018165005 -0.00011347078 -329.5646 0 Loop time of 0.62538 on 1 procs for 943 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.564374217 -329.564596199 -329.564596199 Force two-norm initial, final = 0.244592 3.36874e-07 Force max component initial, final = 0.234951 2.25747e-07 Final line search alpha, max atom move = 1 2.25747e-07 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53723 | 0.53723 | 0.53723 | 0.0 | 85.90 Neigh | 0.011808 | 0.011808 | 0.011808 | 0.0 | 1.89 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.02 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.13 Other | | 0.05651 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 821031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821031 -329.56373 -329.56373 4.7883016 2.5496743 -0.12993412 11.945165 -329.56373 0 821100 -329.56375 -329.56375 0.15316006 -0.19300887 0.39365588 0.25883319 -329.56375 0 821200 -329.56375 -329.56375 0.24205267 0.033969521 0.48662761 0.20556087 -329.56375 0 821300 -329.56375 -329.56375 0.43754415 0.05077941 0.76461273 0.49724032 -329.56375 0 821400 -329.56375 -329.56375 -0.0029181598 -0.04196086 0.073308606 -0.040102225 -329.56375 0 821500 -329.56375 -329.56375 0.0014981732 -0.0530641 0.033271615 0.024287005 -329.56375 0 821565 -329.56375 -329.56375 0.004178441 -0.024051933 -0.035405532 0.071992788 -329.56375 0 Loop time of 0.353779 on 1 procs for 534 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.563732099 -329.563747394 -329.563747394 Force two-norm initial, final = 0.0223442 0.000108418 Force max component initial, final = 0.014845 8.94698e-05 Final line search alpha, max atom move = 1 8.94698e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30248 | 0.30248 | 0.30248 | 0.0 | 85.50 Neigh | 0.0080435 | 0.0080435 | 0.0080435 | 0.0 | 2.27 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 3.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.14 Other | | 0.03197 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 821565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821565 -329.57527 -329.57527 -63.302115 -15.357659 -13.801711 -160.74697 -329.57527 0 821600 -329.57544 -329.57544 -2.3950179 6.9938625 -4.9163442 -9.2625719 -329.57544 0 821700 -329.57544 -329.57544 -0.38147478 -0.16969204 -0.49336949 -0.48136281 -329.57544 0 821800 -329.57544 -329.57544 -0.25405223 -0.41034374 -0.25307888 -0.098734057 -329.57544 0 821900 -329.57544 -329.57544 -0.12797721 -0.064128385 -0.27606302 -0.043740216 -329.57544 0 822000 -329.57544 -329.57544 0.14155504 0.067227573 0.14648073 0.21095682 -329.57544 0 822007 -329.57544 -329.57544 -0.0042777531 -0.011723992 -0.0056456358 0.0045363679 -329.57544 0 Loop time of 0.319257 on 1 procs for 442 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575273414 -329.575443564 -329.575443564 Force two-norm initial, final = 0.208481 4.00217e-05 Force max component initial, final = 0.199771 1.45693e-05 Final line search alpha, max atom move = 1 1.45693e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26448 | 0.26448 | 0.26448 | 0.0 | 82.84 Neigh | 0.015164 | 0.015164 | 0.015164 | 0.0 | 4.75 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.16 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.13 Other | | 0.02906 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 822007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822007 -329.59859 -329.59859 -116.33599 -5.1431536 -25.274215 -318.59059 -329.59859 0 822100 -329.59922 -329.59922 1.8813086 1.2708071 -0.10537403 4.4784928 -329.59922 0 822200 -329.59923 -329.59923 -0.037223023 -0.055800355 0.31005746 -0.36592617 -329.59923 0 822300 -329.59923 -329.59923 0.0010891891 0.0017961149 0.0010388661 0.00043258624 -329.59923 0 822400 -329.59923 -329.59923 8.5240793e-07 9.0943767e-05 9.3239327e-05 -0.00018162587 -329.59923 0 822490 -329.59923 -329.59923 1.3094789e-08 9.5133413e-09 1.6159103e-08 1.3611924e-08 -329.59923 0 Loop time of 0.322146 on 1 procs for 483 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 = -329.598588654 -329.599228181 -329.599228181 Force two-norm initial, final = 0.410499 3.28365e-11 Force max component initial, final = 0.395909 2.00788e-11 Final line search alpha, max atom move = 1 2.00788e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26581 | 0.26581 | 0.26581 | 0.0 | 82.51 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 5.76 Comm | 0.010078 | 0.010078 | 0.010078 | 0.0 | 3.13 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.11 Other | | 0.02727 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822490 -329.63293 -329.63293 -157.97294 23.632453 -32.820457 -464.73082 -329.63293 0 822500 -329.63404 -329.63404 85.909313 18.36967 104.16514 135.19313 -329.63404 0 822600 -329.6343 -329.6343 1.3441268 4.0585047 1.8041888 -1.830313 -329.6343 0 822700 -329.6343 -329.6343 -0.22653686 -0.041553349 -0.77262905 0.13457181 -329.6343 0 822800 -329.6343 -329.6343 -0.012656596 -0.0078184256 -0.035887689 0.0057363255 -329.6343 0 822900 -329.6343 -329.6343 0.00093026115 0.00054519915 0.0019456761 0.00029990819 -329.6343 0 822968 -329.6343 -329.6343 -0.00022342987 -0.00035824466 -0.00033602401 2.3979056e-05 -329.6343 0 Loop time of 0.334699 on 1 procs for 478 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632931422 -329.634304282 -329.634304282 Force two-norm initial, final = 0.598835 6.20529e-07 Force max component initial, final = 0.577451 4.45042e-07 Final line search alpha, max atom move = 1 4.45042e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27115 | 0.27115 | 0.27115 | 0.0 | 81.01 Neigh | 0.02421 | 0.02421 | 0.02421 | 0.0 | 7.23 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 3.19 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.11 Other | | 0.02823 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822968 -329.67764 -329.67764 -199.57663 45.167941 -35.583645 -608.31419 -329.67764 0 823000 -329.67994 -329.67994 35.41971 69.947112 1.0276242 35.284393 -329.67994 0 823100 -329.68003 -329.68003 -5.9882466 -6.8399518 -4.8640277 -6.2607602 -329.68003 0 823200 -329.68003 -329.68003 0.3598971 -0.66877667 -0.023365528 1.7718335 -329.68003 0 823300 -329.68003 -329.68003 0.17476633 0.62862967 -0.41719529 0.31286461 -329.68003 0 823400 -329.68003 -329.68003 0.0075016998 -0.0042430916 0.013396524 0.013351667 -329.68003 0 823500 -329.68003 -329.68003 0.00047475863 0.00082164082 0.00084304722 -0.00024041216 -329.68003 0 823600 -329.68003 -329.68003 -7.4442338e-05 -0.00011146246 -4.2521702e-05 -6.9342846e-05 -329.68003 0 823700 -329.68003 -329.68003 1.8309484e-06 3.4905952e-07 9.9872049e-07 4.1450651e-06 -329.68003 0 823785 -329.68003 -329.68003 -4.3572115e-09 -4.4911836e-09 -4.7607738e-09 -3.8196772e-09 -329.68003 0 Loop time of 0.580128 on 1 procs for 817 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.677641738 -329.680030118 -329.680030118 Force two-norm initial, final = 0.784028 1.09257e-11 Force max component initial, final = 0.755746 5.91372e-12 Final line search alpha, max atom move = 1 5.91372e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 84.19 Neigh | 0.021925 | 0.021925 | 0.021925 | 0.0 | 3.78 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 3.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.05135 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823785 -329.73249 -329.73249 -245.65133 49.926261 -34.052215 -752.82803 -329.73249 0 823800 -329.73582 -329.73582 -27.951975 -24.287732 -39.498911 -20.069282 -329.73582 0 823900 -329.7362 -329.7362 4.1640132 4.9411212 5.889886 1.6610324 -329.7362 0 824000 -329.73621 -329.73621 -0.77018684 -0.84095688 0.090327888 -1.5599315 -329.73621 0 824100 -329.73621 -329.73621 -0.1815766 0.28624317 -1.2816306 0.45065766 -329.73621 0 824200 -329.73621 -329.73621 -0.024148125 -0.011250533 -0.043594358 -0.017599483 -329.73621 0 824300 -329.73621 -329.73621 -0.0026929045 -0.004999596 0.013346299 -0.016425416 -329.73621 0 824400 -329.73621 -329.73621 -0.0023051293 -0.0028270983 -0.0028700371 -0.0012182525 -329.73621 0 824481 -329.73621 -329.73621 5.1746537e-06 1.8925629e-05 -2.2198565e-05 1.8796897e-05 -329.73621 0 Loop time of 0.509299 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732489249 -329.736209583 -329.736209583 Force two-norm initial, final = 0.968673 7.02659e-08 Force max component initial, final = 0.935105 2.75679e-08 Final line search alpha, max atom move = 1 2.75679e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41748 | 0.41748 | 0.41748 | 0.0 | 81.97 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 5.97 Comm | 0.016083 | 0.016083 | 0.016083 | 0.0 | 3.16 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.04464 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 78 Dangerous builds = 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 : 824481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824481 -329.79768 -329.79768 -295.86968 38.91123 -30.970812 -895.54945 -329.79768 0 824500 -329.80262 -329.80262 -86.264862 40.726356 -41.674275 -257.84667 -329.80262 0 824600 -329.80304 -329.80304 -4.0427998 -1.0250349 -2.3540037 -8.7493607 -329.80304 0 824700 -329.80305 -329.80305 -1.7301365 -1.5584162 -3.1479061 -0.48408722 -329.80305 0 824800 -329.80305 -329.80305 -0.71908459 -1.7195848 -0.43074587 -0.0069231393 -329.80305 0 824900 -329.80305 -329.80305 0.022790789 0.079100639 0.070404803 -0.081133076 -329.80305 0 825000 -329.80305 -329.80305 0.0013632571 -0.0050431058 1.3217993e-05 0.009119659 -329.80305 0 825100 -329.80305 -329.80305 1.7190137e-05 3.7391812e-05 4.2112447e-05 -2.7933849e-05 -329.80305 0 825200 -329.80305 -329.80305 2.2022945e-06 -1.8046239e-05 -1.597295e-05 4.0626072e-05 -329.80305 0 825235 -329.80305 -329.80305 -8.7879543e-07 -9.2193087e-07 -9.1949642e-07 -7.9495901e-07 -329.80305 0 Loop time of 0.5477 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797677957 -329.803050206 -329.803050206 Force two-norm initial, final = 1.15002 1.92042e-09 Force max component initial, final = 1.11212 1.14439e-09 Final line search alpha, max atom move = 1 1.14439e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44932 | 0.44932 | 0.44932 | 0.0 | 82.04 Neigh | 0.032609 | 0.032609 | 0.032609 | 0.0 | 5.95 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 3.14 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.04775 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825235 -329.87369 -329.87369 -348.05376 12.895397 -29.90813 -1027.1485 -329.87369 0 825300 -329.88087 -329.88087 1.7642838 7.652385 5.6838627 -8.0433962 -329.88087 0 825400 -329.88096 -329.88096 0.93725423 1.4257218 1.282009 0.10403198 -329.88096 0 825500 -329.88096 -329.88096 0.51204937 -0.086518979 0.90973056 0.71293654 -329.88096 0 825600 -329.88096 -329.88096 0.38262615 0.30505896 0.40037994 0.44243954 -329.88096 0 825700 -329.88096 -329.88096 -0.0091848348 -0.096574646 0.2381948 -0.16917466 -329.88096 0 825800 -329.88096 -329.88096 0.047604882 -0.21533803 -0.13696372 0.49511639 -329.88096 0 825900 -329.88096 -329.88096 0.11168891 0.13474926 0.076748488 0.12356899 -329.88096 0 825931 -329.88096 -329.88096 -0.13577773 -0.086052917 -0.16255864 -0.15872164 -329.88096 0 Loop time of 0.505807 on 1 procs for 696 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873693033 -329.880957863 -329.880957863 Force two-norm initial, final = 1.31776 0.000309639 Force max component initial, final = 1.27518 0.000201748 Final line search alpha, max atom move = 1 0.000201748 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40835 | 0.40835 | 0.40835 | 0.0 | 80.73 Neigh | 0.03765 | 0.03765 | 0.03765 | 0.0 | 7.44 Comm | 0.016239 | 0.016239 | 0.016239 | 0.0 | 3.21 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.11 Other | | 0.04288 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825931 -329.96082 -329.96082 -395.05186 -22.777173 -30.651702 -1131.7267 -329.96082 0 826000 -329.96986 -329.96986 7.0631478 2.8935087 17.423455 0.87247981 -329.96986 0 826100 -329.96998 -329.96998 3.4447394 11.766179 2.0591853 -3.4911461 -329.96998 0 826200 -329.96999 -329.96999 2.1753264 2.787786 3.4876864 0.25050662 -329.96999 0 826300 -329.96999 -329.96999 1.0189109 2.5315305 0.98508123 -0.45987898 -329.96999 0 826400 -329.96999 -329.96999 0.78919929 1.6289818 0.33106768 0.4075484 -329.96999 0 826500 -329.96999 -329.96999 0.13553893 0.0084434346 0.13216535 0.26600801 -329.96999 0 826600 -329.96999 -329.96999 0.10480884 0.0062915382 0.29503791 0.013097063 -329.96999 0 826700 -329.96999 -329.96999 -0.0023493267 0.0052593934 -0.024157781 0.011850407 -329.96999 0 826800 -329.96999 -329.96999 -0.00022466453 0.00077526683 -0.00028749189 -0.0011617685 -329.96999 0 826874 -329.96999 -329.96999 -7.5238619e-05 -0.00018585203 -0.00016902943 0.0001291656 -329.96999 0 Loop time of 0.679312 on 1 procs for 943 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960823822 -329.969990506 -329.969990506 Force two-norm initial, final = 1.45312 3.90156e-07 Force max component initial, final = 1.40454 2.30529e-07 Final line search alpha, max atom move = 1 2.30529e-07 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54957 | 0.54957 | 0.54957 | 0.0 | 80.90 Neigh | 0.049472 | 0.049472 | 0.049472 | 0.0 | 7.28 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 3.17 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.11 Other | | 0.05779 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 137 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826874 -330.05812 -330.05812 -424.44248 -54.581094 -25.075015 -1193.6713 -330.05812 0 826900 -330.0683 -330.0683 -8.9188794 -5.3738637 18.687714 -40.070489 -330.0683 0 827000 -330.06884 -330.06884 -6.2744012 -0.75942438 -9.2749546 -8.7888247 -330.06884 0 827100 -330.06885 -330.06885 4.0692541 4.7946277 3.7149188 3.6982157 -330.06885 0 827200 -330.06885 -330.06885 0.064699764 -0.084159268 0.011021835 0.26723673 -330.06885 0 827300 -330.06886 -330.06886 0.050975702 0.080855226 -0.0054671626 0.077539043 -330.06886 0 827345 -330.06886 -330.06886 -0.00015144481 0.011040527 -0.042187051 0.03069219 -330.06886 0 Loop time of 0.358765 on 1 procs for 471 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058122276 -330.068855004 -330.068855004 Force two-norm initial, final = 1.53589 6.6924e-05 Force max component initial, final = 1.48087 5.23171e-05 Final line search alpha, max atom move = 1 5.23171e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27276 | 0.27276 | 0.27276 | 0.0 | 76.03 Neigh | 0.044678 | 0.044678 | 0.044678 | 0.0 | 12.45 Comm | 0.012197 | 0.012197 | 0.012197 | 0.0 | 3.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.11 Other | | 0.02865 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827345 -330.16228 -330.16228 -428.56724 -74.741705 -4.6049216 -1206.3551 -330.16228 0 827400 -330.17367 -330.17367 -57.486899 -10.169896 -106.04181 -56.24899 -330.17367 0 827500 -330.17391 -330.17391 -3.3129753 -3.4644161 -3.0112091 -3.4633008 -330.17391 0 827600 -330.17392 -330.17392 -0.076165397 -2.9294018 -0.1376275 2.8385331 -330.17392 0 827700 -330.17392 -330.17392 0.00029277296 9.1845324e-06 -0.00031501698 0.0011841513 -330.17392 0 827800 -330.17392 -330.17392 0.00011581235 0.00016345741 0.00015582322 2.815642e-05 -330.17392 0 827900 -330.17392 -330.17392 -4.2062049e-08 6.1737384e-07 -6.6212231e-07 -8.1437676e-08 -330.17392 0 828000 -330.17392 -330.17392 1.3150939e-07 9.5973203e-08 8.3845749e-08 2.1470922e-07 -330.17392 0 828015 -330.17392 -330.17392 7.1847954e-09 -4.2603816e-09 1.3428107e-08 1.2386661e-08 -330.17392 0 Loop time of 0.479473 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162275255 -330.173916398 -330.173916398 Force two-norm initial, final = 1.55578 2.89368e-11 Force max component initial, final = 1.49603 1.6646e-11 Final line search alpha, max atom move = 1 1.6646e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38881 | 0.38881 | 0.38881 | 0.0 | 81.09 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 7.18 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.14 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.04057 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828015 -330.26739 -330.26739 -410.47511 -94.734248 29.949137 -1166.6402 -330.26739 0 828100 -330.279 -330.279 -28.132526 -11.192782 -53.568577 -19.63622 -330.279 0 828200 -330.27906 -330.27906 -2.1540683 -2.0016048 -3.3708175 -1.0897826 -330.27906 0 828300 -330.27906 -330.27906 -0.66171704 -0.47942385 -1.2297246 -0.27600264 -330.27906 0 828400 -330.27906 -330.27906 0.0015646533 0.017637921 -0.029270299 0.016326338 -330.27906 0 828500 -330.27906 -330.27906 4.3368943e-05 -0.00067757967 0.00058200547 0.00022568103 -330.27906 0 828600 -330.27906 -330.27906 6.1321874e-06 6.7386881e-06 6.4295905e-06 5.2282834e-06 -330.27906 0 828700 -330.27906 -330.27906 8.3758786e-08 1.2905944e-07 8.4833443e-08 3.7383478e-08 -330.27906 0 828715 -330.27906 -330.27906 -3.4772729e-08 1.0954242e-07 7.4032471e-09 -2.2126386e-07 -330.27906 0 Loop time of 0.499236 on 1 procs for 700 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267391246 -330.279061682 -330.279061682 Force two-norm initial, final = 1.50931 3.09719e-10 Force max component initial, final = 1.44625 2.74371e-10 Final line search alpha, max atom move = 1 2.74371e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40325 | 0.40325 | 0.40325 | 0.0 | 80.77 Neigh | 0.036768 | 0.036768 | 0.036768 | 0.0 | 7.36 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 3.21 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.11 Other | | 0.0425 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828715 -330.36587 -330.36587 -374.46336 -128.88069 69.957912 -1064.4673 -330.36587 0 828800 -330.37635 -330.37635 -14.499955 32.305535 11.085339 -86.89074 -330.37635 0 828900 -330.37645 -330.37645 -0.67765961 0.5538166 0.31294881 -2.8997442 -330.37645 0 829000 -330.37645 -330.37645 -0.10162931 0.9030117 -0.65781767 -0.55008197 -330.37645 0 829100 -330.37645 -330.37645 0.82408109 0.68187125 0.48182392 1.3085481 -330.37645 0 829189 -330.37645 -330.37645 0.099931921 0.11456849 0.059919048 0.12530823 -330.37645 0 Loop time of 0.393069 on 1 procs for 474 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365865986 -330.376452216 -330.376452216 Force two-norm initial, final = 1.38657 0.000236041 Force max component initial, final = 1.31914 0.000155336 Final line search alpha, max atom move = 1 0.000155336 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30745 | 0.30745 | 0.30745 | 0.0 | 78.22 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 9.51 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 3.33 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.11 Other | | 0.03464 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829189 -330.44942 -330.44942 -312.00311 -169.82704 110.7408 -876.9231 -330.44942 0 829200 -330.45636 -330.45636 -254.1074 -2.12392 -398.57985 -361.61843 -330.45636 0 829300 -330.45751 -330.45751 1.5824265 4.5198175 1.8340845 -1.6066223 -330.45751 0 829400 -330.45753 -330.45753 1.5541655 0.30075151 0.30263229 4.0591127 -330.45753 0 829500 -330.45753 -330.45753 0.6255518 1.0614095 0.90406258 -0.088816714 -330.45753 0 829600 -330.45753 -330.45753 0.5526349 0.71205717 0.16770199 0.77814555 -330.45753 0 829700 -330.45753 -330.45753 0.28464595 0.094226657 0.35968333 0.40002787 -330.45753 0 829800 -330.45753 -330.45753 0.038487829 0.095134782 0.16047794 -0.14014924 -330.45753 0 829900 -330.45753 -330.45753 -0.0021606559 -0.10847113 0.19362663 -0.091637474 -330.45753 0 830000 -330.45753 -330.45753 -0.0029949348 -0.0035259839 0.00018122988 -0.0056400505 -330.45753 0 830100 -330.45753 -330.45753 -2.6282146e-05 2.5253955e-05 -0.00010687927 2.7788751e-06 -330.45753 0 830200 -330.45753 -330.45753 -7.1096889e-08 -2.7292e-07 2.7240212e-07 -2.1277278e-07 -330.45753 0 830300 -330.45753 -330.45753 1.091557e-07 9.6334118e-08 9.1008187e-08 1.4012479e-07 -330.45753 0 830333 -330.45753 -330.45753 -5.5033502e-09 -3.3111539e-09 -5.4377952e-09 -7.7611017e-09 -330.45753 0 Loop time of 1.36978 on 1 procs for 1144 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.449422299 -330.457526308 -330.457526308 Force two-norm initial, final = 1.16178 1.55788e-11 Force max component initial, final = 1.0864 9.61791e-12 Final line search alpha, max atom move = 1 9.61791e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 84.63 Neigh | 0.031992 | 0.031992 | 0.031992 | 0.0 | 2.34 Comm | 0.056983 | 0.056983 | 0.056983 | 0.0 | 4.16 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.10 Other | | 0.12 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 76 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 : 830333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830333 -330.51042 -330.51042 -207.33114 -190.59911 151.02433 -582.41864 -330.51042 0 830400 -330.51459 -330.51459 14.717932 -19.111156 28.506376 34.758576 -330.51459 0 830500 -330.51468 -330.51468 -1.8969935 -1.5868642 -4.5002009 0.39608459 -330.51468 0 830600 -330.51468 -330.51468 0.092059396 1.7280719 -0.89808631 -0.55380741 -330.51468 0 830700 -330.51468 -330.51468 0.0058550211 0.0074304547 -0.069519295 0.079653904 -330.51468 0 830800 -330.51468 -330.51468 -0.003860668 -0.0049496243 -0.0048885098 -0.00174387 -330.51468 0 830806 -330.51468 -330.51468 -0.00053418329 0.013851864 0.0013786299 -0.016833044 -330.51468 0 Loop time of 0.825911 on 1 procs for 473 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 = -330.510422379 -330.514683845 -330.514683845 Force two-norm initial, final = 0.81319 2.72582e-05 Force max component initial, final = 0.721354 2.08535e-05 Final line search alpha, max atom move = 1 2.08535e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62483 | 0.62483 | 0.62483 | 0.0 | 75.65 Neigh | 0.076998 | 0.076998 | 0.076998 | 0.0 | 9.32 Comm | 0.025764 | 0.025764 | 0.025764 | 0.0 | 3.12 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.09771 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830806 -330.54427 -330.54427 -82.573771 -186.1886 187.14243 -248.67514 -330.54427 0 830900 -330.54522 -330.54522 3.9983567 6.5464422 1.0228022 4.4258257 -330.54522 0 831000 -330.54523 -330.54523 0.1923129 -1.6937944 0.8081561 1.462577 -330.54523 0 831100 -330.54524 -330.54524 -0.64037244 -2.2647796 -2.0203314 2.3639937 -330.54524 0 831200 -330.54524 -330.54524 -0.053371498 -0.028683915 0.083916409 -0.21534699 -330.54524 0 831300 -330.54524 -330.54524 0.0021156002 -0.017654081 -0.011676457 0.035677339 -330.54524 0 831355 -330.54524 -330.54524 -1.9567232e-05 -2.7672006e-05 -4.2860884e-05 1.1831194e-05 -330.54524 0 Loop time of 1.00203 on 1 procs for 549 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.544267957 -330.545236128 -330.545236128 Force two-norm initial, final = 0.460642 1.49123e-07 Force max component initial, final = 0.307936 5.30543e-08 Final line search alpha, max atom move = 1 5.30543e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82196 | 0.82196 | 0.82196 | 0.0 | 82.03 Neigh | 0.074972 | 0.074972 | 0.074972 | 0.0 | 7.48 Comm | 0.044138 | 0.044138 | 0.044138 | 0.0 | 4.40 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.0602 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831355 -330.55201 -330.55201 -11.965483 -204.54667 210.29801 -41.647794 -330.55201 0 831400 -330.55213 -330.55213 0.42207046 -1.19673 2.6206596 -0.1577182 -330.55213 0 831500 -330.55213 -330.55213 -0.28487856 0.25732491 -1.0783528 -0.033607735 -330.55213 0 831600 -330.55213 -330.55213 0.32247501 0.78565447 0.31927271 -0.13750216 -330.55213 0 831700 -330.55213 -330.55213 0.051940663 -0.20259593 0.29824022 0.060177702 -330.55213 0 831800 -330.55213 -330.55213 0.0003022058 0.00035138257 0.0020249584 -0.0014697235 -330.55213 0 831900 -330.55213 -330.55213 9.0217639e-06 7.2683575e-05 4.7683566e-05 -9.3301849e-05 -330.55213 0 832000 -330.55213 -330.55213 1.9465655e-06 3.5955978e-06 1.0702596e-06 1.173839e-06 -330.55213 0 832100 -330.55213 -330.55213 2.6078206e-08 3.0922424e-07 -1.3871209e-07 -9.2277525e-08 -330.55213 0 832129 -330.55213 -330.55213 -2.3824188e-07 -3.1234477e-07 -8.2440928e-08 -3.1993994e-07 -330.55213 0 Loop time of 1.20393 on 1 procs for 774 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.552013646 -330.552130572 -330.552130572 Force two-norm initial, final = 0.367619 5.68289e-10 Force max component initial, final = 0.260392 3.96161e-10 Final line search alpha, max atom move = 1 3.96161e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97515 | 0.97515 | 0.97515 | 0.0 | 81.00 Neigh | 0.02224 | 0.02224 | 0.02224 | 0.0 | 1.85 Comm | 0.030198 | 0.030198 | 0.030198 | 0.0 | 2.51 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.01597 | 0.01597 | 0.01597 | 0.0 | 1.33 Other | | 0.1602 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 832129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832129 -330.53931 -330.53931 27.963234 -227.36953 221.14715 90.112076 -330.53931 0 832200 -330.53951 -330.53951 -8.2605205 -15.555581 -7.2503383 -1.9756421 -330.53951 0 832300 -330.53951 -330.53951 -0.3423788 -0.38176033 0.11104373 -0.75641979 -330.53951 0 832400 -330.53951 -330.53951 -0.18621628 0.13152589 -0.47323472 -0.21694 -330.53951 0 832500 -330.53951 -330.53951 -0.0048941426 -0.0058541232 -0.01915866 0.010330355 -330.53951 0 832600 -330.53951 -330.53951 -0.00011305737 -0.00028883264 0.00024901442 -0.0002993539 -330.53951 0 832700 -330.53951 -330.53951 -4.8170141e-05 -0.00026870507 -8.1584124e-05 0.00020577877 -330.53951 0 832800 -330.53951 -330.53951 -9.3521663e-07 -6.353509e-07 -5.018427e-07 -1.6684563e-06 -330.53951 0 832900 -330.53951 -330.53951 1.0031524e-08 2.1021229e-08 1.4286279e-07 -1.3378945e-07 -330.53951 0 833000 -330.53951 -330.53951 3.481651e-09 -2.1944446e-08 1.7982783e-08 1.4406616e-08 -330.53951 0 833004 -330.53951 -330.53951 -3.2505837e-09 -9.1419661e-09 2.3976372e-10 -8.4954867e-10 -330.53951 0 Loop time of 1.46584 on 1 procs for 875 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 = -330.539307387 -330.539508699 -330.539508699 Force two-norm initial, final = 0.410116 1.39041e-11 Force max component initial, final = 0.281527 1.13235e-11 Final line search alpha, max atom move = 1 1.13235e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.29 | 1.29 | 1.29 | 0.0 | 88.00 Neigh | 0.02194 | 0.02194 | 0.02194 | 0.0 | 1.50 Comm | 0.050518 | 0.050518 | 0.050518 | 0.0 | 3.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.07 Other | | 0.1023 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833004 -330.51202 -330.51202 71.608281 -231.26218 228.70164 217.38538 -330.51202 0 833100 -330.51265 -330.51265 -1.5473691 -1.6201712 -1.029478 -1.9924581 -330.51265 0 833200 -330.51265 -330.51265 0.9536298 0.89192105 0.67261696 1.2963514 -330.51265 0 833300 -330.51265 -330.51265 -0.11955039 0.21339404 -0.54823393 -0.023811281 -330.51265 0 833400 -330.51265 -330.51265 -0.090010214 -0.11357755 -0.059479544 -0.09697355 -330.51265 0 833500 -330.51265 -330.51265 0.00013043155 0.00060558287 0.00011012049 -0.00032440871 -330.51265 0 833600 -330.51265 -330.51265 -0.00015723334 -0.00042672284 -4.1245059e-05 -3.7321275e-06 -330.51265 0 833637 -330.51265 -330.51265 5.3104759e-06 4.6977219e-05 -7.172215e-05 4.0676359e-05 -330.51265 0 Loop time of 1.06708 on 1 procs for 633 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.512020774 -330.512650791 -330.512650791 Force two-norm initial, final = 0.492238 1.24805e-07 Force max component initial, final = 0.286354 8.87913e-08 Final line search alpha, max atom move = 1 8.87913e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89387 | 0.89387 | 0.89387 | 0.0 | 83.77 Neigh | 0.046366 | 0.046366 | 0.046366 | 0.0 | 4.35 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 2.67 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.09757 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833637 -330.47629 -330.47629 102.89794 -218.34436 222.82435 304.21383 -330.47629 0 833700 -330.47732 -330.47732 -3.2954684 -5.5289009 -0.13313914 -4.2243653 -330.47732 0 833800 -330.47733 -330.47733 0.18354912 0.83677 1.8306151 -2.1167378 -330.47733 0 833900 -330.47733 -330.47733 2.1852652 2.88181 2.2474388 1.4265467 -330.47733 0 834000 -330.47733 -330.47733 0.11520108 0.052110861 0.13467853 0.15881385 -330.47733 0 834100 -330.47733 -330.47733 7.2976839e-05 0.001374961 0.00049221517 -0.0016482456 -330.47733 0 834200 -330.47733 -330.47733 3.4587373e-06 2.5209479e-06 1.6546045e-05 -8.6907811e-06 -330.47733 0 834300 -330.47733 -330.47733 1.0403403e-07 -3.4131738e-08 1.8017354e-07 1.6606029e-07 -330.47733 0 834400 -330.47733 -330.47733 -3.8178842e-10 -3.1265372e-08 5.0408085e-09 2.5079198e-08 -330.47733 0 834441 -330.47733 -330.47733 -2.9407854e-09 -5.4631526e-09 -4.35497e-09 9.9576638e-10 -330.47733 0 Loop time of 1.34487 on 1 procs for 804 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476293238 -330.477327777 -330.477327777 Force two-norm initial, final = 0.552796 1.06262e-11 Force max component initial, final = 0.376706 6.76765e-12 Final line search alpha, max atom move = 1 6.76765e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 83.63 Neigh | 0.059136 | 0.059136 | 0.059136 | 0.0 | 4.40 Comm | 0.03316 | 0.03316 | 0.03316 | 0.0 | 2.47 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.1269 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 834441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834441 -330.43796 -330.43796 112.29084 -186.44769 197.93743 325.38278 -330.43796 0 834500 -330.43904 -330.43904 4.5077514 6.8569002 4.3010481 2.365306 -330.43904 0 834600 -330.43906 -330.43906 -0.20805999 -0.21612388 -0.30707857 -0.10097752 -330.43906 0 834700 -330.43906 -330.43906 -0.0086798059 -0.015022113 -0.045953141 0.034935836 -330.43906 0 834800 -330.43906 -330.43906 -7.1893212e-05 -6.8757988e-05 -7.6424528e-05 -7.0497119e-05 -330.43906 0 834900 -330.43906 -330.43906 3.2071593e-07 -2.1188776e-07 1.171929e-06 2.1065787e-09 -330.43906 0 835000 -330.43906 -330.43906 -3.1359216e-08 -1.4318964e-07 1.3149053e-07 -8.2378544e-08 -330.43906 0 835100 -330.43906 -330.43906 -2.6489331e-08 -6.1779173e-08 4.1723497e-08 -5.9412316e-08 -330.43906 0 835123 -330.43906 -330.43906 1.3424537e-08 1.8633751e-08 2.6395899e-08 -4.7560395e-09 -330.43906 0 Loop time of 1.16581 on 1 procs for 682 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437958995 -330.439062121 -330.439062121 Force two-norm initial, final = 0.540514 4.39997e-11 Force max component initial, final = 0.40295 3.26864e-11 Final line search alpha, max atom move = 1 3.26864e-11 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93297 | 0.93297 | 0.93297 | 0.0 | 80.03 Neigh | 0.041077 | 0.041077 | 0.041077 | 0.0 | 3.52 Comm | 0.030596 | 0.030596 | 0.030596 | 0.0 | 2.62 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Other | | 0.1603 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 60 Dangerous builds = 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 : 835123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835123 -330.40182 -330.40182 109.64247 -128.16793 161.1699 295.92545 -330.40182 0 835200 -330.4027 -330.4027 2.6805499 4.7972557 -0.23307718 3.4774713 -330.4027 0 835300 -330.40271 -330.40271 -0.033547589 0.041720593 -0.13011895 -0.01224441 -330.40271 0 835400 -330.40271 -330.40271 -0.00025760164 -0.0034098459 -0.0052922806 0.0079293215 -330.40271 0 835500 -330.40271 -330.40271 7.6674242e-07 6.3430595e-06 -3.5331767e-06 -5.0965552e-07 -330.40271 0 835600 -330.40271 -330.40271 1.6523459e-08 5.5313187e-09 2.5617505e-08 1.8421553e-08 -330.40271 0 835620 -330.40271 -330.40271 -1.8225946e-09 -1.0310062e-08 -6.2076762e-09 1.1049954e-08 -330.40271 0 Loop time of 0.841073 on 1 procs for 497 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401815717 -330.402708168 -330.402708168 Force two-norm initial, final = 0.461646 3.89906e-11 Force max component initial, final = 0.366501 1.36841e-11 Final line search alpha, max atom move = 1 1.36841e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68534 | 0.68534 | 0.68534 | 0.0 | 81.48 Neigh | 0.041895 | 0.041895 | 0.041895 | 0.0 | 4.98 Comm | 0.040864 | 0.040864 | 0.040864 | 0.0 | 4.86 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.07 Other | | 0.07234 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835620 -330.37186 -330.37186 101.60714 -47.960043 118.75767 234.02379 -330.37186 0 835700 -330.37242 -330.37242 1.625223 -1.2584229 0.1793474 5.9547446 -330.37242 0 835800 -330.37243 -330.37243 -0.69531174 -0.16253626 -1.2994258 -0.62397313 -330.37243 0 835900 -330.37243 -330.37243 -0.43906172 -1.2159148 -0.73037276 0.62910241 -330.37243 0 836000 -330.37243 -330.37243 0.032660702 0.044160334 0.16228303 -0.10846126 -330.37243 0 836100 -330.37243 -330.37243 0.0018302775 -0.0021920209 -0.0048138686 0.012496722 -330.37243 0 836200 -330.37243 -330.37243 8.1127329e-06 1.3585894e-05 1.51096e-05 -4.3572948e-06 -330.37243 0 836300 -330.37243 -330.37243 2.8820053e-07 3.2115883e-07 3.0032353e-07 2.4311923e-07 -330.37243 0 836390 -330.37243 -330.37243 -7.303129e-09 3.3592903e-08 3.2428687e-08 -8.7930977e-08 -330.37243 0 Loop time of 1.28112 on 1 procs for 770 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 = -330.371856842 -330.372426577 -330.372426577 Force two-norm initial, final = 0.343813 1.26949e-10 Force max component initial, final = 0.289861 1.08907e-10 Final line search alpha, max atom move = 1 1.08907e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0982 | 1.0982 | 1.0982 | 0.0 | 85.72 Neigh | 0.035797 | 0.035797 | 0.035797 | 0.0 | 2.79 Comm | 0.032038 | 0.032038 | 0.032038 | 0.0 | 2.50 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.07 Other | | 0.1141 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 836390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836390 -330.35118 -330.35118 76.516633 13.014001 71.265518 145.27038 -330.35118 0 836400 -330.3514 -330.3514 0.61465363 15.906246 6.5374605 -20.599746 -330.3514 0 836500 -330.35143 -330.35143 0.84671587 1.2551953 0.90298432 0.38196801 -330.35143 0 836600 -330.35143 -330.35143 0.34764458 1.2158002 -0.53010862 0.35724211 -330.35143 0 836700 -330.35143 -330.35143 0.032935387 0.0011079397 0.071043195 0.026655026 -330.35143 0 836761 -330.35143 -330.35143 7.1206689e-05 -0.0080521116 0.0073696435 0.00089608815 -330.35143 0 Loop time of 0.527417 on 1 procs for 371 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351182294 -330.351429778 -330.351429778 Force two-norm initial, final = 0.210842 1.67797e-05 Force max component initial, final = 0.179946 9.97476e-06 Final line search alpha, max atom move = 1 9.97476e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43198 | 0.43198 | 0.43198 | 0.0 | 81.90 Neigh | 0.021594 | 0.021594 | 0.021594 | 0.0 | 4.09 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 4.31 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.08 Other | | 0.05065 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 836761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836761 -330.34144 -330.34144 21.156539 13.090416 17.981816 32.397386 -330.34144 0 836800 -330.34148 -330.34148 0.50108037 1.855235 2.9628607 -3.3148546 -330.34148 0 836900 -330.34148 -330.34148 -0.39553485 -0.89577077 -0.15420135 -0.13663244 -330.34148 0 837000 -330.34148 -330.34148 -0.13585945 0.069268506 -0.26518395 -0.21166291 -330.34148 0 837100 -330.34148 -330.34148 -0.3127182 -0.24554722 -0.33767558 -0.3549318 -330.34148 0 837200 -330.34148 -330.34148 -0.011233101 -0.026319593 -0.01372395 0.0063442396 -330.34148 0 837300 -330.34148 -330.34148 -0.0010018182 -0.00021297844 -0.0014639573 -0.001328519 -330.34148 0 837400 -330.34148 -330.34148 -0.00012753534 -0.00016283131 -9.1330969e-05 -0.00012844374 -330.34148 0 837500 -330.34148 -330.34148 9.1366534e-07 1.6745368e-05 -2.0652895e-05 6.6485222e-06 -330.34148 0 837600 -330.34148 -330.34148 -5.8108771e-10 1.4803407e-09 9.9959196e-10 -4.2231958e-09 -330.34148 0 837625 -330.34148 -330.34148 -6.0421064e-09 5.2500633e-09 -2.7936673e-09 -2.0582715e-08 -330.34148 0 Loop time of 1.34897 on 1 procs for 864 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 = -330.341442617 -330.341478461 -330.341478461 Force two-norm initial, final = 0.0547523 2.72343e-11 Force max component initial, final = 0.0401331 2.54976e-11 Final line search alpha, max atom move = 1 2.54976e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2145 | 1.2145 | 1.2145 | 0.0 | 90.03 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 0.82 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 1.81 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.07 Other | | 0.09791 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 20 Dangerous builds = 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 : 837625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837625 -330.34302 -330.34302 -50.733563 -24.710041 -37.521131 -89.969518 -330.34302 0 837700 -330.34308 -330.34308 2.6973337 2.5606734 4.0799487 1.4513791 -330.34308 0 837800 -330.34308 -330.34308 0.50179071 0.52445629 0.44638095 0.53453489 -330.34308 0 837900 -330.34308 -330.34308 0.0026404018 0.031069428 -0.018723782 -0.0044244416 -330.34308 0 838000 -330.34308 -330.34308 0.0017477906 0.0021810585 0.0099342748 -0.0068719615 -330.34308 0 838015 -330.34308 -330.34308 -0.0066457388 -0.0076100315 -0.0077157971 -0.0046113879 -330.34308 0 Loop time of 0.678795 on 1 procs for 390 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34302098 -330.343079451 -330.343079451 Force two-norm initial, final = 0.12725 1.47277e-05 Force max component initial, final = 0.111454 9.55781e-06 Final line search alpha, max atom move = 1 9.55781e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51991 | 0.51991 | 0.51991 | 0.0 | 76.59 Neigh | 0.03074 | 0.03074 | 0.03074 | 0.0 | 4.53 Comm | 0.053824 | 0.053824 | 0.053824 | 0.0 | 7.93 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.07 Other | | 0.07379 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 36 Dangerous builds = 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 : 838015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838015 -330.35567 -330.35567 -108.53622 -34.584491 -89.304255 -201.71992 -330.35567 0 838100 -330.35598 -330.35598 2.0260371 4.3482182 -3.3489698 5.0788629 -330.35598 0 838200 -330.35599 -330.35599 -1.1081835 -0.77429609 -1.6730209 -0.87723339 -330.35599 0 838300 -330.35599 -330.35599 -0.065091521 -0.053506077 -0.067264673 -0.074503813 -330.35599 0 838400 -330.35599 -330.35599 0.00065908694 0.0092804267 0.014390679 -0.021693844 -330.35599 0 838500 -330.35599 -330.35599 -8.8244214e-05 -0.0017786204 -0.00053630682 0.0020501946 -330.35599 0 838600 -330.35599 -330.35599 1.126206e-05 9.6126719e-06 1.3787266e-05 1.0386241e-05 -330.35599 0 838700 -330.35599 -330.35599 -1.2216048e-09 1.4968135e-08 -1.1407834e-08 -7.2251159e-09 -330.35599 0 838780 -330.35599 -330.35599 -7.0964598e-08 -5.1623176e-08 -5.9303788e-08 -1.0196683e-07 -330.35599 0 Loop time of 1.2331 on 1 procs for 765 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 = -330.355669922 -330.355989031 -330.355989031 Force two-norm initial, final = 0.283841 1.60599e-10 Force max component initial, final = 0.249879 1.26311e-10 Final line search alpha, max atom move = 1 1.26311e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99196 | 0.99196 | 0.99196 | 0.0 | 80.44 Neigh | 0.060973 | 0.060973 | 0.060973 | 0.0 | 4.94 Comm | 0.062956 | 0.062956 | 0.062956 | 0.0 | 5.11 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.013019 | 0.013019 | 0.013019 | 0.0 | 1.06 Other | | 0.1041 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 42 Dangerous builds = 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 : 838780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838780 -330.37816 -330.37816 -137.31522 14.35681 -134.33258 -291.96989 -330.37816 0 838800 -330.37876 -330.37876 -33.885654 2.1308543 -72.183511 -31.604306 -330.37876 0 838900 -330.37886 -330.37886 -1.1526904 -0.63941792 -1.8941669 -0.92448631 -330.37886 0 839000 -330.37887 -330.37887 -0.38250111 -0.47605441 -0.68306959 0.01162065 -330.37887 0 839100 -330.37887 -330.37887 -0.37732101 0.00097272306 -0.34221329 -0.79072246 -330.37887 0 839200 -330.37887 -330.37887 -0.0013673291 -0.0053051921 0.047464315 -0.04626111 -330.37887 0 839300 -330.37887 -330.37887 -2.2013754e-05 0.00022214309 -0.00027800218 -1.0182172e-05 -330.37887 0 839400 -330.37887 -330.37887 -5.7794118e-06 -6.082913e-05 -0.00012732535 0.00017081624 -330.37887 0 839500 -330.37887 -330.37887 8.640062e-08 7.429438e-08 9.2087521e-08 9.2819958e-08 -330.37887 0 839511 -330.37887 -330.37887 -4.4194081e-08 -3.3036543e-08 -6.5657274e-08 -3.3888425e-08 -330.37887 0 Loop time of 1.22565 on 1 procs for 731 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378164412 -330.378867931 -330.378867931 Force two-norm initial, final = 0.409474 1.14375e-10 Force max component initial, final = 0.36164 8.13164e-11 Final line search alpha, max atom move = 1 8.13164e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 84.44 Neigh | 0.058599 | 0.058599 | 0.058599 | 0.0 | 4.78 Comm | 0.031775 | 0.031775 | 0.031775 | 0.0 | 2.59 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.09951 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 839511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839511 -330.40796 -330.40796 -149.69524 87.226034 -174.24352 -362.06822 -330.40796 0 839600 -330.40907 -330.40907 -0.87390341 -0.23794634 -6.9890094 4.6052455 -330.40907 0 839700 -330.40908 -330.40908 -0.413825 -0.60956065 0.11391349 -0.74582784 -330.40908 0 839800 -330.40908 -330.40908 -0.13033467 0.34765668 -0.15822654 -0.58043417 -330.40908 0 839900 -330.40908 -330.40908 0.01648753 0.065582344 -0.014561213 -0.0015585415 -330.40908 0 839939 -330.40908 -330.40908 0.0070856237 0.0024275071 0.009930558 0.0088988061 -330.40908 0 Loop time of 0.330506 on 1 procs for 428 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407960746 -330.409082687 -330.409082687 Force two-norm initial, final = 0.522317 1.94436e-05 Force max component initial, final = 0.448411 1.22979e-05 Final line search alpha, max atom move = 1 1.22979e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26936 | 0.26936 | 0.26936 | 0.0 | 81.50 Neigh | 0.01995 | 0.01995 | 0.01995 | 0.0 | 6.04 Comm | 0.010514 | 0.010514 | 0.010514 | 0.0 | 3.18 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.13 Other | | 0.03017 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839939 -330.4417 -330.4417 -159.02223 142.00953 -210.28316 -408.79304 -330.4417 0 840000 -330.44313 -330.44313 -4.7902458 -18.236426 -11.576786 15.442475 -330.44313 0 840100 -330.44318 -330.44318 -0.89187517 -4.3970814 0.56445583 1.157 -330.44318 0 840200 -330.44318 -330.44318 1.0227662 0.87698618 1.1280943 1.063218 -330.44318 0 840300 -330.44318 -330.44318 -0.10598309 0.84333507 -1.0358678 -0.12541658 -330.44318 0 840400 -330.44318 -330.44318 -0.013756263 0.009331708 -0.057279599 0.0066791021 -330.44318 0 840500 -330.44318 -330.44318 -0.052152728 -0.014721977 -0.05942988 -0.082306328 -330.44318 0 840600 -330.44318 -330.44318 -0.019207726 0.025216531 -0.063064338 -0.019775371 -330.44318 0 840700 -330.44318 -330.44318 8.6315426e-05 0.00021402627 -7.0935656e-05 0.00011585566 -330.44318 0 840800 -330.44318 -330.44318 -1.940916e-06 2.2690234e-06 3.5155929e-06 -1.1607364e-05 -330.44318 0 840900 -330.44318 -330.44318 5.9504858e-09 3.1935571e-08 -5.767659e-08 4.3592476e-08 -330.44318 0 840925 -330.44318 -330.44318 8.3127932e-09 1.8478966e-09 2.1701735e-08 1.3887484e-09 -330.44318 0 Loop time of 0.776611 on 1 procs for 986 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 = -330.441697125 -330.443177181 -330.443177181 Force two-norm initial, final = 0.609584 3.5295e-11 Force max component initial, final = 0.506211 2.68724e-11 Final line search alpha, max atom move = 1 2.68724e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64801 | 0.64801 | 0.64801 | 0.0 | 83.44 Neigh | 0.033681 | 0.033681 | 0.033681 | 0.0 | 4.34 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 3.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.12 Other | | 0.07022 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840925 -330.47532 -330.47532 -157.54623 176.37093 -238.97817 -410.03144 -330.47532 0 841000 -330.47683 -330.47683 -0.53280418 13.108209 -14.483071 -0.22355074 -330.47683 0 841100 -330.47688 -330.47688 -0.24504878 0.30448768 -0.12352934 -0.91610467 -330.47688 0 841200 -330.47688 -330.47688 -0.0079263974 0.14183451 -0.27735231 0.1117386 -330.47688 0 841300 -330.47688 -330.47688 0.044149418 0.028394737 0.057973563 0.046079955 -330.47688 0 841395 -330.47688 -330.47688 -0.00070653094 -0.00076575757 -0.00042132253 -0.00093251271 -330.47688 0 Loop time of 0.679268 on 1 procs for 470 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475322597 -330.476883179 -330.476883179 Force two-norm initial, final = 0.639619 1.81409e-06 Force max component initial, final = 0.50767 1.15475e-06 Final line search alpha, max atom move = 1 1.15475e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57414 | 0.57414 | 0.57414 | 0.0 | 84.52 Neigh | 0.042022 | 0.042022 | 0.042022 | 0.0 | 6.19 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 4.14 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.03442 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841395 -330.50341 -330.50341 -128.19127 203.74375 -253.92853 -334.38903 -330.50341 0 841400 -330.5038 -330.5038 -6.0777323 -6.2349667 320.05693 -332.05516 -330.5038 0 841500 -330.50453 -330.50453 -0.5366068 0.078238227 1.0322288 -2.7202874 -330.50453 0 841600 -330.50454 -330.50454 -0.060267038 -0.70701782 0.63906677 -0.11285006 -330.50454 0 841700 -330.50454 -330.50454 -0.066390156 0.44006798 0.095187845 -0.73442629 -330.50454 0 841800 -330.50455 -330.50455 -0.1128519 -0.31617447 0.22151803 -0.24389925 -330.50455 0 841900 -330.50455 -330.50455 -0.042088377 0.038384851 -0.090013999 -0.074635982 -330.50455 0 842000 -330.50455 -330.50455 -0.068808626 0.0035901128 -0.14854187 -0.061474117 -330.50455 0 842100 -330.50455 -330.50455 -0.050307979 -0.047741686 -0.051960311 -0.05122194 -330.50455 0 842200 -330.50455 -330.50455 -0.00016677322 -0.00018201906 -0.00011837462 -0.00019992596 -330.50455 0 842299 -330.50455 -330.50455 8.6270148e-08 8.5705189e-08 7.8394453e-08 9.47108e-08 -330.50455 0 Loop time of 1.35527 on 1 procs for 904 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 = -330.503409569 -330.504545122 -330.504545122 Force two-norm initial, final = 0.586915 2.09573e-10 Force max component initial, final = 0.413953 1.17263e-10 Final line search alpha, max atom move = 1 1.17263e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 85.89 Neigh | 0.0683 | 0.0683 | 0.0683 | 0.0 | 5.04 Comm | 0.033549 | 0.033549 | 0.033549 | 0.0 | 2.48 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.06 Other | | 0.08829 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842299 -330.51888 -330.51888 -63.984066 228.48893 -251.07361 -169.36752 -330.51888 0 842300 -330.51898 -330.51898 140.12113 206.09943 80.534582 133.72938 -330.51898 0 842400 -330.51929 -330.51929 -3.3697584 -8.2900207 0.37843422 -2.1976887 -330.51929 0 842500 -330.5193 -330.5193 -0.55212834 -0.90946187 -0.33985871 -0.40706443 -330.5193 0 842600 -330.5193 -330.5193 0.25450011 0.18493778 0.36243768 0.21612488 -330.5193 0 842700 -330.5193 -330.5193 -1.2959221 -0.089578207 -2.3378269 -1.4603613 -330.5193 0 842800 -330.5193 -330.5193 -0.34148553 0.08526299 -0.81511117 -0.29460841 -330.5193 0 842900 -330.5193 -330.5193 -0.24054195 0.23399982 -0.6112334 -0.34439229 -330.5193 0 843000 -330.5193 -330.5193 -0.031721712 -0.054460529 -0.016738211 -0.023966396 -330.5193 0 843100 -330.5193 -330.5193 0.0077927844 -0.0184459 -0.019184511 0.061008765 -330.5193 0 843200 -330.5193 -330.5193 2.5780892e-05 8.9404939e-05 5.7242267e-05 -6.9304529e-05 -330.5193 0 843300 -330.5193 -330.5193 -3.9078909e-06 5.446226e-06 -2.0605001e-05 3.4351025e-06 -330.5193 0 843400 -330.5193 -330.5193 5.6623168e-08 -8.364306e-07 1.0196047e-06 -1.3304597e-08 -330.5193 0 843426 -330.5193 -330.5193 9.5116685e-08 2.5108169e-07 1.1472977e-07 -8.0461408e-08 -330.5193 0 Loop time of 1.22424 on 1 procs for 1127 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 = -330.518882316 -330.519297899 -330.519297899 Force two-norm initial, final = 0.472873 3.57641e-10 Force max component initial, final = 0.310774 3.10649e-10 Final line search alpha, max atom move = 1 3.10649e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96145 | 0.96145 | 0.96145 | 0.0 | 78.53 Neigh | 0.097314 | 0.097314 | 0.097314 | 0.0 | 7.95 Comm | 0.027219 | 0.027219 | 0.027219 | 0.0 | 2.22 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.08 Other | | 0.137 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843426 -330.51458 -330.51458 19.836905 242.67325 -235.90057 52.738034 -330.51458 0 843500 -330.51475 -330.51475 -2.1515404 -1.2139614 -2.5813807 -2.659279 -330.51475 0 843600 -330.51475 -330.51475 3.2469127 1.9466878 1.0319705 6.7620797 -330.51475 0 843700 -330.51475 -330.51475 1.3382628 -0.14966153 1.3145255 2.8499243 -330.51475 0 843800 -330.51475 -330.51475 0.35555755 2.7086991 -1.161201 -0.4808255 -330.51475 0 843900 -330.51475 -330.51475 -0.7439989 -0.85024966 -1.3594135 -0.02233355 -330.51475 0 844000 -330.51475 -330.51475 0.00019343657 0.0015940183 3.8453295e-05 -0.0010521619 -330.51475 0 844100 -330.51475 -330.51475 7.392625e-05 2.4908828e-05 4.8411989e-05 0.00014845793 -330.51475 0 844113 -330.51475 -330.51475 -1.5698868e-05 3.8008897e-05 -8.4903803e-06 -7.6615119e-05 -330.51475 0 Loop time of 0.953986 on 1 procs for 687 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514577488 -330.514751417 -330.514751417 Force two-norm initial, final = 0.424812 1.49261e-07 Force max component initial, final = 0.300357 9.48244e-08 Final line search alpha, max atom move = 1 9.48244e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80324 | 0.80324 | 0.80324 | 0.0 | 84.20 Neigh | 0.0040791 | 0.0040791 | 0.0040791 | 0.0 | 0.43 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 4.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.1014 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 844113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844113 -330.48416 -330.48416 178.24121 296.17873 -210.79747 449.34238 -330.48416 0 844200 -330.48604 -330.48604 -1.2885205 0.3646227 -0.57940817 -3.650776 -330.48604 0 844300 -330.48607 -330.48607 -2.745088 -9.2338129 -0.048706257 1.0472553 -330.48607 0 844400 -330.48607 -330.48607 -0.11372172 0.32781576 -0.17582623 -0.49315467 -330.48607 0 844500 -330.48607 -330.48607 -0.32039763 -0.049842441 -1.2708496 0.35949913 -330.48607 0 844600 -330.48607 -330.48607 -0.22313565 -0.42278901 -0.49581446 0.24919652 -330.48607 0 844700 -330.48607 -330.48607 -0.10758287 -0.0099663654 -0.37741329 0.064631037 -330.48607 0 844780 -330.48607 -330.48607 -0.042460037 -0.071774784 -0.012995072 -0.042610255 -330.48607 0 Loop time of 0.546627 on 1 procs for 667 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484164163 -330.486066406 -330.486066406 Force two-norm initial, final = 0.73289 0.000126056 Force max component initial, final = 0.556161 8.88307e-05 Final line search alpha, max atom move = 1 8.88307e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43344 | 0.43344 | 0.43344 | 0.0 | 79.29 Neigh | 0.03299 | 0.03299 | 0.03299 | 0.0 | 6.04 Comm | 0.017126 | 0.017126 | 0.017126 | 0.0 | 3.13 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.11 Other | | 0.06234 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844780 -330.42349 -330.42349 391.86677 356.91382 -171.72658 990.41306 -330.42349 0 844800 -330.42991 -330.42991 -76.840481 -124.96385 -38.109841 -67.447751 -330.42991 0 844900 -330.43074 -330.43074 -0.44951728 -16.208135 22.22476 -7.3651778 -330.43074 0 845000 -330.43075 -330.43075 5.1569272 11.703802 2.5899562 1.1770233 -330.43075 0 845100 -330.43075 -330.43075 -0.14231043 -0.27867719 0.15398902 -0.30224311 -330.43075 0 845200 -330.43075 -330.43075 0.097017311 0.088833148 0.095569328 0.10664946 -330.43075 0 845300 -330.43075 -330.43075 0.019724892 -0.059066395 0.054696238 0.063544832 -330.43075 0 845400 -330.43075 -330.43075 0.05220597 0.046888695 -0.0016881903 0.11141741 -330.43075 0 845500 -330.43075 -330.43075 0.063047518 0.058460188 0.06006263 0.070619735 -330.43075 0 845600 -330.43075 -330.43075 5.1832984e-05 -0.00043234801 5.8682847e-05 0.00052916412 -330.43075 0 845700 -330.43075 -330.43075 1.2267877e-06 -6.0121246e-07 2.6511904e-06 1.6303852e-06 -330.43075 0 845739 -330.43075 -330.43075 -3.3018535e-07 -3.9507311e-07 -2.2022994e-07 -3.7525299e-07 -330.43075 0 Loop time of 0.760733 on 1 procs for 959 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423492828 -330.430753356 -330.430753356 Force two-norm initial, final = 1.36406 7.32777e-10 Force max component initial, final = 1.22603 4.89167e-10 Final line search alpha, max atom move = 1 4.89167e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63995 | 0.63995 | 0.63995 | 0.0 | 84.12 Neigh | 0.02714 | 0.02714 | 0.02714 | 0.0 | 3.57 Comm | 0.022774 | 0.022774 | 0.022774 | 0.0 | 2.99 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.13 Other | | 0.06968 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845739 -330.34123 -330.34123 496.79583 308.51694 -125.18081 1307.0514 -330.34123 0 845800 -330.35283 -330.35283 -20.179169 -72.942344 7.159264 5.2455733 -330.35283 0 845900 -330.35297 -330.35297 0.99306795 1.1039588 0.66568872 1.2095564 -330.35297 0 846000 -330.35298 -330.35298 -0.49387782 -0.77183356 0.61943706 -1.329237 -330.35298 0 846100 -330.35298 -330.35298 0.00042385268 -0.084155687 0.12750182 -0.042074574 -330.35298 0 846188 -330.35298 -330.35298 0.0013219335 0.0074025666 0.0024107582 -0.0058475242 -330.35298 0 Loop time of 0.474103 on 1 procs for 449 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341230065 -330.352975852 -330.352975852 Force two-norm initial, final = 1.73047 2.33e-05 Force max component initial, final = 1.61845 9.17018e-06 Final line search alpha, max atom move = 1 9.17018e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36725 | 0.36725 | 0.36725 | 0.0 | 77.46 Neigh | 0.03001 | 0.03001 | 0.03001 | 0.0 | 6.33 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 5.65 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.09 Other | | 0.04957 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846188 -330.24642 -330.24642 531.49692 221.06065 -79.834657 1453.2648 -330.24642 0 846200 -330.25864 -330.25864 6.891915 34.764957 7.0569873 -21.1462 -330.25864 0 846300 -330.26037 -330.26037 15.305423 7.391828 15.249345 23.275095 -330.26037 0 846400 -330.26041 -330.26041 0.95439809 -0.57462617 1.9963722 1.4414482 -330.26041 0 846500 -330.26041 -330.26041 0.78026642 1.3976481 -0.3608239 1.3039751 -330.26041 0 846600 -330.26041 -330.26041 -0.46814009 -0.45909881 -0.24806833 -0.69725313 -330.26041 0 846700 -330.26041 -330.26041 -0.21950229 -0.17690254 -0.37419138 -0.10741295 -330.26041 0 846800 -330.26041 -330.26041 0.032437316 0.00092083201 -0.15146724 0.24785836 -330.26041 0 846900 -330.26041 -330.26041 -0.089167349 -0.093833743 -0.038958675 -0.13470963 -330.26041 0 847000 -330.26041 -330.26041 -9.6877773e-06 -0.00013877349 -0.00011896304 0.0002286732 -330.26041 0 847044 -330.26041 -330.26041 -0.00018909279 -3.5064025e-05 -0.00014780219 -0.00038441216 -330.26041 0 Loop time of 0.925358 on 1 procs for 856 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 = -330.246424903 -330.260407588 -330.260407588 Force two-norm initial, final = 1.89219 5.18555e-07 Force max component initial, final = 1.80011 4.75996e-07 Final line search alpha, max atom move = 1 4.75996e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78436 | 0.78436 | 0.78436 | 0.0 | 84.76 Neigh | 0.02815 | 0.02815 | 0.02815 | 0.0 | 3.04 Comm | 0.023858 | 0.023858 | 0.023858 | 0.0 | 2.58 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.08795 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847044 -330.14633 -330.14633 539.41295 146.7522 -36.514063 1508.0007 -330.14633 0 847100 -330.16064 -330.16064 8.5089086 -26.109995 69.855821 -18.2191 -330.16064 0 847200 -330.1609 -330.1609 0.19732111 0.67047027 0.45595213 -0.53445908 -330.1609 0 847300 -330.1609 -330.1609 -0.19762129 -0.21861629 0.050055021 -0.4243026 -330.1609 0 847400 -330.1609 -330.1609 0.004309984 -0.018494608 -0.065909563 0.097334124 -330.1609 0 847500 -330.1609 -330.1609 -0.014656161 -0.10214134 0.041140757 0.0170321 -330.1609 0 847600 -330.1609 -330.1609 -0.0078953563 -0.007431588 -0.010045667 -0.0062088139 -330.1609 0 847700 -330.1609 -330.1609 -3.5672183e-05 -4.2844891e-05 0.00022206784 -0.0002862395 -330.1609 0 847719 -330.1609 -330.1609 2.5822696e-06 1.764862e-05 -3.231775e-06 -6.6700359e-06 -330.1609 0 Loop time of 0.749271 on 1 procs for 675 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 = -330.146329497 -330.160901275 -330.160901275 Force two-norm initial, final = 1.9491 3.82968e-08 Force max component initial, final = 1.8686 2.18825e-08 Final line search alpha, max atom move = 1 2.18825e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56263 | 0.56263 | 0.56263 | 0.0 | 75.09 Neigh | 0.091185 | 0.091185 | 0.091185 | 0.0 | 12.17 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 5.01 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.05715 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847719 -330.0476 -330.0476 535.61574 100.90951 2.2446554 1503.6931 -330.0476 0 847800 -330.06149 -330.06149 -1.6123174 -0.009623719 -3.1346604 -1.6926681 -330.06149 0 847900 -330.06159 -330.06159 1.2511621 2.3011755 1.878123 -0.42581213 -330.06159 0 848000 -330.06159 -330.06159 -2.6241063 -3.6473034 -2.3057917 -1.9192239 -330.06159 0 848100 -330.06159 -330.06159 -0.007220829 -0.0037092697 0.026560522 -0.044513739 -330.06159 0 848200 -330.06159 -330.06159 -6.4921956e-05 -0.0014310959 0.0016375526 -0.00040122254 -330.06159 0 848300 -330.06159 -330.06159 -0.00019356116 -0.0002218303 -0.00028371431 -7.5138862e-05 -330.06159 0 848383 -330.06159 -330.06159 6.5484422e-07 -2.5452522e-05 1.5925182e-05 1.1491873e-05 -330.06159 0 Loop time of 0.496248 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 = -330.047600209 -330.061594498 -330.061594498 Force two-norm initial, final = 1.93758 4.01175e-08 Force max component initial, final = 1.86398 3.1571e-08 Final line search alpha, max atom move = 1 3.1571e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40694 | 0.40694 | 0.40694 | 0.0 | 82.00 Neigh | 0.027295 | 0.027295 | 0.027295 | 0.0 | 5.50 Comm | 0.016017 | 0.016017 | 0.016017 | 0.0 | 3.23 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.04528 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848383 -329.95547 -329.95547 513.05354 67.423807 27.633347 1444.1035 -329.95547 0 848400 -329.96689 -329.96689 12.744035 23.947341 25.372306 -11.087542 -329.96689 0 848500 -329.96793 -329.96793 12.441927 22.881623 34.63219 -20.188032 -329.96793 0 848600 -329.96795 -329.96795 -0.12978018 -0.33635997 0.15873189 -0.21171245 -329.96795 0 848700 -329.96795 -329.96795 0.13778984 -2.0455631e-05 0.56531856 -0.15192858 -329.96795 0 848800 -329.96795 -329.96795 -0.00080036084 -0.0014459376 -0.00040427171 -0.00055087326 -329.96795 0 848889 -329.96795 -329.96795 1.1267073e-05 0.0002396934 -7.0221634e-05 -0.00013567054 -329.96795 0 Loop time of 0.567416 on 1 procs for 506 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.955466189 -329.967947386 -329.967947386 Force two-norm initial, final = 1.8579 6.02252e-07 Force max component initial, final = 1.79084 2.97422e-07 Final line search alpha, max atom move = 1 2.97422e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42189 | 0.42189 | 0.42189 | 0.0 | 74.35 Neigh | 0.060671 | 0.060671 | 0.060671 | 0.0 | 10.69 Comm | 0.049138 | 0.049138 | 0.049138 | 0.0 | 8.66 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.09 Other | | 0.03514 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 113 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848889 -329.87258 -329.87258 464.70937 26.344765 35.023751 1332.7596 -329.87258 0 848900 -329.88172 -329.88172 136.32491 100.29581 188.55214 120.12677 -329.88172 0 849000 -329.88288 -329.88288 11.955213 8.3838752 19.403906 8.0778575 -329.88288 0 849100 -329.88291 -329.88291 -0.81566202 -0.18099576 -1.5751043 -0.69088604 -329.88291 0 849200 -329.88292 -329.88292 -0.11751959 -0.023540592 0.30105918 -0.63007737 -329.88292 0 849300 -329.88292 -329.88292 0.29511653 -0.2273932 -0.45889584 1.5716386 -329.88292 0 849400 -329.88292 -329.88292 0.01280709 0.049802821 -0.10265698 0.091275428 -329.88292 0 849500 -329.88292 -329.88292 0.18284925 0.19782794 0.13152202 0.21919778 -329.88292 0 849600 -329.88292 -329.88292 -0.1331242 0.025312389 -0.29101765 -0.13366734 -329.88292 0 849700 -329.88292 -329.88292 -0.0023008289 -0.0023959268 -0.0043766659 -0.00012989404 -329.88292 0 849800 -329.88292 -329.88292 -0.00015558649 -4.4807999e-05 -0.00033154983 -9.040163e-05 -329.88292 0 849900 -329.88292 -329.88292 -6.0994265e-07 -4.0899071e-06 5.6081897e-06 -3.3481106e-06 -329.88292 0 850000 -329.88292 -329.88292 -6.4284738e-09 -4.0580364e-08 -2.5600932e-08 4.6895875e-08 -329.88292 0 850098 -329.88292 -329.88292 9.3766067e-09 9.1067641e-09 5.3257234e-09 1.3697333e-08 -329.88292 0 Loop time of 1.12828 on 1 procs for 1209 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 = -329.872575951 -329.882915532 -329.882915532 Force two-norm initial, final = 1.71258 2.30116e-11 Force max component initial, final = 1.65342 1.69903e-11 Final line search alpha, max atom move = 1 1.69903e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94903 | 0.94903 | 0.94903 | 0.0 | 84.11 Neigh | 0.043984 | 0.043984 | 0.043984 | 0.0 | 3.90 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 2.68 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.11 Other | | 0.1036 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850098 -329.87963 -329.87963 17.837788 6.8468704 -6.7376302 53.404124 -329.87963 0 850100 -329.87963 -329.87963 -1.3753005 1.4311807 0.68596718 -6.2430492 -329.87963 0 850200 -329.87965 -329.87965 0.93938056 1.6655982 1.137806 0.014737494 -329.87965 0 850300 -329.87965 -329.87965 0.058016985 0.11142026 0.32022773 -0.25759704 -329.87965 0 850400 -329.87965 -329.87965 -0.20045523 -0.14921933 -0.1363098 -0.31583655 -329.87965 0 850500 -329.87965 -329.87965 -0.0022476839 0.085496459 -0.090703712 -0.0015357985 -329.87965 0 850600 -329.87965 -329.87965 -8.8297521e-05 -7.5013949e-05 -0.00014209624 -4.7782372e-05 -329.87965 0 850700 -329.87965 -329.87965 2.990302e-08 -3.7252499e-07 -2.4861672e-07 7.1085076e-07 -329.87965 0 850729 -329.87965 -329.87965 1.7810688e-09 -2.7589671e-08 -5.1846126e-08 8.4779004e-08 -329.87965 0 Loop time of 0.524352 on 1 procs for 631 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879632329 -329.879648811 -329.879648811 Force two-norm initial, final = 0.0693161 2.92262e-10 Force max component initial, final = 0.0662777 1.05215e-10 Final line search alpha, max atom move = 1 1.05215e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44105 | 0.44105 | 0.44105 | 0.0 | 84.11 Neigh | 0.0084519 | 0.0084519 | 0.0084519 | 0.0 | 1.61 Comm | 0.013897 | 0.013897 | 0.013897 | 0.0 | 2.65 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.016712 | 0.016712 | 0.016712 | 0.0 | 3.19 Other | | 0.04413 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 850729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850729 -329.79606 -329.79606 399.5537 -18.228311 29.241817 1187.6476 -329.79606 0 850800 -329.80403 -329.80403 3.4577113 0.89771267 0.23317702 9.2422443 -329.80403 0 850900 -329.80409 -329.80409 13.868678 8.672664 22.16234 10.771029 -329.80409 0 851000 -329.80409 -329.80409 0.69275568 -0.045855948 0.50353894 1.6205841 -329.80409 0 851100 -329.80409 -329.80409 0.037837619 0.076154249 0.20908134 -0.17172274 -329.80409 0 851200 -329.80409 -329.80409 0.0009345923 0.00062818183 0.0010054551 0.00117014 -329.80409 0 851300 -329.80409 -329.80409 1.0548834e-05 3.164307e-07 2.3880639e-05 7.4494334e-06 -329.80409 0 851400 -329.80409 -329.80409 2.2969899e-07 3.0597635e-07 1.4948627e-06 -1.1117421e-06 -329.80409 0 851448 -329.80409 -329.80409 9.4303221e-08 4.2369665e-08 7.7044843e-08 1.6349516e-07 -329.80409 0 Loop time of 0.584462 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796058028 -329.804089864 -329.804089864 Force two-norm initial, final = 1.52539 2.30836e-10 Force max component initial, final = 1.47396 2.02883e-10 Final line search alpha, max atom move = 1 2.02883e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47778 | 0.47778 | 0.47778 | 0.0 | 81.75 Neigh | 0.031827 | 0.031827 | 0.031827 | 0.0 | 5.45 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 3.22 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.12 Other | | 0.05516 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851448 -329.73208 -329.73208 335.09798 -48.984844 27.804444 1026.4743 -329.73208 0 851500 -329.73785 -329.73785 7.3574745 45.963012 -8.2210398 -15.669548 -329.73785 0 851600 -329.73801 -329.73801 0.41148844 0.78102433 0.27089514 0.18254586 -329.73801 0 851700 -329.73801 -329.73801 0.68736467 0.27820574 0.79538834 0.98849991 -329.73801 0 851800 -329.73801 -329.73801 -0.11457688 -0.23540722 -0.094879914 -0.013443495 -329.73801 0 851900 -329.73801 -329.73801 -0.0094416113 0.057305956 -0.035540447 -0.050090343 -329.73801 0 852000 -329.73801 -329.73801 0.0017321272 0.0024979089 0.0004631431 0.0022353296 -329.73801 0 852100 -329.73801 -329.73801 -4.2616766e-06 -5.6783415e-07 -1.0338519e-05 -1.8786766e-06 -329.73801 0 852200 -329.73801 -329.73801 -3.8184891e-09 -7.8604242e-10 -3.1418229e-09 -7.527602e-09 -329.73801 0 852253 -329.73801 -329.73801 3.8342492e-09 7.5146637e-09 5.6944687e-09 -1.7063849e-09 -329.73801 0 Loop time of 1.12011 on 1 procs for 805 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732081118 -329.738008849 -329.738008849 Force two-norm initial, final = 1.31941 1.20134e-11 Force max component initial, final = 1.27434 9.33326e-12 Final line search alpha, max atom move = 1 9.33326e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94142 | 0.94142 | 0.94142 | 0.0 | 84.05 Neigh | 0.03039 | 0.03039 | 0.03039 | 0.0 | 2.71 Comm | 0.055763 | 0.055763 | 0.055763 | 0.0 | 4.98 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.09164 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852253 -329.67733 -329.67733 277.49285 -59.095076 31.021254 860.55236 -329.67733 0 852300 -329.6814 -329.6814 -9.6995115 17.751176 -24.206287 -22.643423 -329.6814 0 852400 -329.68148 -329.68148 0.046990605 -0.13216528 -0.26894676 0.54208386 -329.68148 0 852500 -329.68148 -329.68148 -1.4857198 -0.56537941 -4.3771911 0.48541114 -329.68148 0 852600 -329.68148 -329.68148 -0.10135432 -0.15382277 0.071205468 -0.22144566 -329.68148 0 852700 -329.68148 -329.68148 -0.00068851672 0.0055922828 -0.01472912 0.0070712869 -329.68148 0 852787 -329.68148 -329.68148 -0.00013614488 0.00011735693 -0.0011338656 0.00060807406 -329.68148 0 Loop time of 0.968284 on 1 procs for 534 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 = -329.677332492 -329.681481509 -329.681481509 Force two-norm initial, final = 1.10754 1.0173e-05 Force max component initial, final = 1.06865 2.8119e-06 Final line search alpha, max atom move = 1 2.8119e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7452 | 0.7452 | 0.7452 | 0.0 | 76.96 Neigh | 0.11944 | 0.11944 | 0.11944 | 0.0 | 12.34 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 1.69 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.06 Other | | 0.08656 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852787 -329.63211 -329.63211 225.47973 -51.666996 35.15936 692.94681 -329.63211 0 852800 -329.63451 -329.63451 -16.00724 -15.190139 -34.427473 1.595891 -329.63451 0 852900 -329.6348 -329.6348 1.5962881 -12.353456 11.873124 5.2691966 -329.6348 0 853000 -329.63481 -329.63481 -1.821062 -0.36640163 -0.30034344 -4.7964409 -329.63481 0 853100 -329.63481 -329.63481 -0.50787588 -0.74548368 -0.37647196 -0.40167201 -329.63481 0 853200 -329.63481 -329.63481 0.015236045 0.20810928 -0.16437064 0.001969493 -329.63481 0 853299 -329.63481 -329.63481 -0.0032583613 -0.0038145128 -0.0033386552 -0.0026219157 -329.63481 0 Loop time of 0.835661 on 1 procs for 512 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632114397 -329.634814162 -329.634814162 Force two-norm initial, final = 0.892687 7.5277e-06 Force max component initial, final = 0.860715 4.73945e-06 Final line search alpha, max atom move = 1 4.73945e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67585 | 0.67585 | 0.67585 | 0.0 | 80.88 Neigh | 0.077266 | 0.077266 | 0.077266 | 0.0 | 9.25 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 1.64 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.06828 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853299 -329.59695 -329.59695 177.69809 -28.422691 35.615948 525.90102 -329.59695 0 853300 -329.59706 -329.59706 -177.39876 -257.30837 -221.51819 -53.369711 -329.59706 0 853400 -329.59851 -329.59851 -1.6136658 -1.5542085 -3.495421 0.20863203 -329.59851 0 853500 -329.59852 -329.59852 -0.92344026 -0.9448264 -0.25894137 -1.566553 -329.59852 0 853600 -329.59852 -329.59852 0.18120178 0.16702369 -2.0672915 2.4438731 -329.59852 0 853700 -329.59852 -329.59852 -0.015766216 0.13578926 0.010533553 -0.19362146 -329.59852 0 853800 -329.59852 -329.59852 -0.02493093 -0.033689347 -0.014431466 -0.026671978 -329.59852 0 853900 -329.59852 -329.59852 -0.00061013239 -7.5257283e-05 -0.0039664735 0.0022113337 -329.59852 0 854000 -329.59852 -329.59852 -2.3400877e-05 -4.3510382e-05 8.8246451e-06 -3.5516893e-05 -329.59852 0 854100 -329.59852 -329.59852 -1.0961032e-07 -3.6882483e-07 1.173919e-07 -7.7398042e-08 -329.59852 0 854114 -329.59852 -329.59852 -1.0045773e-08 -7.3389055e-10 -1.0788355e-08 -1.8615072e-08 -329.59852 0 Loop time of 0.960074 on 1 procs for 815 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 = -329.596949799 -329.598522854 -329.598522854 Force two-norm initial, final = 0.677358 3.17503e-11 Force max component initial, final = 0.653354 2.31259e-11 Final line search alpha, max atom move = 1 2.31259e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75084 | 0.75084 | 0.75084 | 0.0 | 78.21 Neigh | 0.088428 | 0.088428 | 0.088428 | 0.0 | 9.21 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 2.05 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.1002 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854114 -329.57264 -329.57264 130.68945 3.1258469 29.809923 359.13258 -329.57264 0 854200 -329.57338 -329.57338 2.3047146 1.6712372 1.3645889 3.8783179 -329.57338 0 854300 -329.57339 -329.57339 0.28431369 0.16969943 0.38153606 0.30170558 -329.57339 0 854400 -329.57339 -329.57339 0.3241413 0.25112754 0.49044231 0.23085405 -329.57339 0 854500 -329.57339 -329.57339 0.79511952 0.51504564 0.51618942 1.3541235 -329.57339 0 854600 -329.57339 -329.57339 3.9252892e-05 0.00029914232 -0.001258537 0.0010771534 -329.57339 0 854700 -329.57339 -329.57339 3.5745417e-06 -1.1416102e-05 -1.8254598e-06 2.3965187e-05 -329.57339 0 854800 -329.57339 -329.57339 -4.5666631e-09 -1.4818684e-07 -4.2152814e-08 1.7663966e-07 -329.57339 0 854836 -329.57339 -329.57339 -1.4188861e-08 -1.6655617e-08 -9.2834929e-09 -1.6627472e-08 -329.57339 0 Loop time of 0.878109 on 1 procs for 722 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572640061 -329.573390522 -329.573390522 Force two-norm initial, final = 0.462601 3.92188e-11 Force max component initial, final = 0.44624 2.06983e-11 Final line search alpha, max atom move = 1 2.06983e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69122 | 0.69122 | 0.69122 | 0.0 | 78.72 Neigh | 0.024331 | 0.024331 | 0.024331 | 0.0 | 2.77 Comm | 0.041507 | 0.041507 | 0.041507 | 0.0 | 4.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.08 Other | | 0.1202 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854836 -329.56007 -329.56007 74.095176 18.157468 17.145959 186.9821 -329.56007 0 854900 -329.56029 -329.56029 10.349593 12.563708 15.382817 3.1022534 -329.56029 0 855000 -329.56029 -329.56029 0.12151774 0.1820511 0.38512589 -0.20262377 -329.56029 0 855100 -329.56029 -329.56029 0.10882239 0.30226203 0.2311703 -0.20696517 -329.56029 0 855200 -329.56029 -329.56029 -0.077316777 -0.035533097 -0.11196588 -0.084451356 -329.56029 0 855300 -329.56029 -329.56029 -0.032380069 -0.0338402 -0.022073215 -0.041226792 -329.56029 0 855322 -329.56029 -329.56029 -0.010289312 5.2672961e-05 -0.01603664 -0.014883968 -329.56029 0 Loop time of 0.373772 on 1 procs for 486 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560071906 -329.560289476 -329.560289476 Force two-norm initial, final = 0.242476 2.74236e-05 Force max component initial, final = 0.232363 1.993e-05 Final line search alpha, max atom move = 1 1.993e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30807 | 0.30807 | 0.30807 | 0.0 | 82.42 Neigh | 0.018559 | 0.018559 | 0.018559 | 0.0 | 4.97 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 3.15 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.13 Other | | 0.03479 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 42 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 : 855322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855322 -329.55973 -329.55973 3.2690684 2.0664764 -0.25666029 7.9973892 -329.55973 0 855400 -329.55975 -329.55975 -0.18102628 -0.22736291 -0.4661262 0.15041026 -329.55975 0 855500 -329.55975 -329.55975 -0.42003796 -0.38068266 -0.52565226 -0.35377897 -329.55975 0 855600 -329.55975 -329.55975 -0.1346549 -0.084913237 -0.11011549 -0.20893598 -329.55975 0 855700 -329.55975 -329.55975 0.05047825 -0.019181858 0.027789941 0.14282667 -329.55975 0 855800 -329.55975 -329.55975 0.033221944 0.020302744 0.038525429 0.04083766 -329.55975 0 855900 -329.55975 -329.55975 0.0049683818 -0.0024181839 0.026789715 -0.009466386 -329.55975 0 856000 -329.55975 -329.55975 -0.00068288031 0.0015263783 -0.00099858679 -0.0025764324 -329.55975 0 856100 -329.55975 -329.55975 2.4484711e-05 2.642287e-05 2.4724055e-05 2.2307209e-05 -329.55975 0 856180 -329.55975 -329.55975 1.2853461e-08 -2.5785095e-08 -3.4098612e-08 9.8444091e-08 -329.55975 0 Loop time of 0.87739 on 1 procs for 858 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 = -329.559733967 -329.559749101 -329.559749101 Force two-norm initial, final = 0.0192573 2.1921e-10 Force max component initial, final = 0.00993907 1.22345e-10 Final line search alpha, max atom move = 1 1.22345e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74207 | 0.74207 | 0.74207 | 0.0 | 84.58 Neigh | 0.0066919 | 0.0066919 | 0.0066919 | 0.0 | 0.76 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 4.39 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.08914 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 856180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856180 -329.57162 -329.57162 -67.028202 -16.819898 -18.041243 -166.22347 -329.57162 0 856200 -329.57179 -329.57179 -4.1810465 -2.3421992 0.24382589 -10.444766 -329.57179 0 856300 -329.5718 -329.5718 0.44096833 -0.26361132 1.1066486 0.47986767 -329.5718 0 856400 -329.5718 -329.5718 -0.24353225 -0.13654463 -0.49093054 -0.10312159 -329.5718 0 856500 -329.5718 -329.5718 0.018761862 0.061417318 -0.032986612 0.027854879 -329.5718 0 856590 -329.5718 -329.5718 -0.057616346 0.018855253 -0.15315211 -0.038552183 -329.5718 0 Loop time of 0.459832 on 1 procs for 410 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.571620706 -329.571802398 -329.571802398 Force two-norm initial, final = 0.216114 0.00019828 Force max component initial, final = 0.206581 0.000190325 Final line search alpha, max atom move = 1 0.000190325 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40405 | 0.40405 | 0.40405 | 0.0 | 87.87 Neigh | 0.012543 | 0.012543 | 0.012543 | 0.0 | 2.73 Comm | 0.010464 | 0.010464 | 0.010464 | 0.0 | 2.28 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.10 Other | | 0.03225 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856590 -329.59532 -329.59532 -121.09805 -6.6557591 -31.923344 -324.71504 -329.59532 0 856600 -329.59586 -329.59586 -47.35972 -87.860922 -56.625267 2.4070277 -329.59586 0 856700 -329.59598 -329.59598 9.1710009 12.918281 9.7346775 4.8600446 -329.59598 0 856800 -329.59599 -329.59599 -0.098172114 0.27632708 -0.44689998 -0.12394345 -329.59599 0 856900 -329.59599 -329.59599 -0.89147719 -0.49743224 -1.7677513 -0.40924806 -329.59599 0 857000 -329.59599 -329.59599 0.00056856319 0.013847352 0.027201277 -0.03934294 -329.59599 0 857003 -329.59599 -329.59599 0.0002636304 0.015055744 0.00081494523 -0.015079798 -329.59599 0 Loop time of 0.338015 on 1 procs for 413 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 = -329.595324232 -329.595988981 -329.595988981 Force two-norm initial, final = 0.419079 5.126e-05 Force max component initial, final = 0.403527 1.87397e-05 Final line search alpha, max atom move = 1 1.87397e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26104 | 0.26104 | 0.26104 | 0.0 | 77.23 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 10.45 Comm | 0.011428 | 0.011428 | 0.011428 | 0.0 | 3.38 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.11 Other | | 0.02977 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857003 -329.6301 -329.6301 -162.43663 22.283358 -38.811293 -470.78195 -329.6301 0 857100 -329.6315 -329.6315 3.0409913 3.2347774 -0.0063579573 5.8945543 -329.6315 0 857200 -329.63151 -329.63151 0.9913865 0.40798868 1.2851442 1.2810267 -329.63151 0 857300 -329.63151 -329.63151 0.24933707 0.47411665 0.0096612632 0.2642333 -329.63151 0 857400 -329.63151 -329.63151 -0.00056081 0.00096600436 -0.0036223288 0.00097389449 -329.63151 0 857500 -329.63151 -329.63151 0.00012455553 0.00014864491 -0.00010766414 0.00033268583 -329.63151 0 857600 -329.63151 -329.63151 2.7754431e-07 1.8364374e-06 -3.7930767e-07 -6.2449676e-07 -329.63151 0 857659 -329.63151 -329.63151 1.2602968e-08 1.7886607e-08 2.2942428e-09 1.7628054e-08 -329.63151 0 Loop time of 0.912182 on 1 procs for 656 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.630097997 -329.631507327 -329.631507327 Force two-norm initial, final = 0.607046 7.91872e-11 Force max component initial, final = 0.584978 2.22205e-11 Final line search alpha, max atom move = 1 2.22205e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.755 | 0.755 | 0.755 | 0.0 | 82.77 Neigh | 0.04749 | 0.04749 | 0.04749 | 0.0 | 5.21 Comm | 0.030497 | 0.030497 | 0.030497 | 0.0 | 3.34 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.07 Other | | 0.07846 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857659 -329.67527 -329.67527 -202.95576 44.042403 -39.070261 -613.83944 -329.67527 0 857700 -329.67764 -329.67764 -3.102541 -59.471213 11.840745 38.322845 -329.67764 0 857800 -329.6777 -329.6777 0.38361035 -4.5772435 -2.2838457 8.0119203 -329.6777 0 857900 -329.6777 -329.6777 0.26408849 0.61699813 0.3039758 -0.12870845 -329.6777 0 858000 -329.6777 -329.6777 0.3330931 0.061482931 0.68956121 0.24823517 -329.6777 0 858100 -329.6777 -329.6777 0.013909967 0.061684662 -0.066081997 0.046127235 -329.6777 0 858200 -329.6777 -329.6777 0.0044531079 0.0094405774 0.0027412638 0.0011774825 -329.6777 0 858300 -329.6777 -329.6777 0.00034520374 -0.0011836478 0.00084511591 0.0013741431 -329.6777 0 858400 -329.6777 -329.6777 2.6306799e-07 2.266853e-05 1.1829506e-05 -3.3708832e-05 -329.6777 0 858500 -329.6777 -329.6777 6.9287427e-08 5.9693813e-08 7.1594068e-08 7.6574402e-08 -329.6777 0 858600 -329.6777 -329.6777 -4.3119572e-09 3.4777989e-09 8.6084684e-10 -1.7274517e-08 -329.6777 0 858614 -329.6777 -329.6777 -4.0483823e-10 -1.6552895e-09 1.5308103e-10 2.8769379e-10 -329.6777 0 Loop time of 1.11087 on 1 procs for 955 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.675271461 -329.677702727 -329.677702727 Force two-norm initial, final = 0.791247 5.59595e-12 Force max component initial, final = 0.762617 2.05588e-12 Final line search alpha, max atom move = 1 2.05588e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92268 | 0.92268 | 0.92268 | 0.0 | 83.06 Neigh | 0.038024 | 0.038024 | 0.038024 | 0.0 | 3.42 Comm | 0.046106 | 0.046106 | 0.046106 | 0.0 | 4.15 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.011921 | 0.011921 | 0.011921 | 0.0 | 1.07 Other | | 0.09195 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 62 Dangerous builds = 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 : 858614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858614 -329.73059 -329.73059 -247.4834 49.545848 -34.424957 -757.5711 -329.73059 0 858700 -329.73433 -329.73433 9.1529034 25.114827 -1.3403863 3.6842699 -329.73433 0 858800 -329.73435 -329.73435 1.6861212 0.79430058 1.3225911 2.9414719 -329.73435 0 858900 -329.73435 -329.73435 1.0348282 0.55477297 0.96343849 1.5862733 -329.73435 0 859000 -329.73435 -329.73435 1.614632 2.1062219 0.592208 2.145466 -329.73435 0 859100 -329.73435 -329.73435 0.1460715 0.141206 0.21405695 0.082951557 -329.73435 0 859200 -329.73435 -329.73435 0.0077068599 0.005580442 0.0065899012 0.010950237 -329.73435 0 859300 -329.73435 -329.73435 0.014225684 0.014244835 0.010894792 0.017537426 -329.73435 0 859400 -329.73435 -329.73435 0.00085048901 0.00087602245 0.00083726155 0.00083818302 -329.73435 0 859500 -329.73435 -329.73435 2.3960377e-07 -6.443228e-09 1.5563412e-07 5.6962042e-07 -329.73435 0 859588 -329.73435 -329.73435 -2.5185361e-09 -2.5644318e-09 -2.410845e-09 -2.5803314e-09 -329.73435 0 Loop time of 1.43207 on 1 procs for 974 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.730586449 -329.73435059 -329.73435059 Force two-norm initial, final = 0.974722 6.69772e-12 Force max component initial, final = 0.941002 3.20538e-12 Final line search alpha, max atom move = 1 3.20538e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 83.75 Neigh | 0.060926 | 0.060926 | 0.060926 | 0.0 | 4.25 Comm | 0.040809 | 0.040809 | 0.040809 | 0.0 | 2.85 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.07 Other | | 0.1298 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859588 -329.7962 -329.7962 -296.3104 39.437369 -28.855111 -899.51345 -329.7962 0 859600 -329.80082 -329.80082 198.01363 1.2455792 456.52518 136.27014 -329.80082 0 859700 -329.80157 -329.80157 3.8097569 3.1808955 1.834484 6.4138913 -329.80157 0 859800 -329.80162 -329.80162 0.31377002 1.4498723 -0.071829523 -0.4367327 -329.80162 0 859900 -329.80162 -329.80162 0.082369547 0.51404573 -0.010589519 -0.25634757 -329.80162 0 860000 -329.80162 -329.80162 0.60315134 0.75665253 -0.056469724 1.1092712 -329.80162 0 860100 -329.80162 -329.80162 0.3372058 0.58429397 0.16927221 0.25805121 -329.80162 0 860200 -329.80162 -329.80162 0.26206578 0.053289466 0.56045831 0.17244956 -329.80162 0 860300 -329.80162 -329.80162 0.011355427 0.045548571 -0.11817587 0.10669358 -329.80162 0 860400 -329.80162 -329.80162 0.090123947 0.12684928 0.072569532 0.070953028 -329.80162 0 860500 -329.80162 -329.80162 -2.6312218e-05 0.00099073115 -0.00024235282 -0.00082731498 -329.80162 0 860593 -329.80162 -329.80162 1.2705031e-05 7.0829673e-05 -1.1164094e-05 -2.1550486e-05 -329.80162 0 Loop time of 0.768729 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796201572 -329.801616434 -329.801616434 Force two-norm initial, final = 1.15503 9.32661e-08 Force max component initial, final = 1.11705 8.79208e-08 Final line search alpha, max atom move = 1 8.79208e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63502 | 0.63502 | 0.63502 | 0.0 | 82.61 Neigh | 0.039089 | 0.039089 | 0.039089 | 0.0 | 5.08 Comm | 0.023937 | 0.023937 | 0.023937 | 0.0 | 3.11 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.12 Other | | 0.06955 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860593 -329.87258 -329.87258 -348.06404 13.328306 -26.751346 -1030.7691 -329.87258 0 860600 -329.87828 -329.87828 -36.461291 -60.864679 7.3527178 -55.871912 -329.87828 0 860700 -329.87986 -329.87986 -6.1800235 -22.575958 15.268413 -11.232525 -329.87986 0 860800 -329.8799 -329.8799 -0.25875296 0.41176094 -1.0297737 -0.15824615 -329.8799 0 860900 -329.8799 -329.8799 -0.0015321849 0.050985864 -0.1280873 0.072504884 -329.8799 0 860959 -329.8799 -329.8799 -0.003359359 -0.0030238281 -0.0032286885 -0.0038255605 -329.8799 0 Loop time of 0.312011 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.872583894 -329.8798958 -329.8798958 Force two-norm initial, final = 1.3223 8.93664e-06 Force max component initial, final = 1.27968 4.75004e-06 Final line search alpha, max atom move = 1 4.75004e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23837 | 0.23837 | 0.23837 | 0.0 | 76.40 Neigh | 0.03574 | 0.03574 | 0.03574 | 0.0 | 11.45 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 3.42 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.11 Other | | 0.02683 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 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 : 860959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860959 -329.96008 -329.96008 -396.14111 -24.426709 -28.133901 -1135.8627 -329.96008 0 861000 -329.96898 -329.96898 19.856947 16.636043 23.165588 19.76921 -329.96898 0 861100 -329.96931 -329.96931 -1.3141814 0.050695967 -1.3079178 -2.6853223 -329.96931 0 861200 -329.96931 -329.96931 0.60191336 0.15745921 1.0729901 0.57529079 -329.96931 0 861300 -329.96931 -329.96931 -0.00076104347 0.12638083 0.040585032 -0.169249 -329.96931 0 861400 -329.96931 -329.96931 -0.0053642587 -0.0037234859 -0.0051769359 -0.0071923544 -329.96931 0 861500 -329.96931 -329.96931 -0.0023871592 -0.0018968896 -0.0014589988 -0.0038055893 -329.96931 0 861563 -329.96931 -329.96931 -4.5098838e-06 -3.4341758e-07 6.6828537e-06 -1.9869087e-05 -329.96931 0 Loop time of 0.890322 on 1 procs for 604 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960075948 -329.969312565 -329.969312565 Force two-norm initial, final = 1.45841 3.91476e-08 Force max component initial, final = 1.40968 2.46628e-08 Final line search alpha, max atom move = 1 2.46628e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70507 | 0.70507 | 0.70507 | 0.0 | 79.19 Neigh | 0.059845 | 0.059845 | 0.059845 | 0.0 | 6.72 Comm | 0.042556 | 0.042556 | 0.042556 | 0.0 | 4.78 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.07 Other | | 0.08216 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861563 -330.05788 -330.05788 -427.38577 -58.862697 -23.935793 -1199.3588 -330.05788 0 861600 -330.06822 -330.06822 -89.261666 -143.64857 -52.624636 -71.511793 -330.06822 0 861700 -330.0687 -330.0687 1.1519351 -4.5831424 0.36972938 7.6692183 -330.0687 0 861800 -330.06871 -330.06871 0.0069430315 0.10694518 0.20468212 -0.29079821 -330.06871 0 861900 -330.06871 -330.06871 -0.59955128 -0.13892037 -0.64336383 -1.0163696 -330.06871 0 861944 -330.06871 -330.06871 -0.0010932403 0.0031573463 0.0064939413 -0.012931009 -330.06871 0 Loop time of 0.487262 on 1 procs for 381 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057876109 -330.06871235 -330.06871235 Force two-norm initial, final = 1.54342 3.31614e-05 Force max component initial, final = 1.48793 1.60452e-05 Final line search alpha, max atom move = 1 1.60452e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35342 | 0.35342 | 0.35342 | 0.0 | 72.53 Neigh | 0.075594 | 0.075594 | 0.075594 | 0.0 | 15.51 Comm | 0.031568 | 0.031568 | 0.031568 | 0.0 | 6.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.07 Other | | 0.02625 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861944 -330.16276 -330.16276 -431.08359 -77.972386 -2.6231157 -1212.6553 -330.16276 0 862000 -330.17429 -330.17429 18.564298 9.2355259 33.354792 13.102577 -330.17429 0 862100 -330.17451 -330.17451 1.1400671 -10.814063 12.77475 1.4595136 -330.17451 0 862200 -330.17452 -330.17452 -1.4009568 -1.66054 -1.0131208 -1.5292097 -330.17452 0 862300 -330.17452 -330.17452 0.006716696 -0.39333776 0.17092888 0.24255897 -330.17452 0 862400 -330.17452 -330.17452 -0.00094545022 -0.00092711108 -0.0010480311 -0.00086120849 -330.17452 0 862500 -330.17452 -330.17452 -2.1801767e-05 -2.4997006e-05 -1.5404972e-05 -2.5003322e-05 -330.17452 0 862600 -330.17452 -330.17452 -5.9221354e-07 -5.6645749e-07 -5.0147527e-07 -7.0870787e-07 -330.17452 0 862673 -330.17452 -330.17452 8.8582094e-08 9.6679191e-08 1.0043835e-07 6.8628741e-08 -330.17452 0 Loop time of 1.1923 on 1 procs for 729 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 = -330.162756727 -330.174515564 -330.174515564 Force two-norm initial, final = 1.56412 1.94763e-10 Force max component initial, final = 1.50384 1.24507e-10 Final line search alpha, max atom move = 1 1.24507e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97556 | 0.97556 | 0.97556 | 0.0 | 81.82 Neigh | 0.057828 | 0.057828 | 0.057828 | 0.0 | 4.85 Comm | 0.04538 | 0.04538 | 0.04538 | 0.0 | 3.81 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.1127 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862673 -330.26874 -330.26874 -411.76884 -95.6219 33.444082 -1173.1287 -330.26874 0 862700 -330.27993 -330.27993 39.105585 71.416826 3.4000328 42.499897 -330.27993 0 862800 -330.28051 -330.28051 -0.29544233 -1.8684868 1.2111187 -0.22895896 -330.28051 0 862900 -330.28053 -330.28053 -0.34529061 -0.2528246 -0.76579457 -0.017252677 -330.28053 0 863000 -330.28053 -330.28053 -0.18066334 0.067046452 -0.33698528 -0.2720512 -330.28053 0 863100 -330.28053 -330.28053 0.010361593 0.036798723 -0.046322466 0.040608521 -330.28053 0 863200 -330.28053 -330.28053 -0.00018461361 0.00051356363 -0.00058107216 -0.00048633229 -330.28053 0 863300 -330.28053 -330.28053 2.8309685e-07 1.3887784e-06 6.5979391e-07 -1.1992817e-06 -330.28053 0 863346 -330.28053 -330.28053 -8.2344918e-08 -7.2475089e-08 -1.9429482e-07 1.9735154e-08 -330.28053 0 Loop time of 1.04727 on 1 procs for 673 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268736311 -330.280530459 -330.280530459 Force two-norm initial, final = 1.51784 2.86502e-10 Force max component initial, final = 1.45429 2.40762e-10 Final line search alpha, max atom move = 1 2.40762e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86958 | 0.86958 | 0.86958 | 0.0 | 83.03 Neigh | 0.050016 | 0.050016 | 0.050016 | 0.0 | 4.78 Comm | 0.039742 | 0.039742 | 0.039742 | 0.0 | 3.79 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.06 Other | | 0.08717 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863346 -330.36815 -330.36815 -376.04133 -129.86625 73.787077 -1072.0448 -330.36815 0 863400 -330.37868 -330.37868 20.940622 21.489419 20.974241 20.358207 -330.37868 0 863500 -330.37887 -330.37887 0.90070955 2.3329842 5.1857389 -4.8165944 -330.37887 0 863600 -330.37888 -330.37888 0.40485284 0.33896531 0.56682239 0.30877082 -330.37888 0 863700 -330.37888 -330.37888 0.001010834 0.0016229429 0.00065772716 0.00075183206 -330.37888 0 863800 -330.37888 -330.37888 1.1979671e-07 1.9856318e-06 -1.7151872e-06 8.8945474e-08 -330.37888 0 863900 -330.37888 -330.37888 1.5372694e-08 2.1620188e-08 2.6271813e-08 -1.7739192e-09 -330.37888 0 864000 -330.37888 -330.37888 1.3010659e-08 1.2457506e-08 -6.9796691e-10 2.7272437e-08 -330.37888 0 864025 -330.37888 -330.37888 -3.3228169e-09 1.6690379e-10 -7.9803861e-09 -2.1549683e-09 -330.37888 0 Loop time of 1.09756 on 1 procs for 679 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 = -330.368146542 -330.378876246 -330.378876246 Force two-norm initial, final = 1.3967 1.23785e-11 Force max component initial, final = 1.32853 9.88528e-12 Final line search alpha, max atom move = 1 9.88528e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9364 | 0.9364 | 0.9364 | 0.0 | 85.32 Neigh | 0.062244 | 0.062244 | 0.062244 | 0.0 | 5.67 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 2.86 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.06672 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864025 -330.45274 -330.45274 -314.86754 -172.42437 114.22154 -886.39981 -330.45274 0 864100 -330.4609 -330.4609 -0.21820482 -3.2068451 -2.4058094 4.9580401 -330.4609 0 864200 -330.46101 -330.46101 -10.146665 -19.960008 -10.017113 -0.46287503 -330.46101 0 864300 -330.46101 -330.46101 0.073685156 0.062400953 0.080479699 0.078174815 -330.46101 0 864400 -330.46101 -330.46101 0.00050845412 0.001750023 0.001765093 -0.0019897536 -330.46101 0 864476 -330.46101 -330.46101 -1.1306201e-06 -3.4677536e-05 6.0321841e-05 -2.9036165e-05 -330.46101 0 Loop time of 0.69821 on 1 procs for 451 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452743545 -330.461014281 -330.461014281 Force two-norm initial, final = 1.17485 9.43121e-08 Force max component initial, final = 1.09813 7.46945e-08 Final line search alpha, max atom move = 1 7.46945e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56432 | 0.56432 | 0.56432 | 0.0 | 80.82 Neigh | 0.055338 | 0.055338 | 0.055338 | 0.0 | 7.93 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 1.60 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.06 Other | | 0.06689 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864476 -330.5149 -330.5149 -211.37692 -194.4851 154.28894 -593.93461 -330.5149 0 864500 -330.51891 -330.51891 -67.07786 -110.79996 52.459824 -142.89345 -330.51891 0 864600 -330.51933 -330.51933 -1.3374461 0.99551777 -1.6245998 -3.3832564 -330.51933 0 864700 -330.51933 -330.51933 -0.82235371 -0.5796454 -1.0578887 -0.82952706 -330.51933 0 864800 -330.51933 -330.51933 -0.018866976 -0.031082224 -0.023648428 -0.0018702756 -330.51933 0 864900 -330.51933 -330.51933 0.00049601302 0.0021888851 -0.00099725448 0.0002964084 -330.51933 0 865000 -330.51933 -330.51933 1.4186458e-07 3.1686582e-08 1.8786519e-07 2.0604198e-07 -330.51933 0 865011 -330.51933 -330.51933 -1.5179075e-07 -4.0424952e-08 -2.5920089e-07 -1.557464e-07 -330.51933 0 Loop time of 0.685003 on 1 procs for 535 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 = -330.514904003 -330.519329535 -330.519329535 Force two-norm initial, final = 0.829381 5.48694e-10 Force max component initial, final = 0.735615 3.20872e-10 Final line search alpha, max atom move = 1 3.20872e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54848 | 0.54848 | 0.54848 | 0.0 | 80.07 Neigh | 0.049947 | 0.049947 | 0.049947 | 0.0 | 7.29 Comm | 0.013328 | 0.013328 | 0.013328 | 0.0 | 1.95 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.07 Other | | 0.07264 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 70 Dangerous builds = 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 : 865011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865011 -330.54996 -330.54996 -86.458571 -190.06924 190.30902 -259.61549 -330.54996 0 865100 -330.55099 -330.55099 -9.331442 -8.8165938 -20.522913 1.3451813 -330.55099 0 865200 -330.551 -330.551 0.33984657 0.73483187 0.79252093 -0.50781309 -330.551 0 865300 -330.551 -330.551 1.5481352 2.0386331 0.19680584 2.4089668 -330.551 0 865400 -330.551 -330.551 0.64342551 0.99717673 0.91180602 0.021293773 -330.551 0 865500 -330.551 -330.551 0.18282289 0.17654966 0.10681396 0.26510505 -330.551 0 865600 -330.551 -330.551 0.03165702 -0.075929575 0.028355805 0.14254483 -330.551 0 865700 -330.551 -330.551 0.11722095 0.14051156 0.15822147 0.052929829 -330.551 0 865800 -330.551 -330.551 0.0011993999 0.001599813 -0.002003289 0.0040016757 -330.551 0 865876 -330.551 -330.551 5.9062448e-05 -0.00030969984 0.00075882698 -0.00027193979 -330.551 0 Loop time of 0.784387 on 1 procs for 865 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.54995555 -330.551004638 -330.551004638 Force two-norm initial, final = 0.47505 1.38244e-06 Force max component initial, final = 0.321482 9.39279e-07 Final line search alpha, max atom move = 1 9.39279e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67325 | 0.67325 | 0.67325 | 0.0 | 85.83 Neigh | 0.019974 | 0.019974 | 0.019974 | 0.0 | 2.55 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 3.21 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.06496 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865876 -330.5588 -330.5588 -14.687312 -207.40428 213.48275 -50.140406 -330.5588 0 865900 -330.55893 -330.55893 -0.90423928 5.5678412 -8.9964374 0.71587838 -330.55893 0 866000 -330.55893 -330.55893 -0.16058589 -0.45969027 0.17028058 -0.19234798 -330.55893 0 866100 -330.55893 -330.55893 -0.1472494 -0.2857064 0.26606267 -0.42210448 -330.55893 0 866200 -330.55893 -330.55893 -0.090003513 0.092441752 -0.097462775 -0.26498952 -330.55893 0 866300 -330.55893 -330.55893 0.0038353022 0.0097777463 -0.016186258 0.017914418 -330.55893 0 866400 -330.55893 -330.55893 0.0050062778 0.0046709528 0.0071251727 0.003222708 -330.55893 0 866500 -330.55893 -330.55893 5.3008294e-05 -0.00040937833 0.00073193372 -0.0001635305 -330.55893 0 866600 -330.55893 -330.55893 9.3289317e-07 -1.1335489e-05 1.3753792e-05 3.8037604e-07 -330.55893 0 866624 -330.55893 -330.55893 3.0304033e-05 3.1450381e-05 3.0350302e-05 2.9111415e-05 -330.55893 0 Loop time of 0.601503 on 1 procs for 748 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558804563 -330.558934458 -330.558934458 Force two-norm initial, final = 0.374614 6.50756e-08 Force max component initial, final = 0.264333 3.89519e-08 Final line search alpha, max atom move = 1 3.89519e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52124 | 0.52124 | 0.52124 | 0.0 | 86.66 Neigh | 0.0058634 | 0.0058634 | 0.0058634 | 0.0 | 0.97 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 4.15 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.11 Other | | 0.04863 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 866624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866624 -330.54709 -330.54709 21.363993 -230.8303 221.48098 73.441299 -330.54709 0 866700 -330.54726 -330.54726 0.34024818 2.1903923 -5.7950662 4.6254184 -330.54726 0 866800 -330.54726 -330.54726 0.15831626 0.10311042 0.32191919 0.049919159 -330.54726 0 866900 -330.54726 -330.54726 -0.053889865 -0.035983849 -0.064306786 -0.061378959 -330.54726 0 867000 -330.54726 -330.54726 2.6952267e-05 8.1687883e-05 2.9837625e-07 -1.129459e-06 -330.54726 0 867100 -330.54726 -330.54726 4.7975956e-07 6.5553844e-07 2.5799806e-07 5.2574218e-07 -330.54726 0 867200 -330.54726 -330.54726 4.4964512e-09 6.7406377e-09 2.9774354e-09 3.7712805e-09 -330.54726 0 867209 -330.54726 -330.54726 -1.2852742e-09 9.1560632e-10 7.8045991e-10 -5.5518889e-09 -330.54726 0 Loop time of 0.579471 on 1 procs for 585 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 = -330.547086127 -330.547256109 -330.547256109 Force two-norm initial, final = 0.407678 7.53864e-12 Force max component initial, final = 0.285808 6.87393e-12 Final line search alpha, max atom move = 1 6.87393e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49456 | 0.49456 | 0.49456 | 0.0 | 85.35 Neigh | 0.012449 | 0.012449 | 0.012449 | 0.0 | 2.15 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 4.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.10 Other | | 0.04794 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 867209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867209 -330.5209 -330.5209 47.186357 -237.03688 216.25909 162.33686 -330.5209 0 867300 -330.52133 -330.52133 -4.4421462 -4.5405802 -6.0626067 -2.7232518 -330.52133 0 867400 -330.52133 -330.52133 0.34942163 0.29163705 0.74110688 0.015520954 -330.52133 0 867500 -330.52133 -330.52133 -0.03222137 -0.037154325 0.020781756 -0.080291541 -330.52133 0 867600 -330.52133 -330.52133 -0.0034199201 -0.0036177596 -0.0033713296 -0.003270671 -330.52133 0 867700 -330.52133 -330.52133 -7.0132001e-07 -8.4543322e-07 -7.1018736e-07 -5.4833947e-07 -330.52133 0 867793 -330.52133 -330.52133 1.3633194e-07 1.9484494e-07 1.3456384e-07 7.9587032e-08 -330.52133 0 Loop time of 0.55834 on 1 procs for 584 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 = -330.520897675 -330.521334358 -330.521334358 Force two-norm initial, final = 0.450262 3.10851e-10 Force max component initial, final = 0.293499 2.4135e-10 Final line search alpha, max atom move = 1 2.4135e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4749 | 0.4749 | 0.4749 | 0.0 | 85.06 Neigh | 0.009409 | 0.009409 | 0.009409 | 0.0 | 1.69 Comm | 0.029757 | 0.029757 | 0.029757 | 0.0 | 5.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.10 Other | | 0.0436 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 867793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867793 -330.48628 -330.48628 66.892432 -224.71052 202.31519 223.07262 -330.48628 0 867800 -330.48682 -330.48682 -6.4936805 -0.5273907 -0.00783007 -18.945821 -330.48682 0 867900 -330.48697 -330.48697 0.15960402 0.4197677 -0.22136031 0.28040466 -330.48697 0 868000 -330.48697 -330.48697 0.15111405 0.42848669 -0.027271261 0.052126728 -330.48697 0 868100 -330.48697 -330.48697 0.065036118 0.17096861 0.053405238 -0.029265493 -330.48697 0 868200 -330.48697 -330.48697 -0.037857479 0.11794916 -0.24771312 0.016191531 -330.48697 0 868300 -330.48697 -330.48697 0.088148694 0.085995295 0.12608667 0.052364119 -330.48697 0 868400 -330.48697 -330.48697 -0.029063219 -0.025024535 -0.030222097 -0.031943024 -330.48697 0 868500 -330.48697 -330.48697 -1.4855539e-05 0.00053692882 -0.0006697535 8.8258069e-05 -330.48697 0 868600 -330.48697 -330.48697 -1.3245383e-05 -5.4613023e-05 -9.5133483e-05 0.00011001036 -330.48697 0 868700 -330.48697 -330.48697 8.3144544e-10 6.9362122e-09 2.4853456e-10 -4.6904104e-09 -330.48697 0 868723 -330.48697 -330.48697 3.4800516e-08 3.0134225e-08 4.5954715e-08 2.8312608e-08 -330.48697 0 Loop time of 1.40586 on 1 procs for 930 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 = -330.486278951 -330.486969743 -330.486969743 Force two-norm initial, final = 0.474064 7.81056e-11 Force max component initial, final = 0.278249 5.68955e-11 Final line search alpha, max atom move = 1 5.68955e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 84.14 Neigh | 0.04698 | 0.04698 | 0.04698 | 0.0 | 3.34 Comm | 0.033861 | 0.033861 | 0.033861 | 0.0 | 2.41 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1411 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 868723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868723 -330.44878 -330.44878 78.527383 -191.93129 179.09516 248.41828 -330.44878 0 868800 -330.44956 -330.44956 -0.6491722 -1.4086183 -0.80813489 0.26923659 -330.44956 0 868900 -330.44956 -330.44956 0.29990458 -0.2319676 0.6492285 0.48245284 -330.44956 0 869000 -330.44956 -330.44956 -0.018838081 0.0104375 0.06841067 -0.13536241 -330.44956 0 869100 -330.44956 -330.44956 0.0011151861 0.0014398791 0.00046763435 0.0014380449 -330.44956 0 869122 -330.44956 -330.44956 -0.01115599 -0.0010910126 -0.021015786 -0.01136117 -330.44956 0 Loop time of 0.617891 on 1 procs for 399 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.448782115 -330.449561234 -330.449561234 Force two-norm initial, final = 0.458731 2.96679e-05 Force max component initial, final = 0.307624 2.60223e-05 Final line search alpha, max atom move = 1 2.60223e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51419 | 0.51419 | 0.51419 | 0.0 | 83.22 Neigh | 0.049799 | 0.049799 | 0.049799 | 0.0 | 8.06 Comm | 0.0098388 | 0.0098388 | 0.0098388 | 0.0 | 1.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.06 Other | | 0.04362 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869122 -330.41321 -330.41321 83.213391 -132.48491 146.9744 235.15069 -330.41321 0 869200 -330.41387 -330.41387 -9.3073466 6.5388427 -20.339513 -14.12137 -330.41387 0 869300 -330.41388 -330.41388 -0.074937386 -0.11823022 0.060668595 -0.16725053 -330.41388 0 869400 -330.41388 -330.41388 -0.049876963 -0.029663658 -0.076773071 -0.04319416 -330.41388 0 869500 -330.41388 -330.41388 -3.7565187e-05 0.00067104059 0.0010614016 -0.0018451378 -330.41388 0 869530 -330.41388 -330.41388 -0.0001480043 -0.00012432132 -0.0001193257 -0.00020036586 -330.41388 0 Loop time of 0.543666 on 1 procs for 408 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413206037 -330.413875384 -330.413875384 Force two-norm initial, final = 0.39252 4.08415e-07 Force max component initial, final = 0.291214 2.48115e-07 Final line search alpha, max atom move = 1 2.48115e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46613 | 0.46613 | 0.46613 | 0.0 | 85.74 Neigh | 0.015866 | 0.015866 | 0.015866 | 0.0 | 2.92 Comm | 0.0098641 | 0.0098641 | 0.0098641 | 0.0 | 1.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.07 Other | | 0.05132 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869530 -330.38363 -330.38363 83.015407 -50.21679 108.81818 190.44483 -330.38363 0 869600 -330.38407 -330.38407 -3.0964896 -3.4796494 -0.87151609 -4.9383033 -330.38407 0 869700 -330.38407 -330.38407 -0.12206111 -0.6994509 -0.45946027 0.79272785 -330.38407 0 869800 -330.38407 -330.38407 -0.0050194342 -0.0037952436 -0.013728351 0.0024652921 -330.38407 0 869900 -330.38407 -330.38407 -0.0080123425 0.019169825 -0.027853036 -0.015353816 -330.38407 0 870000 -330.38407 -330.38407 -0.00010983323 0.00088993976 0.00016753006 -0.0013869695 -330.38407 0 870100 -330.38407 -330.38407 -8.122783e-07 2.2253113e-05 -2.1102982e-05 -3.5869661e-06 -330.38407 0 870200 -330.38407 -330.38407 -7.3059792e-08 8.7724993e-07 -1.0905457e-06 -5.883598e-09 -330.38407 0 870300 -330.38407 -330.38407 1.6949887e-09 -5.1064618e-09 1.6925658e-08 -6.7342296e-09 -330.38407 0 870352 -330.38407 -330.38407 -1.5085359e-09 1.9673011e-09 -5.1118511e-10 -5.9817235e-09 -330.38407 0 Loop time of 0.604554 on 1 procs for 822 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383626868 -330.384073146 -330.384073146 Force two-norm initial, final = 0.289951 8.33168e-12 Force max component initial, final = 0.235867 7.40812e-12 Final line search alpha, max atom move = 1 7.40812e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51561 | 0.51561 | 0.51561 | 0.0 | 85.29 Neigh | 0.012805 | 0.012805 | 0.012805 | 0.0 | 2.12 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 3.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.13 Other | | 0.05708 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 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 : 870352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870352 -330.36325 -330.36325 64.952527 12.788178 64.695833 117.37357 -330.36325 0 870400 -330.36344 -330.36344 -0.12140282 1.0388128 0.58819925 -1.9912205 -330.36344 0 870500 -330.36344 -330.36344 -1.4538898 -2.2893426 -1.0959917 -0.976335 -330.36344 0 870600 -330.36344 -330.36344 0.2065547 -0.022910777 -0.056440981 0.69901585 -330.36344 0 870700 -330.36344 -330.36344 -0.0017464961 -0.094407936 -0.056496735 0.14566518 -330.36344 0 870800 -330.36344 -330.36344 -0.0029540638 -0.0034543011 -0.0036681568 -0.0017397334 -330.36344 0 870900 -330.36344 -330.36344 1.3996866e-06 7.2788167e-06 9.0569234e-06 -1.213668e-05 -330.36344 0 870935 -330.36344 -330.36344 -2.9313007e-09 2.1978023e-08 -3.4898114e-08 4.1261889e-09 -330.36344 0 Loop time of 0.436443 on 1 procs for 583 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363246607 -330.363443637 -330.363443637 Force two-norm initial, final = 0.175313 1.45378e-10 Force max component initial, final = 0.145379 4.56097e-11 Final line search alpha, max atom move = 1 4.56097e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37005 | 0.37005 | 0.37005 | 0.0 | 84.79 Neigh | 0.01205 | 0.01205 | 0.01205 | 0.0 | 2.76 Comm | 0.013107 | 0.013107 | 0.013107 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.13 Other | | 0.04056 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 33 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 : 870935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870935 -330.35381 -330.35381 15.367287 12.758917 14.245468 19.097478 -330.35381 0 871000 -330.35383 -330.35383 0.84265992 -0.17017166 2.2614318 0.43671963 -330.35383 0 871100 -330.35383 -330.35383 -0.19228163 -0.13801679 -0.13990978 -0.29891832 -330.35383 0 871200 -330.35383 -330.35383 -0.026864841 -0.059173104 -0.17363363 0.15221221 -330.35383 0 871300 -330.35383 -330.35383 0.11891307 0.066787016 0.088857382 0.2010948 -330.35383 0 871400 -330.35383 -330.35383 -0.00086903935 -0.0028199466 -0.0056835814 0.0058964099 -330.35383 0 871479 -330.35383 -330.35383 -1.3869604e-06 0.00014163517 -6.2281663e-05 -8.3514392e-05 -330.35383 0 Loop time of 0.414445 on 1 procs for 544 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353806937 -330.353833921 -330.353833921 Force two-norm initial, final = 0.039487 2.22264e-07 Force max component initial, final = 0.0236556 1.7544e-07 Final line search alpha, max atom move = 1 1.7544e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35767 | 0.35767 | 0.35767 | 0.0 | 86.30 Neigh | 0.0029621 | 0.0029621 | 0.0029621 | 0.0 | 0.71 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 2.92 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.12 Other | | 0.04109 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871479 -330.35572 -330.35572 -51.084372 -25.847385 -38.502475 -88.903254 -330.35572 0 871500 -330.35577 -330.35577 -11.046736 -11.855028 -20.31936 -0.96581898 -330.35577 0 871600 -330.35578 -330.35578 -0.18253792 -0.70871744 -1.6336406 1.7947443 -330.35578 0 871700 -330.35578 -330.35578 -0.11309533 -0.12055195 -0.20127211 -0.017461938 -330.35578 0 871800 -330.35578 -330.35578 -0.10708748 -0.23619551 0.053657859 -0.13872478 -330.35578 0 871900 -330.35578 -330.35578 0.0014516052 -0.036320055 -0.012606646 0.053281517 -330.35578 0 872000 -330.35578 -330.35578 -7.0430602e-05 -6.6304114e-05 -7.6878244e-05 -6.8109449e-05 -330.35578 0 872068 -330.35578 -330.35578 1.0582354e-07 -2.5876195e-07 -3.3553661e-07 9.1176918e-07 -330.35578 0 Loop time of 0.5171 on 1 procs for 589 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355717354 -330.355777462 -330.355777462 Force two-norm initial, final = 0.126575 2.05996e-09 Force max component initial, final = 0.110124 1.1294e-09 Final line search alpha, max atom move = 1 1.1294e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42358 | 0.42358 | 0.42358 | 0.0 | 81.91 Neigh | 0.010035 | 0.010035 | 0.010035 | 0.0 | 1.94 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 3.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.11 Other | | 0.06339 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 872068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872068 -330.36868 -330.36868 -102.22687 -33.337878 -87.25194 -186.09078 -330.36868 0 872100 -330.36894 -330.36894 14.5021 11.632169 13.801609 18.072522 -330.36894 0 872200 -330.36897 -330.36897 -0.078183396 -1.6880342 0.26679248 1.1866915 -330.36897 0 872300 -330.36897 -330.36897 -0.1161323 -0.19747701 -0.076464617 -0.074455275 -330.36897 0 872400 -330.36897 -330.36897 -0.035755819 0.10436894 -0.0061739592 -0.20546244 -330.36897 0 872500 -330.36897 -330.36897 0.10315529 0.094327042 0.13265456 0.082484251 -330.36897 0 872515 -330.36897 -330.36897 -0.0024718922 0.00092240882 0.00021113097 -0.0085492163 -330.36897 0 Loop time of 0.342972 on 1 procs for 447 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368675908 -330.368972029 -330.368972029 Force two-norm initial, final = 0.264155 2.01864e-05 Force max component initial, final = 0.230498 1.05894e-05 Final line search alpha, max atom move = 1 1.05894e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27735 | 0.27735 | 0.27735 | 0.0 | 80.87 Neigh | 0.024212 | 0.024212 | 0.024212 | 0.0 | 7.06 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 3.19 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.12 Other | | 0.02996 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 872515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872515 -330.39131 -330.39131 -123.83011 19.895077 -129.16598 -262.21942 -330.39131 0 872600 -330.39192 -330.39192 7.6326825 4.0588512 13.498024 5.3411719 -330.39192 0 872700 -330.39193 -330.39193 0.39348568 0.37459113 0.41199826 0.39386765 -330.39193 0 872800 -330.39193 -330.39193 0.35628151 -0.023116024 0.1697307 0.92222986 -330.39193 0 872900 -330.39193 -330.39193 -0.075462829 -0.04356995 -0.098163764 -0.084654773 -330.39193 0 873000 -330.39193 -330.39193 -0.024236739 -0.027688016 -0.038350047 -0.0066721555 -330.39193 0 873100 -330.39193 -330.39193 -0.0044938698 -0.010952717 0.0027274724 -0.0052563651 -330.39193 0 873112 -330.39193 -330.39193 -0.031981277 -0.035097014 -0.021648793 -0.039198023 -330.39193 0 Loop time of 0.721432 on 1 procs for 597 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391309288 -330.391928689 -330.391928689 Force two-norm initial, final = 0.372087 7.93451e-05 Force max component initial, final = 0.324761 4.85495e-05 Final line search alpha, max atom move = 1 4.85495e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59273 | 0.59273 | 0.59273 | 0.0 | 82.16 Neigh | 0.028762 | 0.028762 | 0.028762 | 0.0 | 3.99 Comm | 0.054775 | 0.054775 | 0.054775 | 0.0 | 7.59 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.04446 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873112 -330.42093 -330.42093 -130.35727 94.666509 -166.27914 -319.45918 -330.42093 0 873200 -330.42186 -330.42186 -7.7904716 -32.396629 4.1510651 4.8741489 -330.42186 0 873300 -330.42187 -330.42187 -0.63611873 -0.83476602 -0.93590108 -0.13768909 -330.42187 0 873400 -330.42187 -330.42187 -0.29504414 0.6002745 -0.65939287 -0.82601407 -330.42187 0 873500 -330.42187 -330.42187 -0.019740757 0.084910173 0.1327433 -0.27687574 -330.42187 0 873600 -330.42187 -330.42187 -0.0050128194 0.00011062957 -0.0059071534 -0.0092419344 -330.42187 0 873639 -330.42187 -330.42187 0.0067090958 0.0032759267 0.0061720093 0.010679351 -330.42187 0 Loop time of 0.504285 on 1 procs for 527 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.420925298 -330.421872795 -330.421872795 Force two-norm initial, final = 0.471681 1.58616e-05 Force max component initial, final = 0.395605 1.32262e-05 Final line search alpha, max atom move = 1 1.32262e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39722 | 0.39722 | 0.39722 | 0.0 | 78.77 Neigh | 0.041204 | 0.041204 | 0.041204 | 0.0 | 8.17 Comm | 0.028994 | 0.028994 | 0.028994 | 0.0 | 5.75 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.03627 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873639 -330.45408 -330.45408 -135.06922 149.532 -199.90995 -354.82971 -330.45408 0 873700 -330.45523 -330.45523 19.710882 25.972878 3.2025708 29.957197 -330.45523 0 873800 -330.45527 -330.45527 -2.1066255 1.0520443 -0.1952278 -7.1766931 -330.45527 0 873900 -330.45527 -330.45527 -0.33740254 0.38756032 -0.72227603 -0.67749192 -330.45527 0 874000 -330.45527 -330.45527 0.040226516 0.48475795 0.21948499 -0.5835634 -330.45527 0 874100 -330.45527 -330.45527 0.14651898 0.12926238 0.1551507 0.15514387 -330.45527 0 874200 -330.45527 -330.45527 -0.0012655607 -0.0060194277 -0.0011857788 0.0034085244 -330.45527 0 874300 -330.45527 -330.45527 3.2182369e-06 4.3946441e-05 8.3516274e-05 -0.000117808 -330.45527 0 874313 -330.45527 -330.45527 3.3715715e-05 3.8884851e-05 3.3637169e-05 2.8625126e-05 -330.45527 0 Loop time of 0.870388 on 1 procs for 674 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454079333 -330.455273087 -330.455273087 Force two-norm initial, final = 0.547831 8.18055e-08 Force max component initial, final = 0.439349 4.81279e-08 Final line search alpha, max atom move = 1 4.81279e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74936 | 0.74936 | 0.74936 | 0.0 | 86.10 Neigh | 0.037398 | 0.037398 | 0.037398 | 0.0 | 4.30 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 2.01 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.08 Other | | 0.06534 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874313 -330.48663 -330.48663 -130.23321 184.73889 -227.28243 -348.15608 -330.48663 0 874400 -330.48778 -330.48778 -0.12154071 -1.0847565 -4.5474328 5.2675671 -330.48778 0 874500 -330.48781 -330.48781 -1.7452251 -1.0275667 -3.8780589 -0.33004954 -330.48781 0 874600 -330.48781 -330.48781 -0.51958999 -0.38208992 0.4201299 -1.5968099 -330.48781 0 874700 -330.48781 -330.48781 -0.0033953405 0.031639999 0.026421042 -0.068247062 -330.48781 0 874800 -330.48781 -330.48781 0.014111115 0.014907734 0.014110724 0.013314886 -330.48781 0 874900 -330.48781 -330.48781 0.00011177975 -0.0006118985 0.0003713152 0.00057592254 -330.48781 0 875000 -330.48781 -330.48781 2.6983824e-06 2.0531252e-05 -2.6239961e-05 1.3803856e-05 -330.48781 0 875079 -330.48781 -330.48781 1.1072938e-07 -4.1224274e-07 -1.6648784e-07 9.1091872e-07 -330.48781 0 Loop time of 1.21661 on 1 procs for 766 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486631841 -330.487808466 -330.487808466 Force two-norm initial, final = 0.572586 1.30832e-09 Force max component initial, final = 0.431026 1.12791e-09 Final line search alpha, max atom move = 1 1.12791e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 83.28 Neigh | 0.060478 | 0.060478 | 0.060478 | 0.0 | 4.97 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 2.60 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.1104 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875079 -330.51306 -330.51306 -102.18736 212.93416 -244.20867 -275.28755 -330.51306 0 875100 -330.51373 -330.51373 16.180595 11.660203 -7.6173542 44.498936 -330.51373 0 875200 -330.51385 -330.51385 -3.8812052 -0.326324 -4.4296038 -6.8876877 -330.51385 0 875300 -330.51385 -330.51385 -0.14888955 0.039813564 -0.32584564 -0.16063656 -330.51385 0 875400 -330.51385 -330.51385 -0.0090508471 -0.016473483 -0.0022824106 -0.0083966477 -330.51385 0 875500 -330.51385 -330.51385 -0.00045339618 -0.00045027355 -0.00098408311 7.4168128e-05 -330.51385 0 875600 -330.51385 -330.51385 7.2251804e-05 0.00012453318 0.00017758784 -8.5365611e-05 -330.51385 0 875700 -330.51385 -330.51385 1.7648231e-07 -7.2847707e-06 8.209204e-07 6.9932972e-06 -330.51385 0 875723 -330.51385 -330.51385 3.1293348e-07 -8.999285e-07 9.5330988e-07 8.8541906e-07 -330.51385 0 Loop time of 1.08408 on 1 procs for 644 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 = -330.513060885 -330.513849279 -330.513849279 Force two-norm initial, final = 0.532456 2.03879e-09 Force max component initial, final = 0.340767 1.18022e-09 Final line search alpha, max atom move = 1 1.18022e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86853 | 0.86853 | 0.86853 | 0.0 | 80.12 Neigh | 0.039806 | 0.039806 | 0.039806 | 0.0 | 3.67 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 1.61 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.1575 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 64 Dangerous builds = 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 : 875723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875723 -330.52636 -330.52636 -48.363118 235.55906 -248.9462 -131.70221 -330.52636 0 875800 -330.52665 -330.52665 10.283527 8.0518857 17.071873 5.7268233 -330.52665 0 875900 -330.52665 -330.52665 -0.1370853 -0.024081636 -0.6831658 0.29599154 -330.52665 0 876000 -330.52665 -330.52665 0.029762778 0.0047119475 0.35672721 -0.27215083 -330.52665 0 876060 -330.52665 -330.52665 -0.00051084001 -0.014784984 0.016794599 -0.003542135 -330.52665 0 Loop time of 0.583358 on 1 procs for 337 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526362511 -330.52665149 -330.52665149 Force two-norm initial, final = 0.456351 2.82844e-05 Force max component initial, final = 0.308127 2.07924e-05 Final line search alpha, max atom move = 1 2.07924e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45751 | 0.45751 | 0.45751 | 0.0 | 78.43 Neigh | 0.051236 | 0.051236 | 0.051236 | 0.0 | 8.78 Comm | 0.0095837 | 0.0095837 | 0.0095837 | 0.0 | 1.64 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.06 Other | | 0.06461 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 876060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876060 -330.51957 -330.51957 29.044409 248.23532 -239.14848 78.046396 -330.51957 0 876100 -330.51977 -330.51977 3.6432309 7.2113197 -3.4400961 7.158469 -330.51977 0 876200 -330.51978 -330.51978 -8.5503676 -1.0282832 -11.789683 -12.833136 -330.51978 0 876300 -330.51978 -330.51978 -0.34862179 -0.21228879 -0.51231715 -0.32125944 -330.51978 0 876400 -330.51978 -330.51978 -0.0061504072 -0.11247817 -0.069193473 0.16322042 -330.51978 0 876500 -330.51978 -330.51978 0.038710631 0.039127866 0.021936385 0.055067641 -330.51978 0 876600 -330.51978 -330.51978 0.00012047029 0.00045378692 -5.5034214e-05 -3.7341841e-05 -330.51978 0 876700 -330.51978 -330.51978 5.8329661e-07 -8.1453323e-06 4.5673718e-06 5.3278503e-06 -330.51978 0 876759 -330.51978 -330.51978 -2.4224593e-07 2.5966038e-06 -4.9796162e-06 1.6562747e-06 -330.51978 0 Loop time of 1.14989 on 1 procs for 699 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519570891 -330.519781618 -330.519781618 Force two-norm initial, final = 0.438701 7.81546e-09 Force max component initial, final = 0.307232 6.16542e-09 Final line search alpha, max atom move = 1 6.16542e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99405 | 0.99405 | 0.99405 | 0.0 | 86.45 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 2.59 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 2.95 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.07 Other | | 0.09117 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 32 Dangerous builds = 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 : 876759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876759 -330.48607 -330.48607 199.60762 310.53662 -213.58468 501.87091 -330.48607 0 876800 -330.48821 -330.48821 5.7654942 18.860169 -7.3365108 5.7728244 -330.48821 0 876900 -330.48836 -330.48836 5.2527233 3.8825616 10.631856 1.2437521 -330.48836 0 877000 -330.48837 -330.48837 -1.5835495 -2.1578802 -0.81915679 -1.7736116 -330.48837 0 877100 -330.48837 -330.48837 -0.027185717 0.026514242 -0.044153537 -0.063917856 -330.48837 0 877200 -330.48837 -330.48837 0.093547746 0.12076419 0.04755266 0.11232638 -330.48837 0 877300 -330.48837 -330.48837 6.0594204e-05 0.00052824602 -0.00061760502 0.00027114161 -330.48837 0 877400 -330.48837 -330.48837 5.0547374e-05 0.00028858384 -0.00015668513 1.9743409e-05 -330.48837 0 877500 -330.48837 -330.48837 -1.1353429e-07 8.3965018e-06 -1.3137344e-05 4.4002394e-06 -330.48837 0 877545 -330.48837 -330.48837 8.4863225e-10 -2.1538628e-08 -1.381499e-08 3.7899514e-08 -330.48837 0 Loop time of 1.21591 on 1 procs for 786 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486069888 -330.488369853 -330.488369853 Force two-norm initial, final = 0.796818 6.12215e-11 Force max component initial, final = 0.621165 4.69e-11 Final line search alpha, max atom move = 1 4.69e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97593 | 0.97593 | 0.97593 | 0.0 | 80.26 Neigh | 0.076419 | 0.076419 | 0.076419 | 0.0 | 6.28 Comm | 0.031228 | 0.031228 | 0.031228 | 0.0 | 2.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.1314 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877545 -330.42249 -330.42249 409.1773 365.09328 -173.42368 1035.8623 -330.42249 0 877600 -330.43015 -330.43015 24.591177 34.526688 9.9448678 29.301975 -330.43015 0 877700 -330.43036 -330.43036 -4.0024609 -3.6267638 -8.0428106 -0.33780841 -330.43036 0 877800 -330.43036 -330.43036 -1.2695677 -0.34957474 -2.5579015 -0.90122674 -330.43036 0 877900 -330.43036 -330.43036 -0.75331443 1.1521341 -1.6854615 -1.7266159 -330.43036 0 878000 -330.43036 -330.43036 0.075531587 -0.011520013 0.11370658 0.12440819 -330.43036 0 878100 -330.43036 -330.43036 0.4586983 0.55235088 0.14581068 0.67793333 -330.43036 0 878200 -330.43036 -330.43036 0.064158892 0.087656848 0.023808741 0.081011087 -330.43036 0 878300 -330.43036 -330.43036 -0.0049287518 -0.011351737 -0.0078632252 0.0044287067 -330.43036 0 878400 -330.43036 -330.43036 -0.00011861511 0.00015912183 0.00014788505 -0.00066285222 -330.43036 0 878500 -330.43036 -330.43036 -9.941213e-05 0.00061498114 -4.0435404e-05 -0.00087278212 -330.43036 0 878600 -330.43036 -330.43036 -4.8017182e-06 0.00037324667 -0.00039032216 2.6703306e-06 -330.43036 0 878700 -330.43036 -330.43036 -4.3789298e-08 1.2893459e-07 1.3739448e-07 -3.9769696e-07 -330.43036 0 878724 -330.43036 -330.43036 -2.6897836e-08 -3.5574448e-08 -1.7054242e-08 -2.8064819e-08 -330.43036 0 Loop time of 1.41632 on 1 procs for 1179 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 = -330.422491866 -330.430361233 -330.430361233 Force two-norm initial, final = 1.42213 7.13965e-11 Force max component initial, final = 1.28228 4.40477e-11 Final line search alpha, max atom move = 1 4.40477e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2037 | 1.2037 | 1.2037 | 0.0 | 84.99 Neigh | 0.067792 | 0.067792 | 0.067792 | 0.0 | 4.79 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 2.79 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.08 Other | | 0.104 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878724 -330.33826 -330.33826 506.05682 309.57256 -126.50621 1335.1041 -330.33826 0 878800 -330.35021 -330.35021 44.514577 53.591484 0.17845144 79.773795 -330.35021 0 878900 -330.35046 -330.35046 -4.6891553 -4.561342 0.48090764 -9.9870315 -330.35046 0 879000 -330.35047 -330.35047 0.27397702 0.5921006 0.68905128 -0.45922082 -330.35047 0 879100 -330.35047 -330.35047 0.025033534 0.48372835 -0.27174062 -0.13688712 -330.35047 0 879200 -330.35047 -330.35047 0.069225751 0.096230412 0.080345485 0.031101355 -330.35047 0 879300 -330.35047 -330.35047 0.087422751 0.13469883 0.05924996 0.068319469 -330.35047 0 879400 -330.35047 -330.35047 0.48465545 0.63102065 0.62613282 0.19681289 -330.35047 0 879500 -330.35047 -330.35047 0.002957754 -0.015442654 -0.016539319 0.040855235 -330.35047 0 879525 -330.35047 -330.35047 -0.0055044743 0.00017573775 -0.011351188 -0.0053379726 -330.35047 0 Loop time of 0.597162 on 1 procs for 801 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 = -330.338258663 -330.350468757 -330.350468757 Force two-norm initial, final = 1.76588 1.75379e-05 Force max component initial, final = 1.65319 1.4064e-05 Final line search alpha, max atom move = 1 1.4064e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49366 | 0.49366 | 0.49366 | 0.0 | 82.67 Neigh | 0.02799 | 0.02799 | 0.02799 | 0.0 | 4.69 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.05562 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879525 -330.24214 -330.24214 536.13479 219.22499 -81.400221 1470.5796 -330.24214 0 879600 -330.25633 -330.25633 -7.3037133 1.8128906 -8.296682 -15.427348 -330.25633 0 879700 -330.25642 -330.25642 1.0953338 1.3494153 2.5229972 -0.58641116 -330.25642 0 879800 -330.25642 -330.25642 0.025972626 -0.49663944 1.0144292 -0.43987185 -330.25642 0 879900 -330.25642 -330.25642 -0.26810317 -0.24721097 -0.29508917 -0.26200937 -330.25642 0 880000 -330.25642 -330.25642 -0.15319572 -0.12236553 -0.41501088 0.077789266 -330.25642 0 880100 -330.25642 -330.25642 -0.29198761 -0.4700548 -0.18839229 -0.21751575 -330.25642 0 880200 -330.25642 -330.25642 -0.12420495 0.21182284 -0.42304108 -0.1613966 -330.25642 0 880300 -330.25642 -330.25642 0.062329919 0.32979487 -0.11933317 -0.02347195 -330.25642 0 880356 -330.25642 -330.25642 0.00034823449 -1.1290529e-05 0.0028872764 -0.0018312824 -330.25642 0 Loop time of 0.762014 on 1 procs for 831 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 = -330.242135296 -330.256422094 -330.256422094 Force two-norm initial, final = 1.91389 6.85177e-06 Force max component initial, final = 1.82158 3.57826e-06 Final line search alpha, max atom move = 1 3.57826e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64531 | 0.64531 | 0.64531 | 0.0 | 84.68 Neigh | 0.023677 | 0.023677 | 0.023677 | 0.0 | 3.11 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 2.63 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.10 Other | | 0.07202 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880356 -330.14123 -330.14123 541.99673 145.08295 -38.06073 1518.968 -330.14123 0 880400 -330.15543 -330.15543 3.3281904 -8.9998087 -6.4043824 25.388762 -330.15543 0 880500 -330.15597 -330.15597 -0.91183705 1.4422626 -6.4585803 2.2808066 -330.15597 0 880600 -330.15598 -330.15598 -0.0132719 -0.040284131 -0.26539001 0.26585844 -330.15598 0 880700 -330.15598 -330.15598 0.0045907156 -0.00051050633 0.014799256 -0.0005166032 -330.15598 0 880800 -330.15598 -330.15598 -5.8762634e-06 -4.5238822e-05 -5.2730347e-05 8.0340379e-05 -330.15598 0 880890 -330.15598 -330.15598 -1.2916055e-08 -1.964982e-07 8.7283286e-08 7.0466746e-08 -330.15598 0 Loop time of 0.542014 on 1 procs for 534 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 = -330.141225681 -330.155978207 -330.155978207 Force two-norm initial, final = 1.96288 1.90262e-09 Force max component initial, final = 1.88222 4.47628e-10 Final line search alpha, max atom move = 1 4.47628e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45167 | 0.45167 | 0.45167 | 0.0 | 83.33 Neigh | 0.03402 | 0.03402 | 0.03402 | 0.0 | 6.28 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 2.63 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.04145 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880890 -330.04212 -330.04212 538.26875 102.26661 1.6108838 1510.9288 -330.04212 0 880900 -330.05445 -330.05445 -101.35241 -1.6920463 30.71928 -333.08447 -330.05445 0 881000 -330.05612 -330.05612 -3.4296009 -10.798218 -5.2379427 5.7473577 -330.05612 0 881100 -330.05621 -330.05621 2.6209935 1.0846344 4.8571393 1.9212069 -330.05621 0 881200 -330.05622 -330.05622 0.10809688 0.21487485 -0.14181772 0.2512335 -330.05622 0 881300 -330.05622 -330.05622 0.17540082 0.063216961 0.2929407 0.1700448 -330.05622 0 881400 -330.05622 -330.05622 -0.00017007815 -0.001182366 -0.00023215387 0.00090428545 -330.05622 0 881478 -330.05622 -330.05622 0.00034998742 0.0003216828 0.00029683864 0.00043144082 -330.05622 0 Loop time of 1.01708 on 1 procs for 588 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042122097 -330.056216613 -330.056216613 Force two-norm initial, final = 1.94685 7.91569e-07 Force max component initial, final = 1.87299 5.34698e-07 Final line search alpha, max atom move = 1 5.34698e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82437 | 0.82437 | 0.82437 | 0.0 | 81.05 Neigh | 0.080431 | 0.080431 | 0.080431 | 0.0 | 7.91 Comm | 0.049246 | 0.049246 | 0.049246 | 0.0 | 4.84 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.06 Other | | 0.0623 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 119 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881478 -329.95003 -329.95003 515.22825 70.673654 27.285489 1447.7256 -329.95003 0 881500 -329.96172 -329.96172 -34.858986 -80.869381 -7.1080038 -16.599573 -329.96172 0 881600 -329.96251 -329.96251 -10.372551 -2.2212125 -31.55486 2.6584188 -329.96251 0 881700 -329.96254 -329.96254 0.55216827 0.88496186 0.41016572 0.36137723 -329.96254 0 881800 -329.96254 -329.96254 0.65658264 0.81653056 -0.075440477 1.2286578 -329.96254 0 881900 -329.96254 -329.96254 0.025604419 0.038694474 0.0097275186 0.028391264 -329.96254 0 882000 -329.96254 -329.96254 0.01782545 -0.011486576 0.072138555 -0.0071756306 -329.96254 0 882100 -329.96254 -329.96254 0.0072522104 0.012303854 0.0038409163 0.0056118608 -329.96254 0 882200 -329.96254 -329.96254 2.6967031e-06 1.1096902e-05 1.5472839e-05 -1.8479631e-05 -329.96254 0 882300 -329.96254 -329.96254 -1.9643875e-08 -7.1701315e-08 6.7087631e-08 -5.431794e-08 -329.96254 0 882400 -329.96254 -329.96254 -1.0348592e-08 -1.9838762e-08 -1.0100464e-08 -1.1065487e-09 -329.96254 0 882439 -329.96254 -329.96254 4.2408964e-09 5.3657297e-09 1.7973334e-09 5.5596262e-09 -329.96254 0 Loop time of 1.50195 on 1 procs for 961 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950029304 -329.962540901 -329.962540901 Force two-norm initial, final = 1.86264 1.42931e-11 Force max component initial, final = 1.79537 6.89342e-12 Final line search alpha, max atom move = 1 6.89342e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 84.43 Neigh | 0.05373 | 0.05373 | 0.05373 | 0.0 | 3.58 Comm | 0.051668 | 0.051668 | 0.051668 | 0.0 | 3.44 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.1273 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882439 -329.86741 -329.86741 464.02887 27.106249 32.951938 1332.0284 -329.86741 0 882500 -329.87756 -329.87756 -0.47419615 6.1574216 -4.6937429 -2.8862671 -329.87756 0 882600 -329.87771 -329.87771 -1.0753766 -1.2479627 6.6657382 -8.6439054 -329.87771 0 882700 -329.87771 -329.87771 -0.90305249 -0.08870316 -0.62117301 -1.9992813 -329.87771 0 882800 -329.87771 -329.87771 -0.026795494 -0.047572136 -0.07156748 0.038753134 -329.87771 0 882900 -329.87771 -329.87771 -0.0040848169 0.0024218716 -0.011354196 -0.0033221261 -329.87771 0 883000 -329.87771 -329.87771 -1.7962102e-06 1.6577518e-06 -2.5201335e-07 -6.7943689e-06 -329.87771 0 883100 -329.87771 -329.87771 4.5212441e-07 9.7474487e-07 3.8790664e-07 -6.2782716e-09 -329.87771 0 883183 -329.87771 -329.87771 3.8649131e-09 1.6364242e-08 -3.2952637e-10 -4.4399763e-09 -329.87771 0 Loop time of 1.2236 on 1 procs for 744 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.867407238 -329.877709978 -329.877709978 Force two-norm initial, final = 1.71156 2.11738e-11 Force max component initial, final = 1.65256 2.0313e-11 Final line search alpha, max atom move = 1 2.0313e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 87.11 Neigh | 0.055375 | 0.055375 | 0.055375 | 0.0 | 4.53 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 1.60 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.08181 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883183 -329.87778 -329.87778 -0.35815597 -0.1377716 0.13457917 -1.0712755 -329.87778 0 883200 -329.87778 -329.87778 0.060810129 0.046821064 0.081122873 0.05448645 -329.87778 0 883300 -329.87778 -329.87778 0.00059859722 0.00076362878 0.00047105362 0.00056110927 -329.87778 0 883400 -329.87778 -329.87778 3.1257054e-06 1.565595e-06 2.9558208e-06 4.8557004e-06 -329.87778 0 883500 -329.87778 -329.87778 -1.7206436e-08 7.3481904e-09 -3.3299399e-09 -5.5637558e-08 -329.87778 0 883525 -329.87778 -329.87778 -3.9220101e-08 -3.7013272e-08 -2.2699129e-08 -5.7947903e-08 -329.87778 0 Loop time of 0.530375 on 1 procs for 342 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877775507 -329.877775514 -329.877775514 Force two-norm initial, final = 0.00139048 9.03941e-11 Force max component initial, final = 0.00132955 7.19185e-11 Final line search alpha, max atom move = 1 7.19185e-11 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48621 | 0.48621 | 0.48621 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075874 | 0.0075874 | 0.0075874 | 0.0 | 1.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.07 Other | | 0.03614 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883525 -329.79447 -329.79447 397.95964 -19.191967 29.219585 1183.8513 -329.79447 0 883600 -329.80238 -329.80238 0.39072593 -0.02168649 0.70437687 0.48948742 -329.80238 0 883700 -329.80245 -329.80245 -0.93047311 -0.88500853 0.39172769 -2.2981385 -329.80245 0 883800 -329.80245 -329.80245 -0.093941403 -0.028038721 -0.15486343 -0.098922058 -329.80245 0 883900 -329.80245 -329.80245 -0.080414402 -0.065986438 -0.071318858 -0.10393791 -329.80245 0 884000 -329.80245 -329.80245 6.9348286e-05 -7.6016186e-05 -0.00016372115 0.0004477822 -329.80245 0 884100 -329.80245 -329.80245 1.831858e-05 -5.6698382e-06 -3.0907436e-06 6.371632e-05 -329.80245 0 884200 -329.80245 -329.80245 8.2537125e-07 -2.932094e-06 5.0212415e-06 3.8696624e-07 -329.80245 0 884252 -329.80245 -329.80245 2.3074007e-08 3.1960266e-08 1.4279247e-09 3.5833831e-08 -329.80245 0 Loop time of 1.12223 on 1 procs for 727 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79446911 -329.8024469 -329.8024469 Force two-norm initial, final = 1.52052 1.47699e-10 Force max component initial, final = 1.46926 4.4467e-11 Final line search alpha, max atom move = 1 4.4467e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95459 | 0.95459 | 0.95459 | 0.0 | 85.06 Neigh | 0.04038 | 0.04038 | 0.04038 | 0.0 | 3.60 Comm | 0.046904 | 0.046904 | 0.046904 | 0.0 | 4.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.07944 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 884252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884252 -329.73072 -329.73072 333.6459 -49.449145 27.887883 1022.499 -329.73072 0 884300 -329.73643 -329.73643 -10.071856 -62.986964 -3.9648135 36.73621 -329.73643 0 884400 -329.7366 -329.7366 -1.716354 1.5654224 -2.9849429 -3.7295416 -329.7366 0 884500 -329.7366 -329.7366 -0.14331885 -0.18567145 -0.29917836 0.05489326 -329.7366 0 884600 -329.7366 -329.7366 -0.035076079 0.02682701 -0.054735506 -0.07731974 -329.7366 0 884700 -329.7366 -329.7366 -0.0085194951 -0.012659209 -0.010014057 -0.0028852197 -329.7366 0 884800 -329.7366 -329.7366 -4.8362741e-05 0.000430905 -0.00058431162 8.3183961e-06 -329.7366 0 884900 -329.7366 -329.7366 0.00010703465 0.0001172971 0.00011347354 9.0333301e-05 -329.7366 0 885000 -329.7366 -329.7366 1.555086e-08 -3.9444255e-07 -3.0270904e-07 7.4380417e-07 -329.7366 0 885097 -329.7366 -329.7366 -4.7835273e-09 -8.7352203e-09 3.2887429e-09 -8.9041044e-09 -329.7366 0 Loop time of 1.22474 on 1 procs for 845 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.730716335 -329.736597324 -329.736597324 Force two-norm initial, final = 1.31433 2.03041e-11 Force max component initial, final = 1.26942 1.10531e-11 Final line search alpha, max atom move = 1 1.10531e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 84.99 Neigh | 0.051515 | 0.051515 | 0.051515 | 0.0 | 4.21 Comm | 0.022375 | 0.022375 | 0.022375 | 0.0 | 1.83 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.08 Other | | 0.1088 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885097 -329.6762 -329.6762 276.17538 -59.109819 31.142059 856.49391 -329.6762 0 885100 -329.67682 -329.67682 361.96789 291.55159 243.20535 551.14673 -329.67682 0 885200 -329.68029 -329.68029 3.1468784 4.965934 2.2322262 2.2424749 -329.68029 0 885300 -329.68031 -329.68031 -0.62064135 -0.026918111 -0.99650242 -0.8385035 -329.68031 0 885400 -329.68031 -329.68031 -0.72442051 -1.755651 0.010137696 -0.42774821 -329.68031 0 885500 -329.68031 -329.68031 0.014250335 0.087461558 -0.071493822 0.026783269 -329.68031 0 885600 -329.68031 -329.68031 0.024395123 0.0052035141 0.041026771 0.026955084 -329.68031 0 885700 -329.68031 -329.68031 -0.0052710826 -0.0004671358 -0.003105787 -0.012240325 -329.68031 0 885800 -329.68031 -329.68031 2.0018985e-05 -5.021485e-05 -4.5153201e-05 0.000155425 -329.68031 0 885900 -329.68031 -329.68031 2.3537422e-07 2.445729e-07 2.3182043e-07 2.2972935e-07 -329.68031 0 885953 -329.68031 -329.68031 -1.2174091e-08 -5.4213558e-08 2.0364376e-08 -2.6730912e-09 -329.68031 0 Loop time of 1.10649 on 1 procs for 856 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 = -329.676197682 -329.680307771 -329.680307771 Force two-norm initial, final = 1.10235 9.65535e-11 Force max component initial, final = 1.06362 6.73482e-11 Final line search alpha, max atom move = 1 6.73482e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90294 | 0.90294 | 0.90294 | 0.0 | 81.60 Neigh | 0.039842 | 0.039842 | 0.039842 | 0.0 | 3.60 Comm | 0.03963 | 0.03963 | 0.03963 | 0.0 | 3.58 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.09 Other | | 0.1229 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885953 -329.63122 -329.63122 224.23557 -51.31879 35.174526 688.85098 -329.63122 0 886000 -329.63383 -329.63383 22.862739 10.535761 25.51886 32.533596 -329.63383 0 886100 -329.63388 -329.63388 2.8036593 2.2337491 6.5204409 -0.34321225 -329.63388 0 886200 -329.63389 -329.63389 0.58645995 0.67176656 0.28144388 0.8061694 -329.63389 0 886300 -329.63389 -329.63389 0.018317678 0.042761954 -0.024896865 0.037087945 -329.63389 0 886400 -329.63389 -329.63389 -0.00046877038 -0.00018276141 -0.00068066057 -0.00054288915 -329.63389 0 886500 -329.63389 -329.63389 -7.7023802e-07 1.7523056e-05 -1.3164023e-05 -6.6697477e-06 -329.63389 0 886533 -329.63389 -329.63389 2.3557505e-06 2.4899715e-06 2.2034833e-06 2.3737967e-06 -329.63389 0 Loop time of 1.03098 on 1 procs for 580 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631219835 -329.633888441 -329.633888441 Force two-norm initial, final = 0.887422 5.22086e-09 Force max component initial, final = 0.855632 3.09375e-09 Final line search alpha, max atom move = 1 3.09375e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83222 | 0.83222 | 0.83222 | 0.0 | 80.72 Neigh | 0.090523 | 0.090523 | 0.090523 | 0.0 | 8.78 Comm | 0.032087 | 0.032087 | 0.032087 | 0.0 | 3.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.07 Other | | 0.07535 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886533 -329.59631 -329.59631 176.51246 -27.727244 35.444875 521.81975 -329.59631 0 886600 -329.59783 -329.59783 -32.255256 -35.773534 -52.759214 -8.2330192 -329.59783 0 886700 -329.59786 -329.59786 0.50707252 0.54879983 0.17352931 0.79888842 -329.59786 0 886800 -329.59786 -329.59786 1.2136518 1.4911337 2.2648584 -0.11503662 -329.59786 0 886900 -329.59786 -329.59786 0.32613834 0.27157701 0.31500802 0.39182999 -329.59786 0 887000 -329.59786 -329.59786 0.032092347 0.024605143 0.1495075 -0.077835604 -329.59786 0 887100 -329.59786 -329.59786 -1.3121197e-05 -2.2399795e-05 -0.00027608156 0.00025911777 -329.59786 0 887200 -329.59786 -329.59786 -0.00037499313 -0.00033076389 -0.00049050897 -0.00030370655 -329.59786 0 887300 -329.59786 -329.59786 -1.2473061e-09 -2.0517158e-08 3.6111628e-09 1.3164077e-08 -329.59786 0 887400 -329.59786 -329.59786 -7.4317148e-09 -9.1093664e-09 -7.3146857e-09 -5.8710923e-09 -329.59786 0 887438 -329.59786 -329.59786 -5.481295e-09 -2.9909111e-09 -7.8011579e-09 -5.6518159e-09 -329.59786 0 Loop time of 0.932552 on 1 procs for 905 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.596310799 -329.597860128 -329.597860128 Force two-norm initial, final = 0.672082 1.46559e-11 Force max component initial, final = 0.648286 9.69299e-12 Final line search alpha, max atom move = 1 9.69299e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79793 | 0.79793 | 0.79793 | 0.0 | 85.56 Neigh | 0.036013 | 0.036013 | 0.036013 | 0.0 | 3.86 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.60 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.07325 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887438 -329.57228 -329.57228 129.39901 3.7582148 29.445986 354.99284 -329.57228 0 887500 -329.573 -329.573 -0.19435741 4.5086192 -0.40502648 -4.6866649 -329.573 0 887600 -329.57301 -329.57301 0.20081056 0.89381411 1.0452675 -1.3366499 -329.57301 0 887700 -329.57301 -329.57301 0.53687878 0.030884833 1.6106662 -0.030914647 -329.57301 0 887800 -329.57301 -329.57301 0.24756883 0.22821909 0.4193598 0.095127617 -329.57301 0 887900 -329.57301 -329.57301 -0.00020384729 6.584779e-05 -0.000756781 7.9391357e-05 -329.57301 0 888000 -329.57301 -329.57301 0.00015823327 0.00033618344 -0.0002427148 0.00038123117 -329.57301 0 888003 -329.57301 -329.57301 3.2594931e-05 1.4674771e-05 3.8433964e-05 4.4676058e-05 -329.57301 0 Loop time of 0.981575 on 1 procs for 565 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572277362 -329.573011221 -329.573011221 Force two-norm initial, final = 0.457281 1.85623e-07 Force max component initial, final = 0.441098 5.55126e-08 Final line search alpha, max atom move = 1 5.55126e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79326 | 0.79326 | 0.79326 | 0.0 | 80.82 Neigh | 0.060209 | 0.060209 | 0.060209 | 0.0 | 6.13 Comm | 0.031847 | 0.031847 | 0.031847 | 0.0 | 3.24 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.09552 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 888003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888003 -329.56 -329.56 72.473787 18.07793 16.674824 182.66861 -329.56 0 888100 -329.56021 -329.56021 -2.07803 -5.3246788 -2.961721 2.0523096 -329.56021 0 888200 -329.56021 -329.56021 -0.25702397 -0.14291044 -0.35865912 -0.26950235 -329.56021 0 888300 -329.56021 -329.56021 -0.23381599 -0.24551137 -0.079398825 -0.37653779 -329.56021 0 888400 -329.56021 -329.56021 -0.024634806 -0.1540561 -0.052451014 0.1326027 -329.56021 0 888500 -329.56021 -329.56021 0.0061946261 0.013945847 -0.0031464363 0.0077844673 -329.56021 0 888600 -329.56021 -329.56021 -2.8522759e-05 -0.00031474868 0.0040238281 -0.0037946477 -329.56021 0 888700 -329.56021 -329.56021 -0.00081393704 -0.0014398406 -0.0004721187 -0.00052985183 -329.56021 0 888800 -329.56021 -329.56021 -5.5890514e-07 -2.9251805e-07 -8.4745332e-07 -5.3674405e-07 -329.56021 0 888857 -329.56021 -329.56021 3.5172389e-08 5.8468378e-08 1.1207694e-08 3.5841094e-08 -329.56021 0 Loop time of 1.0976 on 1 procs for 854 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560002185 -329.560210592 -329.560210592 Force two-norm initial, final = 0.23694 1.009e-10 Force max component initial, final = 0.227003 7.26633e-11 Final line search alpha, max atom move = 1 7.26633e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92271 | 0.92271 | 0.92271 | 0.0 | 84.07 Neigh | 0.030017 | 0.030017 | 0.030017 | 0.0 | 2.73 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 2.83 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.1127 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 888857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888857 -329.55996 -329.55996 1.481914 1.4606411 -0.68824091 3.6733419 -329.55996 0 888900 -329.55998 -329.55998 0.13235052 0.25562619 0.49150838 -0.35008302 -329.55998 0 889000 -329.55998 -329.55998 0.3121261 0.66377371 0.26755787 0.0050467096 -329.55998 0 889100 -329.55998 -329.55998 0.077339918 0.083163333 0.11797391 0.030882514 -329.55998 0 889200 -329.55998 -329.55998 0.084722228 0.3424494 -0.075064682 -0.013218036 -329.55998 0 889267 -329.55998 -329.55998 -0.0044274225 -0.010016789 -0.0077543743 0.0044888955 -329.55998 0 Loop time of 0.652848 on 1 procs for 410 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 = -329.559961306 -329.559976138 -329.559976138 Force two-norm initial, final = 0.0168734 3.2857e-05 Force max component initial, final = 0.00608661 1.24488e-05 Final line search alpha, max atom move = 1 1.24488e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54483 | 0.54483 | 0.54483 | 0.0 | 83.45 Neigh | 0.0033171 | 0.0033171 | 0.0033171 | 0.0 | 0.51 Comm | 0.0099943 | 0.0099943 | 0.0099943 | 0.0 | 1.53 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.0093768 | 0.0093768 | 0.0093768 | 0.0 | 1.44 Other | | 0.08526 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 889267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889267 -329.57214 -329.57214 -68.506935 -16.94525 -18.35573 -170.21983 -329.57214 0 889300 -329.57232 -329.57232 1.2622161 -5.7861535 2.9033075 6.6694945 -329.57232 0 889400 -329.57233 -329.57233 -0.17604098 -0.01871434 -0.30098051 -0.2084281 -329.57233 0 889500 -329.57233 -329.57233 -0.18791377 0.036394683 -0.2604954 -0.33964059 -329.57233 0 889600 -329.57233 -329.57233 -0.15666691 -0.088621008 -0.20226517 -0.17911455 -329.57233 0 889700 -329.57233 -329.57233 -0.23165526 -0.29725208 -0.18868341 -0.2090303 -329.57233 0 889800 -329.57233 -329.57233 -0.053434474 -0.080017615 -0.018625514 -0.061660294 -329.57233 0 889900 -329.57233 -329.57233 -0.00045613691 -0.0027688092 0.00022282958 0.0011775688 -329.57233 0 890000 -329.57233 -329.57233 0.00029094899 0.00031723997 0.00026238218 0.00029322482 -329.57233 0 890100 -329.57233 -329.57233 1.570714e-08 1.0871328e-07 5.5972212e-09 -6.7189082e-08 -329.57233 0 890200 -329.57233 -329.57233 2.712606e-09 1.0182611e-08 -2.9893773e-08 2.7848979e-08 -329.57233 0 890238 -329.57233 -329.57233 1.1959375e-08 3.0483912e-09 1.913904e-08 1.3690694e-08 -329.57233 0 Loop time of 1.49618 on 1 procs for 971 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572139119 -329.572329051 -329.572329051 Force two-norm initial, final = 0.221234 4.17127e-11 Force max component initial, final = 0.211548 2.37844e-11 Final line search alpha, max atom move = 1 2.37844e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 84.18 Neigh | 0.019983 | 0.019983 | 0.019983 | 0.0 | 1.34 Comm | 0.052309 | 0.052309 | 0.052309 | 0.0 | 3.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.07 Other | | 0.1631 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 890238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890238 -329.59612 -329.59612 -122.06174 -6.036144 -31.88797 -328.26112 -329.59612 0 890300 -329.59678 -329.59678 -25.784476 -28.469518 -24.012565 -24.871346 -329.59678 0 890400 -329.5968 -329.5968 0.46255513 0.31535069 0.91323596 0.15907876 -329.5968 0 890500 -329.5968 -329.5968 0.29925303 0.14062732 0.29707725 0.46005453 -329.5968 0 890600 -329.5968 -329.5968 -0.86678936 -2.2767907 0.43272633 -0.75630365 -329.5968 0 890687 -329.5968 -329.5968 -0.0025264988 -0.0048349303 -0.0028375131 9.2946856e-05 -329.5968 0 Loop time of 0.38565 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.596117592 -329.596797107 -329.596797107 Force two-norm initial, final = 0.42359 8.51957e-06 Force max component initial, final = 0.407933 6.00758e-06 Final line search alpha, max atom move = 1 6.00758e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31067 | 0.31067 | 0.31067 | 0.0 | 80.56 Neigh | 0.025431 | 0.025431 | 0.025431 | 0.0 | 6.59 Comm | 0.012484 | 0.012484 | 0.012484 | 0.0 | 3.24 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.12 Other | | 0.03653 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890687 -329.63115 -329.63115 -163.31707 22.996791 -38.772647 -474.17534 -329.63115 0 890700 -329.63243 -329.63243 29.094099 76.35533 -14.978925 25.90589 -329.63243 0 890800 -329.63257 -329.63257 4.1826131 10.762716 -8.7186546 10.503778 -329.63257 0 890900 -329.63258 -329.63258 -0.8338886 -2.2800386 -1.7044876 1.4828604 -329.63258 0 891000 -329.63258 -329.63258 0.19384129 0.18819056 0.087404383 0.30592895 -329.63258 0 891100 -329.63258 -329.63258 -0.0011375929 0.0013605272 -0.025531511 0.020758205 -329.63258 0 891200 -329.63258 -329.63258 0.00070520632 0.0012161313 0.00077762516 0.00012186246 -329.63258 0 891262 -329.63258 -329.63258 -3.8326056e-06 -1.1942946e-06 -2.4496023e-06 -7.8539199e-06 -329.63258 0 Loop time of 0.822722 on 1 procs for 575 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631145643 -329.63257603 -329.63257603 Force two-norm initial, final = 0.611422 1.96372e-08 Force max component initial, final = 0.589192 9.7592e-09 Final line search alpha, max atom move = 1 9.7592e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68726 | 0.68726 | 0.68726 | 0.0 | 83.53 Neigh | 0.032825 | 0.032825 | 0.032825 | 0.0 | 3.99 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 1.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.07 Other | | 0.08596 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891262 -329.67656 -329.67656 -203.93482 44.394889 -38.934699 -617.26464 -329.67656 0 891300 -329.67891 -329.67891 1.7267592 7.5570118 3.2991967 -5.6759311 -329.67891 0 891400 -329.67902 -329.67902 -1.3504981 -1.772786 -2.8711257 0.59241746 -329.67902 0 891500 -329.67902 -329.67902 -0.076818548 -0.58878256 0.12982726 0.22849966 -329.67902 0 891600 -329.67902 -329.67902 -0.0019956501 0.18347374 -0.015089168 -0.17437152 -329.67902 0 891700 -329.67902 -329.67902 -0.00015142281 -0.00096090732 -0.016503526 0.017010164 -329.67902 0 891800 -329.67902 -329.67902 -0.00010007941 -0.0020770824 0.0005535185 0.0012233257 -329.67902 0 891900 -329.67902 -329.67902 -3.8324341e-05 -0.0003253295 0.0020704335 -0.001860077 -329.67902 0 892000 -329.67902 -329.67902 9.9108717e-06 1.2740427e-05 9.6039329e-06 7.3882551e-06 -329.67902 0 892092 -329.67902 -329.67902 1.6331242e-08 -1.2436059e-08 3.8819589e-08 2.2610196e-08 -329.67902 0 Loop time of 1.07591 on 1 procs for 830 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.676561102 -329.679020529 -329.679020529 Force two-norm initial, final = 0.795635 6.78382e-11 Force max component initial, final = 0.766869 4.82209e-11 Final line search alpha, max atom move = 1 4.82209e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90105 | 0.90105 | 0.90105 | 0.0 | 83.75 Neigh | 0.028463 | 0.028463 | 0.028463 | 0.0 | 2.65 Comm | 0.047758 | 0.047758 | 0.047758 | 0.0 | 4.44 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.08 Other | | 0.09762 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892092 -329.73212 -329.73212 -248.6009 49.492591 -34.275853 -761.01943 -329.73212 0 892100 -329.73511 -329.73511 10.386054 46.263165 -3.0105411 -12.094461 -329.73511 0 892200 -329.73591 -329.73591 3.6661514 -1.2433484 4.4957253 7.7460773 -329.73591 0 892300 -329.73592 -329.73592 1.1533205 -0.36697886 1.0136943 2.8132462 -329.73592 0 892400 -329.73592 -329.73592 0.19009595 1.5964493 -0.77969822 -0.24646324 -329.73592 0 892500 -329.73592 -329.73592 0.01312851 0.064490238 -0.012148979 -0.01295573 -329.73592 0 892600 -329.73592 -329.73592 1.8253606e-05 0.00015149524 0.0003611899 -0.00045792432 -329.73592 0 892700 -329.73592 -329.73592 -4.2667916e-05 -0.00051098265 -1.0051532e-05 0.00039303043 -329.73592 0 892800 -329.73592 -329.73592 5.35447e-09 4.073378e-07 5.2553817e-07 -9.1681255e-07 -329.73592 0 892900 -329.73592 -329.73592 -5.1408083e-09 -1.6097866e-09 -1.7793893e-08 3.9812544e-09 -329.73592 0 893000 -329.73592 -329.73592 1.2266728e-09 1.445761e-09 1.5832564e-09 6.5100091e-10 -329.73592 0 893002 -329.73592 -329.73592 1.6531496e-09 1.1182987e-08 3.6148384e-09 -9.8383768e-09 -329.73592 0 Loop time of 1.4593 on 1 procs for 910 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732117115 -329.735917336 -329.735917336 Force two-norm initial, final = 0.979108 1.9097e-11 Force max component initial, final = 0.94528 1.38856e-11 Final line search alpha, max atom move = 1 1.38856e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 85.91 Neigh | 0.034305 | 0.034305 | 0.034305 | 0.0 | 2.35 Comm | 0.03641 | 0.03641 | 0.03641 | 0.0 | 2.50 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.07 Other | | 0.1337 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893002 -329.79798 -329.79798 -297.55934 38.971722 -28.79544 -902.85432 -329.79798 0 893100 -329.8034 -329.8034 3.6314811 -0.32421777 14.105906 -2.8872452 -329.8034 0 893200 -329.80344 -329.80344 0.041671113 1.2534304 0.68080206 -1.8092191 -329.80344 0 893300 -329.80344 -329.80344 -0.52578494 -2.4688463 -0.42358336 1.3150748 -329.80344 0 893400 -329.80344 -329.80344 0.0024153649 -0.0033873806 0.017903356 -0.0072698804 -329.80344 0 893500 -329.80344 -329.80344 0.015878627 0.0077121648 0.021666428 0.018257288 -329.80344 0 893600 -329.80344 -329.80344 7.7501119e-05 7.0702042e-05 0.00014439676 1.7404554e-05 -329.80344 0 893620 -329.80344 -329.80344 6.1374616e-05 6.3004459e-05 7.7049949e-05 4.4069441e-05 -329.80344 0 Loop time of 0.533875 on 1 procs for 618 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797982809 -329.80344122 -329.80344122 Force two-norm initial, final = 1.15927 1.90185e-07 Force max component initial, final = 1.12119 9.56576e-08 Final line search alpha, max atom move = 1 9.56576e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41939 | 0.41939 | 0.41939 | 0.0 | 78.56 Neigh | 0.050555 | 0.050555 | 0.050555 | 0.0 | 9.47 Comm | 0.017072 | 0.017072 | 0.017072 | 0.0 | 3.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.11 Other | | 0.04619 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893620 -329.87463 -329.87463 -349.33777 12.489163 -26.827867 -1033.6746 -329.87463 0 893700 -329.88189 -329.88189 1.2599678 7.8470858 1.5309635 -5.5981459 -329.88189 0 893800 -329.88199 -329.88199 -1.8367141 -1.8051005 0.51823998 -4.2232817 -329.88199 0 893900 -329.88199 -329.88199 0.081472766 0.2674781 -0.08802122 0.064961413 -329.88199 0 894000 -329.88199 -329.88199 -0.0037839458 -0.026047093 -0.035958325 0.050653581 -329.88199 0 894100 -329.88199 -329.88199 0.00014581642 8.8310199e-05 -6.2211778e-05 0.00041135083 -329.88199 0 894200 -329.88199 -329.88199 5.9221739e-08 4.1642269e-08 1.3219516e-07 3.8277851e-09 -329.88199 0 894300 -329.88199 -329.88199 -5.104664e-09 9.1421454e-09 -2.6996775e-08 2.5406372e-09 -329.88199 0 894387 -329.88199 -329.88199 2.4573289e-08 -1.100998e-08 5.7376166e-08 2.7353682e-08 -329.88199 0 Loop time of 0.873111 on 1 procs for 767 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 = -329.874629838 -329.88198918 -329.88198918 Force two-norm initial, final = 1.32602 8.08781e-11 Force max component initial, final = 1.28328 7.12078e-11 Final line search alpha, max atom move = 1 7.12078e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70456 | 0.70456 | 0.70456 | 0.0 | 80.70 Neigh | 0.03393 | 0.03393 | 0.03393 | 0.0 | 3.89 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 2.44 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.08 Other | | 0.1125 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894387 -329.96239 -329.96239 -397.14865 -25.356527 -28.198346 -1137.8911 -329.96239 0 894400 -329.97065 -329.97065 -18.158334 -9.4201085 -2.3582081 -42.696686 -329.97065 0 894500 -329.97164 -329.97164 1.0961868 7.5888051 2.3708861 -6.6711308 -329.97164 0 894600 -329.97167 -329.97167 -0.18014698 -2.4042925 0.67444056 1.189411 -329.97167 0 894700 -329.97167 -329.97167 0.28535838 0.81167142 -0.40207515 0.44647889 -329.97167 0 894800 -329.97167 -329.97167 0.33110363 -0.070452803 0.35281252 0.71095117 -329.97167 0 894900 -329.97167 -329.97167 0.16044469 0.20451884 0.25558905 0.021226191 -329.97167 0 895000 -329.97167 -329.97167 0.20094363 0.2417759 0.047196689 0.3138583 -329.97167 0 895100 -329.97167 -329.97167 -0.081981628 -0.16944492 -0.084025963 0.0075259992 -329.97167 0 895200 -329.97167 -329.97167 3.8052806e-05 0.00011925085 9.5707685e-05 -0.00010080012 -329.97167 0 895300 -329.97167 -329.97167 -1.7467295e-06 3.6561104e-06 -2.2241738e-06 -6.6721252e-06 -329.97167 0 895400 -329.97167 -329.97167 -1.0768806e-09 -1.0128327e-08 2.8532141e-08 -2.1634456e-08 -329.97167 0 895468 -329.97167 -329.97167 2.1380657e-09 7.0452988e-09 -3.3390578e-09 2.7079562e-09 -329.97167 0 Loop time of 0.822413 on 1 procs for 1081 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 = -329.962386048 -329.971666235 -329.971666235 Force two-norm initial, final = 1.46108 1.68984e-11 Force max component initial, final = 1.41218 8.73889e-12 Final line search alpha, max atom move = 1 8.73889e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6784 | 0.6784 | 0.6784 | 0.0 | 82.49 Neigh | 0.041705 | 0.041705 | 0.041705 | 0.0 | 5.07 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 3.18 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.11 Other | | 0.07506 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895468 -330.0604 -330.0604 -427.76221 -59.430879 -23.664703 -1200.191 -330.0604 0 895500 -330.07062 -330.07062 -41.797321 -20.69463 -50.607086 -54.090246 -330.07062 0 895600 -330.07124 -330.07124 16.728497 38.797795 -2.9623957 14.350091 -330.07124 0 895700 -330.07127 -330.07127 -0.3362747 1.4177523 -0.099245972 -2.3273305 -330.07127 0 895800 -330.07127 -330.07127 0.40401219 -0.15051989 1.1753125 0.187244 -330.07127 0 895900 -330.07127 -330.07127 -0.30064165 -0.59841551 -0.9064297 0.60292025 -330.07127 0 896000 -330.07127 -330.07127 0.074146788 0.039276415 0.077562168 0.10560178 -330.07127 0 896100 -330.07127 -330.07127 2.7407602e-05 2.8882537e-05 3.4999937e-05 1.8340331e-05 -330.07127 0 896122 -330.07127 -330.07127 8.69459e-07 -2.0009799e-08 1.0028571e-06 1.6255298e-06 -330.07127 0 Loop time of 0.812606 on 1 procs for 654 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.060401485 -330.071267674 -330.071267674 Force two-norm initial, final = 1.54458 9.03305e-09 Force max component initial, final = 1.48895 2.21739e-09 Final line search alpha, max atom move = 1 2.21739e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63849 | 0.63849 | 0.63849 | 0.0 | 78.57 Neigh | 0.057298 | 0.057298 | 0.057298 | 0.0 | 7.05 Comm | 0.044483 | 0.044483 | 0.044483 | 0.0 | 5.47 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.07155 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896122 -330.16538 -330.16538 -430.7868 -78.262752 -1.9147456 -1212.1829 -330.16538 0 896200 -330.17701 -330.17701 -12.601184 -10.130236 11.737817 -39.411133 -330.17701 0 896300 -330.17714 -330.17714 2.5178508 4.9871626 0.86247594 1.7039137 -330.17714 0 896400 -330.17714 -330.17714 2.5474206 3.2156535 0.78333149 3.6432769 -330.17714 0 896500 -330.17714 -330.17714 0.067281798 -0.8074625 0.22414581 0.78516208 -330.17714 0 896600 -330.17714 -330.17714 0.34184929 0.03335062 0.24544861 0.74674863 -330.17714 0 896700 -330.17714 -330.17714 0.0050288322 0.015571244 0.007200213 -0.007684961 -330.17714 0 896800 -330.17714 -330.17714 0.0023097673 0.0019985175 0.0018488866 0.0030818978 -330.17714 0 896900 -330.17714 -330.17714 9.972024e-06 4.1360861e-05 -2.0726992e-05 9.2822029e-06 -330.17714 0 896981 -330.17714 -330.17714 -7.6440772e-08 -1.0573465e-08 -4.2677423e-08 -1.7607143e-07 -330.17714 0 Loop time of 1.5018 on 1 procs for 859 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165375605 -330.177144712 -330.177144712 Force two-norm initial, final = 1.56359 2.29055e-10 Force max component initial, final = 1.50324 2.184e-10 Final line search alpha, max atom move = 1 2.184e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 80.20 Neigh | 0.094513 | 0.094513 | 0.094513 | 0.0 | 6.29 Comm | 0.072369 | 0.072369 | 0.072369 | 0.0 | 4.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.07 Other | | 0.1293 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896981 -330.27127 -330.27127 -411.06108 -96.22252 34.350501 -1171.3112 -330.27127 0 897000 -330.28227 -330.28227 -128.32565 -41.311487 -160.53123 -183.13424 -330.28227 0 897100 -330.28302 -330.28302 6.5683424 -18.400126 7.7031372 30.402016 -330.28302 0 897200 -330.28305 -330.28305 1.8694085 0.3273624 2.2190086 3.0618547 -330.28305 0 897300 -330.28305 -330.28305 0.34615208 0.39243134 -0.062656572 0.70868148 -330.28305 0 897400 -330.28305 -330.28305 -0.51336272 -0.34700205 -0.38663843 -0.80644767 -330.28305 0 897500 -330.28305 -330.28305 0.0022489449 0.031263144 0.0032265368 -0.027742846 -330.28305 0 897600 -330.28305 -330.28305 0.0089211295 0.0097543816 0.031572541 -0.014563534 -330.28305 0 897700 -330.28305 -330.28305 -0.0011856134 -0.00054843658 -0.0019412189 -0.0010671846 -330.28305 0 897800 -330.28305 -330.28305 -0.0023817446 -0.0031306732 -0.0015230394 -0.0024915212 -330.28305 0 897900 -330.28305 -330.28305 -1.4110978e-06 -1.3977293e-06 -1.4996101e-06 -1.335954e-06 -330.28305 0 898000 -330.28305 -330.28305 -5.304622e-09 1.6712101e-08 -3.966225e-09 -2.8659742e-08 -330.28305 0 898025 -330.28305 -330.28305 -1.175188e-07 -1.384726e-07 -8.8390495e-08 -1.2569331e-07 -330.28305 0 Loop time of 1.29209 on 1 procs for 1044 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 = -330.27127253 -330.283052288 -330.283052288 Force two-norm initial, final = 1.51565 2.56581e-10 Force max component initial, final = 1.45202 1.71563e-10 Final line search alpha, max atom move = 1 1.71563e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 78.98 Neigh | 0.080098 | 0.080098 | 0.080098 | 0.0 | 6.20 Comm | 0.0296 | 0.0296 | 0.0296 | 0.0 | 2.29 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.09 Other | | 0.1606 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898025 -330.3704 -330.3704 -374.87748 -130.88971 74.708558 -1068.4513 -330.3704 0 898100 -330.381 -330.381 -24.262147 -11.546863 -34.172245 -27.067333 -330.381 0 898200 -330.38108 -330.38108 -1.7897464 -3.0632112 -1.4460756 -0.85995253 -330.38108 0 898300 -330.38108 -330.38108 -0.82723786 -1.3694652 -1.148845 0.036596565 -330.38108 0 898400 -330.38108 -330.38108 0.10619375 -0.057740334 0.16067907 0.21564253 -330.38108 0 898500 -330.38108 -330.38108 -0.012557017 -0.0059091854 -0.011658419 -0.020103448 -330.38108 0 898600 -330.38108 -330.38108 0.0037127626 0.0018873105 -0.0040880856 0.013339063 -330.38108 0 898614 -330.38108 -330.38108 0.00073206301 0.0012459961 -0.00049797385 0.0014481668 -330.38108 0 Loop time of 0.941437 on 1 procs for 589 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370398205 -330.381082257 -330.381082257 Force two-norm initial, final = 1.39237 2.85142e-06 Force max component initial, final = 1.32406 1.79519e-06 Final line search alpha, max atom move = 1 1.79519e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70979 | 0.70979 | 0.70979 | 0.0 | 75.39 Neigh | 0.076739 | 0.076739 | 0.076739 | 0.0 | 8.15 Comm | 0.042407 | 0.042407 | 0.042407 | 0.0 | 4.50 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.07 Other | | 0.1117 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 82 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 : 898614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898614 -330.45451 -330.45451 -312.81364 -173.28837 115.14703 -880.29959 -330.45451 0 898700 -330.46261 -330.46261 0.73716924 -14.490834 13.223575 3.4787664 -330.46261 0 898800 -330.46269 -330.46269 -0.92942094 -0.8766665 -1.3093079 -0.60228846 -330.46269 0 898900 -330.46269 -330.46269 0.45465583 0.25109332 0.30185013 0.81102405 -330.46269 0 899000 -330.46269 -330.46269 -0.049966691 -0.059961326 -0.043872281 -0.046066466 -330.46269 0 899100 -330.46269 -330.46269 2.9490144e-05 4.1291889e-05 3.8693019e-05 8.4855247e-06 -330.46269 0 899200 -330.46269 -330.46269 -3.7082718e-07 -7.7242024e-07 -1.2472401e-06 9.0717874e-07 -330.46269 0 899294 -330.46269 -330.46269 -3.0414768e-08 -9.3688233e-08 -7.5422665e-08 7.7866594e-08 -330.46269 0 Loop time of 0.913275 on 1 procs for 680 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454505985 -330.462693341 -330.462693341 Force two-norm initial, final = 1.16754 1.82121e-10 Force max component initial, final = 1.09057 1.16027e-10 Final line search alpha, max atom move = 1 1.16027e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76213 | 0.76213 | 0.76213 | 0.0 | 83.45 Neigh | 0.03909 | 0.03909 | 0.03909 | 0.0 | 4.28 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 2.12 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.08 Other | | 0.09188 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 95 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899294 -330.51601 -330.51601 -208.21307 -194.49636 155.18926 -585.33213 -330.51601 0 899300 -330.51903 -330.51903 339.63098 416.36286 273.07245 329.45763 -330.51903 0 899400 -330.52031 -330.52031 -3.3551978 -16.152829 4.2412391 1.8459966 -330.52031 0 899500 -330.52033 -330.52033 6.4921793 8.7552763 7.5242599 3.1970018 -330.52033 0 899600 -330.52033 -330.52033 1.1675684 0.86089689 0.77174911 1.8700593 -330.52033 0 899700 -330.52033 -330.52033 -0.43591224 -0.35612273 -0.6796297 -0.27198429 -330.52033 0 899776 -330.52033 -330.52033 0.0047876319 0.019702322 -0.033295623 0.027956197 -330.52033 0 Loop time of 0.885153 on 1 procs for 482 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51601244 -330.520331688 -330.520331688 Force two-norm initial, final = 0.819361 6.46378e-05 Force max component initial, final = 0.724956 4.12174e-05 Final line search alpha, max atom move = 1 4.12174e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67045 | 0.67045 | 0.67045 | 0.0 | 75.74 Neigh | 0.095753 | 0.095753 | 0.095753 | 0.0 | 10.82 Comm | 0.029077 | 0.029077 | 0.029077 | 0.0 | 3.28 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Other | | 0.08921 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899776 -330.55036 -330.55036 -83.74894 -189.9693 190.97317 -252.25069 -330.55036 0 899800 -330.55124 -330.55124 -21.5828 -25.361759 -39.684068 0.29742729 -330.55124 0 899900 -330.55135 -330.55135 0.65169707 1.0584105 1.4097937 -0.51311291 -330.55135 0 900000 -330.55135 -330.55135 -2.2120154 -2.5968192 -2.3522569 -1.6869701 -330.55135 0 900100 -330.55135 -330.55135 -0.022352827 -0.019097028 -0.009709004 -0.038252449 -330.55135 0 900200 -330.55135 -330.55135 3.198945e-07 9.7614508e-06 -1.5806559e-05 7.0047919e-06 -330.55135 0 900264 -330.55135 -330.55135 -1.2390353e-08 3.8826986e-07 -6.5263832e-07 2.271974e-07 -330.55135 0 Loop time of 0.807734 on 1 procs for 488 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 = -330.550355388 -330.551352434 -330.551352434 Force two-norm initial, final = 0.468651 2.86882e-09 Force max component initial, final = 0.312361 8.07838e-10 Final line search alpha, max atom move = 1 8.07838e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66487 | 0.66487 | 0.66487 | 0.0 | 82.31 Neigh | 0.063348 | 0.063348 | 0.063348 | 0.0 | 7.84 Comm | 0.013402 | 0.013402 | 0.013402 | 0.0 | 1.66 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.06553 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900264 -330.5586 -330.5586 -13.566336 -208.07101 213.78832 -46.41631 -330.5586 0 900300 -330.55872 -330.55872 -6.3639787 -6.7935881 -5.4993403 -6.7990079 -330.55872 0 900400 -330.55872 -330.55872 0.19697099 -0.5638661 0.50559833 0.64918073 -330.55872 0 900500 -330.55872 -330.55872 -0.10503809 0.69061795 -0.48451663 -0.52121559 -330.55872 0 900600 -330.55872 -330.55872 0.41600166 0.4823695 0.68547457 0.080160915 -330.55872 0 900677 -330.55872 -330.55872 0.00014951798 0.0012873321 0.0034827915 -0.0043215697 -330.55872 0 Loop time of 0.658074 on 1 procs for 413 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558598893 -330.558723856 -330.558723856 Force two-norm initial, final = 0.374628 1.48065e-05 Force max component initial, final = 0.264711 5.35108e-06 Final line search alpha, max atom move = 1 5.35108e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47644 | 0.47644 | 0.47644 | 0.0 | 72.40 Neigh | 0.04243 | 0.04243 | 0.04243 | 0.0 | 6.45 Comm | 0.049317 | 0.049317 | 0.049317 | 0.0 | 7.49 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.07 Other | | 0.08936 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900677 -330.54643 -330.54643 22.167158 -231.14279 221.44011 76.204149 -330.54643 0 900700 -330.5466 -330.5466 -2.6111618 -11.745182 3.7238542 0.1878424 -330.5466 0 900800 -330.54661 -330.54661 -0.18640647 -0.38243196 1.1086649 -1.2854523 -330.54661 0 900900 -330.54661 -330.54661 0.022453169 0.025758373 0.0158505 0.025750633 -330.54661 0 901000 -330.54661 -330.54661 0.0018876326 0.0047286178 -0.0075934613 0.0085277412 -330.54661 0 901100 -330.54661 -330.54661 -7.77018e-05 -9.106057e-05 -6.5726669e-05 -7.6318161e-05 -330.54661 0 901200 -330.54661 -330.54661 2.1884969e-09 6.9197733e-10 9.042409e-09 -3.1688957e-09 -330.54661 0 901300 -330.54661 -330.54661 2.0274733e-08 3.0717009e-08 2.1542004e-08 8.5651857e-09 -330.54661 0 901305 -330.54661 -330.54661 -1.1806896e-08 -1.3361267e-08 -1.179558e-08 -1.0263842e-08 -330.54661 0 Loop time of 0.652642 on 1 procs for 628 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 = -330.54643116 -330.546606601 -330.546606601 Force two-norm initial, final = 0.408774 2.62131e-11 Force max component initial, final = 0.286195 1.65494e-11 Final line search alpha, max atom move = 1 1.65494e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5451 | 0.5451 | 0.5451 | 0.0 | 83.52 Neigh | 0.021313 | 0.021313 | 0.021313 | 0.0 | 3.27 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 2.18 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.07132 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 901305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901305 -330.51994 -330.51994 48.09986 -236.86441 216.18154 164.98245 -330.51994 0 901400 -330.52039 -330.52039 -0.45447679 -0.16888832 -0.93710963 -0.25743241 -330.52039 0 901500 -330.52039 -330.52039 0.059025238 0.062700445 0.063650103 0.050725166 -330.52039 0 901600 -330.52039 -330.52039 -0.0064783406 -0.01453505 -0.0029124658 -0.0019875063 -330.52039 0 901700 -330.52039 -330.52039 0.00020107513 0.00026711277 0.00026849928 6.7613357e-05 -330.52039 0 901758 -330.52039 -330.52039 1.6270728e-06 -2.8665316e-06 4.7522826e-06 2.9954673e-06 -330.52039 0 Loop time of 0.519222 on 1 procs for 453 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519944503 -330.520390745 -330.520390745 Force two-norm initial, final = 0.451694 7.84083e-09 Force max component initial, final = 0.293286 5.88308e-09 Final line search alpha, max atom move = 1 5.88308e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46475 | 0.46475 | 0.46475 | 0.0 | 89.51 Neigh | 0.0079772 | 0.0079772 | 0.0079772 | 0.0 | 1.54 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 2.11 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.03498 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901758 -330.48517 -330.48517 68.261203 -224.02107 202.49509 226.30959 -330.48517 0 901800 -330.48585 -330.48585 0.10306499 0.4829082 0.28366129 -0.45737452 -330.48585 0 901900 -330.48587 -330.48587 0.071385556 -0.0198196 0.10590579 0.12807048 -330.48587 0 902000 -330.48587 -330.48587 0.67933937 1.0557954 0.28043388 0.70178881 -330.48587 0 902100 -330.48587 -330.48587 0.062473068 0.032041878 0.08033392 0.075043407 -330.48587 0 902200 -330.48587 -330.48587 0.0023641953 0.037359326 -0.020805782 -0.0094609579 -330.48587 0 902300 -330.48587 -330.48587 -6.7124025e-07 -6.4560396e-05 3.4840798e-05 2.7705877e-05 -330.48587 0 902400 -330.48587 -330.48587 -6.0192962e-07 2.4014039e-05 5.5113133e-05 -8.0932961e-05 -330.48587 0 902500 -330.48587 -330.48587 1.7870091e-07 3.5146573e-07 2.9920322e-08 1.5471668e-07 -330.48587 0 902550 -330.48587 -330.48587 1.9144613e-08 5.8232145e-08 -9.39178e-09 8.5934752e-09 -330.48587 0 Loop time of 1.11896 on 1 procs for 792 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485167803 -330.485871373 -330.485871373 Force two-norm initial, final = 0.476262 7.55246e-11 Force max component initial, final = 0.28023 7.21335e-11 Final line search alpha, max atom move = 1 7.21335e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97062 | 0.97062 | 0.97062 | 0.0 | 86.74 Neigh | 0.014653 | 0.014653 | 0.014653 | 0.0 | 1.31 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 2.45 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0061243 | 0.0061243 | 0.0061243 | 0.0 | 0.55 Other | | 0.1 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 902550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902550 -330.44764 -330.44764 79.818024 -190.67976 179.12533 251.0085 -330.44764 0 902600 -330.44841 -330.44841 -2.9114062 -2.0976809 -3.8626967 -2.7738411 -330.44841 0 902700 -330.44843 -330.44843 0.036394186 0.10693501 -0.015926223 0.018173769 -330.44843 0 902800 -330.44843 -330.44843 0.001723375 -0.0041699699 0.008789307 0.00055078793 -330.44843 0 902900 -330.44843 -330.44843 0.00049586116 0.0005322059 -3.8639681e-05 0.00099401727 -330.44843 0 902982 -330.44843 -330.44843 2.9760858e-08 -2.1693815e-07 -2.213885e-07 5.2760923e-07 -330.44843 0 Loop time of 0.652732 on 1 procs for 432 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447644834 -330.448433139 -330.448433139 Force two-norm initial, final = 0.460317 3.02471e-09 Force max component initial, final = 0.310832 6.79265e-10 Final line search alpha, max atom move = 1 6.79265e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53757 | 0.53757 | 0.53757 | 0.0 | 82.36 Neigh | 0.02884 | 0.02884 | 0.02884 | 0.0 | 4.42 Comm | 0.040581 | 0.040581 | 0.040581 | 0.0 | 6.22 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.06 Other | | 0.04525 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 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 : 902982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902982 -330.41216 -330.41216 84.199585 -130.54249 146.69108 236.45016 -330.41216 0 903000 -330.41277 -330.41277 2.5007121 5.3511238 0.18615303 1.9648594 -330.41277 0 903100 -330.41283 -330.41283 0.051447133 -0.36192725 0.086535082 0.42973357 -330.41283 0 903200 -330.41283 -330.41283 0.00091610338 -0.015353888 -0.0049407225 0.02304292 -330.41283 0 903300 -330.41283 -330.41283 -0.0036299523 -0.0015295861 -0.0040245798 -0.0053356911 -330.41283 0 903365 -330.41283 -330.41283 8.669925e-08 3.665102e-06 -2.9193602e-06 -4.8564405e-07 -330.41283 0 Loop time of 0.59258 on 1 procs for 383 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412158236 -330.412830291 -330.412830291 Force two-norm initial, final = 0.39267 7.38037e-08 Force max component initial, final = 0.292824 1.78962e-08 Final line search alpha, max atom move = 1 1.78962e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4936 | 0.4936 | 0.4936 | 0.0 | 83.30 Neigh | 0.041135 | 0.041135 | 0.041135 | 0.0 | 6.94 Comm | 0.0099044 | 0.0099044 | 0.0099044 | 0.0 | 1.67 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.07 Other | | 0.04744 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 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 : 903365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903365 -330.38276 -330.38276 83.494402 -48.123308 108.19111 190.4154 -330.38276 0 903400 -330.38319 -330.38319 9.8318268 17.953247 7.4821078 4.0601251 -330.38319 0 903500 -330.38321 -330.38321 0.032542596 -0.62552443 0.060671697 0.66248052 -330.38321 0 903600 -330.38321 -330.38321 -0.38053417 -0.54433724 -0.28278533 -0.31447994 -330.38321 0 903700 -330.38321 -330.38321 -0.45827829 -0.33981826 -0.18491325 -0.85010336 -330.38321 0 903758 -330.38321 -330.38321 -0.054788634 -0.07027323 -0.0089842023 -0.085108471 -330.38321 0 Loop time of 0.302722 on 1 procs for 393 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 = -330.382764823 -330.383208873 -330.383208873 Force two-norm initial, final = 0.289011 0.000141286 Force max component initial, final = 0.235831 0.000105404 Final line search alpha, max atom move = 1 0.000105404 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25203 | 0.25203 | 0.25203 | 0.0 | 83.25 Neigh | 0.012768 | 0.012768 | 0.012768 | 0.0 | 4.22 Comm | 0.0094368 | 0.0094368 | 0.0094368 | 0.0 | 3.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.04 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.12 Other | | 0.028 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 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 : 903758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903758 -330.36263 -330.36263 64.438875 13.559784 63.747698 116.00914 -330.36263 0 903800 -330.36282 -330.36282 -0.74158699 0.38078234 -0.88654442 -1.7189989 -330.36282 0 903900 -330.36283 -330.36283 -0.23261006 -0.71353128 -0.51488471 0.53058583 -330.36283 0 904000 -330.36283 -330.36283 -0.0012777214 0.0028579889 0.0097517426 -0.016442896 -330.36283 0 904069 -330.36283 -330.36283 0.065572266 0.03309544 0.12778157 0.035839787 -330.36283 0 Loop time of 0.420573 on 1 procs for 311 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36263474 -330.362827549 -330.362827549 Force two-norm initial, final = 0.17333 0.000170305 Force max component initial, final = 0.143689 0.00015828 Final line search alpha, max atom move = 1 0.00015828 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3727 | 0.3727 | 0.3727 | 0.0 | 88.62 Neigh | 0.0088897 | 0.0088897 | 0.0088897 | 0.0 | 2.11 Comm | 0.007184 | 0.007184 | 0.007184 | 0.0 | 1.71 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.07 Other | | 0.03144 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 26 Dangerous builds = 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 : 904069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904069 -330.35347 -330.35347 14.03409 12.053427 13.18262 16.866222 -330.35347 0 904100 -330.35349 -330.35349 2.2733604 4.0433374 2.4806238 0.29611987 -330.35349 0 904200 -330.35349 -330.35349 0.21784061 -0.086068582 0.46917003 0.27042038 -330.35349 0 904300 -330.35349 -330.35349 0.088251697 0.16858259 0.15981763 -0.063645125 -330.35349 0 904400 -330.35349 -330.35349 0.034900264 0.07038789 -0.013101992 0.047414894 -330.35349 0 904409 -330.35349 -330.35349 -0.0094218304 -0.019259744 -0.012335832 0.0033300845 -330.35349 0 Loop time of 0.491846 on 1 procs for 340 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353467702 -330.353492925 -330.353492925 Force two-norm initial, final = 0.0365672 3.37959e-05 Force max component initial, final = 0.0208918 2.38566e-05 Final line search alpha, max atom move = 1 2.38566e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40838 | 0.40838 | 0.40838 | 0.0 | 83.03 Neigh | 0.016311 | 0.016311 | 0.016311 | 0.0 | 3.32 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 3.56 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.06 Other | | 0.04929 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904409 -330.35565 -330.35565 -52.706319 -26.675763 -39.804709 -91.638484 -330.35565 0 904500 -330.35571 -330.35571 -3.04086 -3.7976439 -5.412655 0.087718989 -330.35571 0 904600 -330.35571 -330.35571 0.7231709 0.49649837 0.68050327 0.99251108 -330.35571 0 904700 -330.35571 -330.35571 0.00065493964 0.010025475 -0.099059667 0.090999011 -330.35571 0 904800 -330.35571 -330.35571 0.012823192 0.018488629 0.029960875 -0.009979929 -330.35571 0 904900 -330.35571 -330.35571 0.0094250958 0.0091102092 0.015406039 0.0037590397 -330.35571 0 Loop time of 0.738845 on 1 procs for 491 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35564993 -330.355713829 -330.355713829 Force two-norm initial, final = 0.130564 2.28592e-05 Force max component initial, final = 0.113512 1.90822e-05 Final line search alpha, max atom move = 1 1.90822e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62312 | 0.62312 | 0.62312 | 0.0 | 84.34 Neigh | 0.01381 | 0.01381 | 0.01381 | 0.0 | 1.87 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 3.19 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.07783 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904900 -330.36886 -330.36886 -103.37789 -32.74346 -88.506173 -188.88405 -330.36886 0 905000 -330.36917 -330.36917 1.5770375 -3.3877579 6.6386988 1.4801717 -330.36917 0 905100 -330.36917 -330.36917 -0.23380053 -0.36963205 -0.26797697 -0.063792574 -330.36917 0 905200 -330.36917 -330.36917 -0.089920965 -0.11467746 -0.074224724 -0.080860716 -330.36917 0 905300 -330.36917 -330.36917 -0.0039284551 -0.0054347633 -0.016546088 0.010195486 -330.36917 0 905393 -330.36917 -330.36917 0.00048259994 0.00075020467 0.00088793778 -0.00019034262 -330.36917 0 Loop time of 0.573063 on 1 procs for 493 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368862617 -330.369167209 -330.369167209 Force two-norm initial, final = 0.267911 1.80663e-06 Force max component initial, final = 0.233958 1.09971e-06 Final line search alpha, max atom move = 1 1.09971e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43388 | 0.43388 | 0.43388 | 0.0 | 75.71 Neigh | 0.029779 | 0.029779 | 0.029779 | 0.0 | 5.20 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 5.65 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.07644 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905393 -330.3917 -330.3917 -124.60762 21.580566 -130.41779 -264.98563 -330.3917 0 905400 -330.39213 -330.39213 53.1922 104.39045 -13.920271 69.106415 -330.39213 0 905500 -330.39232 -330.39232 11.992175 22.7402 9.2761942 3.9601298 -330.39232 0 905600 -330.39233 -330.39233 -0.27078935 -0.55953529 0.23039126 -0.48322401 -330.39233 0 905700 -330.39233 -330.39233 0.40150478 0.24472665 0.85004972 0.10973796 -330.39233 0 905800 -330.39233 -330.39233 -0.13058754 -0.16951744 -0.073879525 -0.14836566 -330.39233 0 905839 -330.39233 -330.39233 0.011496254 0.014866229 0.0087260245 0.010896509 -330.39233 0 Loop time of 0.632433 on 1 procs for 446 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 = -330.391701768 -330.392332926 -330.392332926 Force two-norm initial, final = 0.376099 2.63543e-05 Force max component initial, final = 0.328187 1.84083e-05 Final line search alpha, max atom move = 1 1.84083e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51414 | 0.51414 | 0.51414 | 0.0 | 81.30 Neigh | 0.049999 | 0.049999 | 0.049999 | 0.0 | 7.91 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 2.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.08 Other | | 0.05459 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905839 -330.42145 -330.42145 -131.16573 96.196686 -167.53252 -322.16137 -330.42145 0 905900 -330.42238 -330.42238 -11.008767 -10.282584 -0.63712018 -22.106598 -330.42238 0 906000 -330.42241 -330.42241 -2.2543134 -2.5372952 -2.800083 -1.425562 -330.42241 0 906100 -330.42241 -330.42241 2.1984401 3.4380302 1.4849931 1.6722969 -330.42241 0 906200 -330.42241 -330.42241 0.48735796 -0.81809901 1.4907258 0.78944707 -330.42241 0 906300 -330.42241 -330.42241 -0.035826953 -0.05579976 -0.0032273065 -0.048453793 -330.42241 0 Loop time of 0.642598 on 1 procs for 461 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421452316 -330.422414357 -330.422414357 Force two-norm initial, final = 0.475833 9.89314e-05 Force max component initial, final = 0.398951 6.90788e-05 Final line search alpha, max atom move = 1 6.90788e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49729 | 0.49729 | 0.49729 | 0.0 | 77.39 Neigh | 0.02664 | 0.02664 | 0.02664 | 0.0 | 4.15 Comm | 0.013176 | 0.013176 | 0.013176 | 0.0 | 2.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.08 Other | | 0.1049 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906300 -330.45466 -330.45466 -136.01667 150.32175 -201.17595 -357.19581 -330.45466 0 906400 -330.45586 -330.45586 -1.4022257 4.3964308 -1.0831897 -7.5199181 -330.45586 0 906500 -330.45587 -330.45587 0.85801651 0.82752488 0.61903627 1.1274884 -330.45587 0 906600 -330.45587 -330.45587 -0.1829056 -0.17782881 -0.27736418 -0.093523818 -330.45587 0 906700 -330.45587 -330.45587 0.30237667 0.2401494 0.28502171 0.3819589 -330.45587 0 906800 -330.45587 -330.45587 0.028006089 0.013328174 0.040876959 0.029813135 -330.45587 0 906900 -330.45587 -330.45587 0.0078587542 0.025140273 -0.019489288 0.017925277 -330.45587 0 907000 -330.45587 -330.45587 0.0011435352 -0.0079072784 -0.0093588439 0.020696728 -330.45587 0 907100 -330.45587 -330.45587 -1.2473496e-06 -4.2674875e-06 -4.1798645e-06 4.7053034e-06 -330.45587 0 907192 -330.45587 -330.45587 -6.1509687e-08 -7.7028028e-08 -9.4467264e-08 -1.303377e-08 -330.45587 0 Loop time of 1.45187 on 1 procs for 892 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454658705 -330.455865855 -330.455865855 Force two-norm initial, final = 0.551376 1.58058e-10 Force max component initial, final = 0.442279 1.16967e-10 Final line search alpha, max atom move = 1 1.16967e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 81.66 Neigh | 0.053908 | 0.053908 | 0.053908 | 0.0 | 3.71 Comm | 0.052369 | 0.052369 | 0.052369 | 0.0 | 3.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.159 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907192 -330.48716 -330.48716 -130.68098 185.27022 -228.28874 -349.02441 -330.48716 0 907200 -330.48794 -330.48794 -137.01312 -167.09522 -108.17237 -135.77178 -330.48794 0 907300 -330.48833 -330.48833 -5.5579836 -0.34030479 0.2122026 -16.545849 -330.48833 0 907400 -330.48834 -330.48834 -0.58081942 -3.0622893 0.53843638 0.78139465 -330.48834 0 907500 -330.48834 -330.48834 0.59579693 0.73621463 1.4330111 -0.38183494 -330.48834 0 907600 -330.48834 -330.48834 -9.2528766e-05 0.012507285 -0.0058388704 -0.0069460005 -330.48834 0 907700 -330.48834 -330.48834 0.067915541 0.11021199 0.032586493 0.060948134 -330.48834 0 907800 -330.48834 -330.48834 0.00086631371 -0.013811446 0.0084746653 0.0079357219 -330.48834 0 907900 -330.48834 -330.48834 2.4564966e-05 -0.0027379361 -0.0022135286 0.0050251597 -330.48834 0 908000 -330.48834 -330.48834 -2.5846236e-07 1.8939457e-06 -9.9669404e-07 -1.6726388e-06 -330.48834 0 908039 -330.48834 -330.48834 3.4819469e-08 3.1485428e-08 3.4266192e-08 3.8706786e-08 -330.48834 0 Loop time of 1.00791 on 1 procs for 847 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 = -330.487156857 -330.488339397 -330.488339397 Force two-norm initial, final = 0.574336 8.22636e-11 Force max component initial, final = 0.432101 4.79273e-11 Final line search alpha, max atom move = 1 4.79273e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83863 | 0.83863 | 0.83863 | 0.0 | 83.21 Neigh | 0.061903 | 0.061903 | 0.061903 | 0.0 | 6.14 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 2.26 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.08359 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908039 -330.51339 -330.51339 -101.67006 213.40073 -244.68827 -273.72265 -330.51339 0 908100 -330.51414 -330.51414 4.7734118 4.0495531 5.4599312 4.8107511 -330.51414 0 908200 -330.51417 -330.51417 -2.5254539 1.0358703 -6.1413336 -2.4708983 -330.51417 0 908300 -330.51417 -330.51417 -0.33412189 -0.63995697 0.19572391 -0.55813261 -330.51417 0 908400 -330.51417 -330.51417 -0.0054062115 0.90595308 -1.266329 0.34415726 -330.51417 0 908500 -330.51417 -330.51417 0.12113276 0.13559108 0.0054447272 0.22236249 -330.51417 0 908600 -330.51417 -330.51417 0.034453981 0.013581806 0.050688075 0.039092061 -330.51417 0 908700 -330.51417 -330.51417 4.3471514e-05 0.00017031129 0.00013769318 -0.00017758993 -330.51417 0 908800 -330.51417 -330.51417 -3.8493625e-08 -1.9601895e-08 -8.6901569e-08 -8.9774098e-09 -330.51417 0 908900 -330.51417 -330.51417 8.5983928e-08 1.7691005e-07 1.1273986e-08 6.9767745e-08 -330.51417 0 909000 -330.51417 -330.51417 -2.8001605e-09 -1.770322e-09 -5.3918463e-10 -6.0909749e-09 -330.51417 0 909020 -330.51417 -330.51417 1.3764465e-09 2.0744063e-09 -2.8341433e-09 4.8890765e-09 -330.51417 0 Loop time of 1.05056 on 1 procs for 981 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513385595 -330.514167904 -330.514167904 Force two-norm initial, final = 0.531792 7.61409e-12 Force max component initial, final = 0.338829 6.05274e-12 Final line search alpha, max atom move = 1 6.05274e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87116 | 0.87116 | 0.87116 | 0.0 | 82.92 Neigh | 0.024709 | 0.024709 | 0.024709 | 0.0 | 2.35 Comm | 0.025524 | 0.025524 | 0.025524 | 0.0 | 2.43 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.10 Other | | 0.1278 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 909020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909020 -330.52631 -330.52631 -46.912142 235.88815 -248.84107 -127.78351 -330.52631 0 909100 -330.52659 -330.52659 -1.0904703 -3.2241868 -2.6369081 2.589684 -330.52659 0 909200 -330.52659 -330.52659 -1.1208239 -1.4381002 -0.68580842 -1.2385631 -330.52659 0 909300 -330.52659 -330.52659 0.30724944 0.14758743 0.55230678 0.22185411 -330.52659 0 909400 -330.52659 -330.52659 -0.20139409 0.0073462039 -0.56427734 -0.04725112 -330.52659 0 909500 -330.52659 -330.52659 0.015370853 0.010870286 0.013041386 0.022200885 -330.52659 0 909600 -330.52659 -330.52659 -8.4475555e-06 -0.00062958987 0.0002169544 0.00038729281 -330.52659 0 909700 -330.52659 -330.52659 -3.3490014e-05 -3.3555573e-05 -5.8752034e-05 -8.1624338e-06 -330.52659 0 909715 -330.52659 -330.52659 -3.56993e-06 -2.3290265e-06 -3.9988281e-06 -4.3819354e-06 -330.52659 0 Loop time of 1.0231 on 1 procs for 695 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526313947 -330.526594636 -330.526594636 Force two-norm initial, final = 0.454728 1.24927e-08 Force max component initial, final = 0.307997 5.42396e-09 Final line search alpha, max atom move = 1 5.42396e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82639 | 0.82639 | 0.82639 | 0.0 | 80.77 Neigh | 0.017845 | 0.017845 | 0.017845 | 0.0 | 1.74 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 2.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.1477 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909715 -330.519 -330.519 31.424199 248.63681 -238.6419 84.277684 -330.519 0 909800 -330.51922 -330.51922 0.54627161 0.26229825 0.56602557 0.81049101 -330.51922 0 909900 -330.51922 -330.51922 -0.61473175 -1.4314299 -0.15441734 -0.25834805 -330.51922 0 910000 -330.51922 -330.51922 -0.16868691 0.11555036 -0.72642587 0.10481477 -330.51922 0 910100 -330.51922 -330.51922 -0.27816037 0.23653222 -0.47184586 -0.59916746 -330.51922 0 910200 -330.51922 -330.51922 -0.13628976 -0.025069154 -0.22386306 -0.15993705 -330.51922 0 910300 -330.51922 -330.51922 -0.074253147 0.04424012 -0.072849684 -0.19414988 -330.51922 0 910400 -330.51922 -330.51922 -0.11955539 0.0090970104 -0.10279437 -0.26496883 -330.51922 0 910500 -330.51922 -330.51922 0.0080505732 0.0082766321 0.018316539 -0.0024414512 -330.51922 0 910600 -330.51922 -330.51922 -0.00013054106 -0.00015530716 -0.00015501365 -8.1302381e-05 -330.51922 0 910700 -330.51922 -330.51922 5.1912332e-06 1.6233709e-05 6.567976e-06 -7.2279851e-06 -330.51922 0 910800 -330.51922 -330.51922 -1.9198481e-06 -8.5207728e-07 -2.6516937e-06 -2.2557733e-06 -330.51922 0 910865 -330.51922 -330.51922 -1.6549262e-08 -4.2376326e-09 -1.4634146e-08 -3.0776008e-08 -330.51922 0 Loop time of 1.50123 on 1 procs for 1150 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 = -330.518999511 -330.519220367 -330.519220367 Force two-norm initial, final = 0.440525 4.32813e-11 Force max component initial, final = 0.307729 3.8089e-11 Final line search alpha, max atom move = 1 3.8089e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3348 | 1.3348 | 1.3348 | 0.0 | 88.91 Neigh | 0.020559 | 0.020559 | 0.020559 | 0.0 | 1.37 Comm | 0.037264 | 0.037264 | 0.037264 | 0.0 | 2.48 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.08 Other | | 0.1072 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 28 Dangerous builds = 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 : 910865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910865 -330.48481 -330.48481 204.94063 312.6217 -212.70584 514.90602 -330.48481 0 910900 -330.48703 -330.48703 -2.4174038 -3.5531033 1.9728813 -5.6719893 -330.48703 0 911000 -330.4872 -330.4872 1.2385657 -0.18494792 0.88698764 3.0136573 -330.4872 0 911100 -330.48721 -330.48721 -0.41248357 -0.31842748 -0.12855052 -0.79047271 -330.48721 0 911200 -330.48721 -330.48721 -0.23265694 0.0059277795 -0.22153931 -0.48235929 -330.48721 0 911300 -330.48721 -330.48721 -0.036926162 0.14444446 -0.02836175 -0.2268612 -330.48721 0 911400 -330.48721 -330.48721 -0.0080853632 0.00033334616 -0.00034917421 -0.024240261 -330.48721 0 911485 -330.48721 -330.48721 0.0021785206 0.0013078838 0.0022668443 0.0029608337 -330.48721 0 Loop time of 0.744712 on 1 procs for 620 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 = -330.484809859 -330.487209609 -330.487209609 Force two-norm initial, final = 0.81131 5.42498e-06 Force max component initial, final = 0.6373 3.66398e-06 Final line search alpha, max atom move = 1 3.66398e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60022 | 0.60022 | 0.60022 | 0.0 | 80.60 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 3.08 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 5.12 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.08 Other | | 0.08271 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911485 -330.42064 -330.42064 412.55183 364.65872 -172.256 1045.2528 -330.42064 0 911500 -330.42746 -330.42746 11.534904 -47.781088 13.663315 68.722484 -330.42746 0 911600 -330.42859 -330.42859 3.9214503 2.1558547 4.5918592 5.016637 -330.42859 0 911700 -330.42863 -330.42863 -1.868717 -1.3644578 1.1534769 -5.3951702 -330.42863 0 911800 -330.42863 -330.42863 -0.022491492 -0.096066861 0.0054792269 0.023113159 -330.42863 0 911900 -330.42863 -330.42863 0.13727455 0.090589617 0.19294645 0.12828759 -330.42863 0 912000 -330.42863 -330.42863 -3.0182334e-05 -0.00015016648 0.0002304217 -0.00017080222 -330.42863 0 912091 -330.42863 -330.42863 5.7436611e-07 -1.6733416e-06 -1.3214308e-06 4.7178707e-06 -330.42863 0 Loop time of 0.641579 on 1 procs for 606 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 = -330.420641014 -330.428634279 -330.428634279 Force two-norm initial, final = 1.43306 6.45493e-09 Force max component initial, final = 1.29392 5.83847e-09 Final line search alpha, max atom move = 1 5.83847e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50439 | 0.50439 | 0.50439 | 0.0 | 78.62 Neigh | 0.047817 | 0.047817 | 0.047817 | 0.0 | 7.45 Comm | 0.028826 | 0.028826 | 0.028826 | 0.0 | 4.49 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.09 Other | | 0.05982 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912091 -330.33606 -330.33606 507.19022 307.45982 -125.33471 1339.4455 -330.33606 0 912100 -330.34515 -330.34515 -363.6025 80.738529 -798.50581 -373.04021 -330.34515 0 912200 -330.34833 -330.34833 13.807618 22.476865 15.512476 3.4335147 -330.34833 0 912300 -330.34834 -330.34834 1.4769439 1.2071216 3.4849583 -0.26124835 -330.34834 0 912400 -330.34834 -330.34834 3.3842357 6.2183194 1.9250654 2.0093225 -330.34834 0 912500 -330.34834 -330.34834 0.029036924 0.095274775 -0.37470524 0.36654124 -330.34834 0 912600 -330.34834 -330.34834 -0.001769352 -0.0085564498 0.019954387 -0.016705993 -330.34834 0 912700 -330.34834 -330.34834 0.0025098956 0.0014437643 0.0024599331 0.0036259892 -330.34834 0 912800 -330.34834 -330.34834 0.00043329153 0.0024518768 -0.0027040074 0.0015520052 -330.34834 0 912900 -330.34834 -330.34834 1.6733537e-09 -7.0376017e-09 1.4349372e-08 -2.2917091e-09 -330.34834 0 913000 -330.34834 -330.34834 2.0363245e-09 3.1351539e-09 2.9715984e-09 2.2211098e-12 -330.34834 0 Loop time of 1.04225 on 1 procs for 909 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336062094 -330.348339202 -330.348339202 Force two-norm initial, final = 1.77065 9.53862e-12 Force max component initial, final = 1.65858 3.8839e-12 Final line search alpha, max atom move = 1 3.8839e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84254 | 0.84254 | 0.84254 | 0.0 | 80.84 Neigh | 0.055499 | 0.055499 | 0.055499 | 0.0 | 5.32 Comm | 0.046652 | 0.046652 | 0.046652 | 0.0 | 4.48 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.08 Other | | 0.09655 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913000 -330.23976 -330.23976 536.36933 217.10558 -80.271982 1472.2744 -330.23976 0 913100 -330.25399 -330.25399 -5.3482412 -11.011631 -9.2594705 4.2263781 -330.25399 0 913200 -330.25407 -330.25407 3.1748421 1.2453778 4.8603055 3.4188431 -330.25407 0 913300 -330.25407 -330.25407 1.1211354 2.8489949 2.3692629 -1.8548516 -330.25407 0 913400 -330.25407 -330.25407 -0.37464359 -1.2076143 0.33350741 -0.24982391 -330.25407 0 913500 -330.25407 -330.25407 0.016325568 0.0623119 0.25835011 -0.2716853 -330.25407 0 913600 -330.25407 -330.25407 0.0086834236 0.0091175396 0.0072424829 0.0096902482 -330.25407 0 913675 -330.25407 -330.25407 -7.6601727e-06 -2.1182187e-05 -1.1275171e-05 9.47684e-06 -330.25407 0 Loop time of 0.966133 on 1 procs for 675 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239763446 -330.254072274 -330.254072274 Force two-norm initial, final = 1.91562 5.94622e-08 Force max component initial, final = 1.82369 2.62534e-08 Final line search alpha, max atom move = 1 2.62534e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78473 | 0.78473 | 0.78473 | 0.0 | 81.22 Neigh | 0.087175 | 0.087175 | 0.087175 | 0.0 | 9.02 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 3.48 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.07 Other | | 0.0598 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913675 -330.13884 -330.13884 541.96785 143.70031 -36.984355 1519.1876 -330.13884 0 913700 -330.1528 -330.1528 -33.583777 -143.87818 6.2833254 36.843523 -330.1528 0 913800 -330.15357 -330.15357 -14.545661 -21.284079 -17.77316 -4.5797454 -330.15357 0 913900 -330.15358 -330.15358 -3.4071747 -4.7417215 -2.8968424 -2.5829601 -330.15358 0 914000 -330.15358 -330.15358 -1.5837884 -1.4305378 -1.1365346 -2.1842928 -330.15358 0 914100 -330.15358 -330.15358 -0.12926433 -0.15180949 -0.078535093 -0.1574484 -330.15358 0 914200 -330.15358 -330.15358 -0.72792014 -0.82941811 -0.74775249 -0.6065898 -330.15358 0 914300 -330.15358 -330.15358 -0.15714644 -0.19529998 -0.22114438 -0.054994959 -330.15358 0 914400 -330.15358 -330.15358 -0.18598425 -0.029312884 0.066769967 -0.59540983 -330.15358 0 914500 -330.15358 -330.15358 0.0014762818 -0.0047571124 0.004893169 0.0042927889 -330.15358 0 914503 -330.15358 -330.15358 0.0001578772 -9.1151253e-05 -0.0040967691 0.004661552 -330.15358 0 Loop time of 1.14729 on 1 procs for 828 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138837615 -330.153582667 -330.153582667 Force two-norm initial, final = 1.96296 8.02172e-06 Force max component initial, final = 1.88251 5.77464e-06 Final line search alpha, max atom move = 1 5.77464e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97271 | 0.97271 | 0.97271 | 0.0 | 84.78 Neigh | 0.059247 | 0.059247 | 0.059247 | 0.0 | 5.16 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 1.95 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.08 Other | | 0.09194 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 162 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914503 -330.03986 -330.03986 537.94676 101.45437 2.4717401 1509.9142 -330.03986 0 914600 -330.05388 -330.05388 10.171558 14.586691 -1.6214534 17.549438 -330.05388 0 914700 -330.05392 -330.05392 -0.71821683 2.2762052 -2.9877154 -1.4431403 -330.05392 0 914800 -330.05392 -330.05392 0.64382176 -0.58111495 0.68315493 1.8294253 -330.05392 0 914900 -330.05392 -330.05392 0.08701964 0.1327681 -0.094959343 0.22325017 -330.05392 0 915000 -330.05392 -330.05392 0.22636257 0.18274893 0.091103898 0.40523488 -330.05392 0 915100 -330.05392 -330.05392 0.070504736 0.0061185089 0.15059396 0.054801733 -330.05392 0 915200 -330.05392 -330.05392 0.042228636 0.07612252 0.047894987 0.0026684017 -330.05392 0 915300 -330.05392 -330.05392 8.2505327e-05 0.00025611731 -0.00012175111 0.00011314978 -330.05392 0 915400 -330.05392 -330.05392 2.9820339e-08 -1.5178537e-07 -3.6274012e-07 6.0398651e-07 -330.05392 0 915474 -330.05392 -330.05392 -2.8152766e-09 -8.7933189e-09 3.035353e-09 -2.6878638e-09 -330.05392 0 Loop time of 1.52571 on 1 procs for 971 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.039860452 -330.053924513 -330.053924513 Force two-norm initial, final = 1.94545 1.78837e-11 Force max component initial, final = 1.87175 1.09074e-11 Final line search alpha, max atom move = 1 1.09074e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 80.85 Neigh | 0.083348 | 0.083348 | 0.083348 | 0.0 | 5.46 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 2.36 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.07 Other | | 0.1716 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915474 -329.94798 -329.94798 514.25055 69.709501 27.659514 1445.3826 -329.94798 0 915500 -329.95964 -329.95964 -29.118584 -34.186089 24.582806 -77.752469 -329.95964 0 915600 -329.96042 -329.96042 -8.3301165 -1.548773 -13.607955 -9.8336213 -329.96042 0 915700 -329.96044 -329.96044 0.41674643 0.46518014 0.40016165 0.38489749 -329.96044 0 915800 -329.96044 -329.96044 0.23880554 0.67135647 0.035954333 0.0091058281 -329.96044 0 915900 -329.96045 -329.96045 -0.022527386 -0.23170155 -0.0091295127 0.17324891 -329.96045 0 916000 -329.96045 -329.96045 -0.013075107 -0.0096720584 -0.017910515 -0.011642747 -329.96045 0 916100 -329.96045 -329.96045 -0.0066124048 -0.0030306462 -0.009435954 -0.0073706143 -329.96045 0 916200 -329.96045 -329.96045 -1.4191023e-05 -0.00017876439 0.0003543933 -0.00021820197 -329.96045 0 916300 -329.96045 -329.96045 -1.3732308e-09 -5.6397449e-08 -4.8763393e-09 5.7154096e-08 -329.96045 0 916335 -329.96045 -329.96045 -4.6781798e-09 -5.8700059e-09 8.9083392e-10 -9.0553676e-09 -329.96045 0 Loop time of 0.675675 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.947982942 -329.960445143 -329.960445143 Force two-norm initial, final = 1.85956 1.91335e-11 Force max component initial, final = 1.79248 1.12279e-11 Final line search alpha, max atom move = 1 1.12279e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55212 | 0.55212 | 0.55212 | 0.0 | 81.71 Neigh | 0.037053 | 0.037053 | 0.037053 | 0.0 | 5.48 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 3.21 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.0638 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916335 -329.8656 -329.8656 462.51079 25.893153 32.953361 1328.6858 -329.8656 0 916400 -329.87569 -329.87569 8.1269888 8.6066543 7.0466041 8.7277081 -329.87569 0 916500 -329.87584 -329.87584 0.43293089 0.5858083 0.88663551 -0.17365114 -329.87584 0 916600 -329.87584 -329.87584 0.25661845 0.55404801 -0.54291845 0.75872578 -329.87584 0 916700 -329.87584 -329.87584 2.0034755 1.0774646 2.8642374 2.0687245 -329.87584 0 916800 -329.87584 -329.87584 0.053888287 0.074246621 0.054769863 0.032648376 -329.87584 0 916900 -329.87584 -329.87584 0.0088331385 0.041317121 0.0015811558 -0.016398861 -329.87584 0 916966 -329.87584 -329.87584 0.0035749223 0.0040179007 0.011269093 -0.0045622272 -329.87584 0 Loop time of 0.541305 on 1 procs for 631 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865596392 -329.875841972 -329.875841972 Force two-norm initial, final = 1.70723 1.66424e-05 Force max component initial, final = 1.64842 1.39857e-05 Final line search alpha, max atom move = 1 1.39857e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45027 | 0.45027 | 0.45027 | 0.0 | 83.18 Neigh | 0.034746 | 0.034746 | 0.034746 | 0.0 | 6.42 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 2.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.10 Other | | 0.04047 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916966 -329.87922 -329.87922 -18.279603 -6.9985827 7.1899751 -55.0302 -329.87922 0 917000 -329.87924 -329.87924 2.5147497 1.5016524 1.3946788 4.6479181 -329.87924 0 917100 -329.87924 -329.87924 0.032808456 -0.25180266 0.19699059 0.15323744 -329.87924 0 917148 -329.87924 -329.87924 0.022409207 0.016658816 0.013155629 0.037413175 -329.87924 0 Loop time of 0.182988 on 1 procs for 182 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879223421 -329.879241118 -329.879241118 Force two-norm initial, final = 0.0714615 6.01952e-05 Force max component initial, final = 0.0682979 4.64338e-05 Final line search alpha, max atom move = 1 4.64338e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14841 | 0.14841 | 0.14841 | 0.0 | 81.10 Neigh | 0.01721 | 0.01721 | 0.01721 | 0.0 | 9.40 Comm | 0.0042689 | 0.0042689 | 0.0042689 | 0.0 | 2.33 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.03 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.09 Other | | 0.0129 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 917148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917148 -329.79624 -329.79624 397.60741 -19.412812 32.490983 1179.7441 -329.79624 0 917200 -329.80397 -329.80397 -6.9371203 -19.321919 9.3715751 -10.861017 -329.80397 0 917300 -329.80417 -329.80417 0.67825055 0.79661507 0.75777094 0.48036566 -329.80417 0 917400 -329.80417 -329.80417 0.042104145 0.37482979 -0.95351587 0.70499851 -329.80417 0 917500 -329.80417 -329.80417 0.0016991593 -0.015428004 0.0062205597 0.014304923 -329.80417 0 917600 -329.80417 -329.80417 5.9985552e-05 4.3527569e-05 -2.3973568e-05 0.00016040265 -329.80417 0 917695 -329.80417 -329.80417 -4.9413508e-08 -5.2242825e-07 -4.462833e-07 8.2047103e-07 -329.80417 0 Loop time of 0.444132 on 1 procs for 547 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 = -329.796239233 -329.804173427 -329.804173427 Force two-norm initial, final = 1.51533 3.46993e-09 Force max component initial, final = 1.46416 1.27209e-09 Final line search alpha, max atom move = 1 1.27209e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36624 | 0.36624 | 0.36624 | 0.0 | 82.46 Neigh | 0.024455 | 0.024455 | 0.024455 | 0.0 | 5.51 Comm | 0.013568 | 0.013568 | 0.013568 | 0.0 | 3.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.12 Other | | 0.03926 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 917695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917695 -329.73283 -329.73283 333.26692 -49.050897 30.498542 1018.3531 -329.73283 0 917700 -329.73674 -329.73674 -141.72027 -98.559898 -363.04535 36.444447 -329.73674 0 917800 -329.73866 -329.73866 -33.284461 -47.347791 -17.981658 -34.523934 -329.73866 0 917900 -329.73867 -329.73867 -0.545814 -0.81970693 -0.11241453 -0.70532056 -329.73867 0 918000 -329.73867 -329.73867 -0.095266626 1.1818398 -1.7706981 0.30305847 -329.73867 0 918053 -329.73867 -329.73867 -0.02725797 -0.069937885 0.036353687 -0.048189711 -329.73867 0 Loop time of 0.637517 on 1 procs for 358 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732831689 -329.738674904 -329.738674904 Force two-norm initial, final = 1.30906 0.000131251 Force max component initial, final = 1.26426 8.68633e-05 Final line search alpha, max atom move = 1 8.68633e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46238 | 0.46238 | 0.46238 | 0.0 | 72.53 Neigh | 0.064165 | 0.064165 | 0.064165 | 0.0 | 10.06 Comm | 0.06235 | 0.06235 | 0.06235 | 0.0 | 9.78 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.05 Other | | 0.04819 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918053 -329.67875 -329.67875 274.50749 -59.420888 31.57281 851.37056 -329.67875 0 918100 -329.6827 -329.6827 -26.833238 -42.586788 -12.576064 -25.336862 -329.6827 0 918200 -329.68281 -329.68281 4.1816912 4.4294042 2.5856265 5.5300429 -329.68281 0 918300 -329.68281 -329.68281 0.073421278 0.133108 -0.15719231 0.24434815 -329.68281 0 918400 -329.68281 -329.68281 -0.13931176 -0.11120967 0.072493883 -0.37921948 -329.68281 0 918500 -329.68281 -329.68281 0.052554102 0.054986705 0.047132685 0.055542914 -329.68281 0 918510 -329.68281 -329.68281 0.00041975788 0.0010331816 0.0012787211 -0.0010526291 -329.68281 0 Loop time of 0.608724 on 1 procs for 457 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678746158 -329.682814361 -329.682814361 Force two-norm initial, final = 1.09583 4.25456e-06 Force max component initial, final = 1.05725 1.58824e-06 Final line search alpha, max atom move = 1 1.58824e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46624 | 0.46624 | 0.46624 | 0.0 | 76.59 Neigh | 0.057583 | 0.057583 | 0.057583 | 0.0 | 9.46 Comm | 0.02414 | 0.02414 | 0.02414 | 0.0 | 3.97 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.07 Other | | 0.06026 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918510 -329.63422 -329.63422 220.87524 -52.3566 32.366126 682.6162 -329.63422 0 918600 -329.63684 -329.63684 -0.73322909 1.892547 -3.6131119 -0.47912238 -329.63684 0 918700 -329.63685 -329.63685 0.092291853 -0.23036834 0.26141726 0.24582664 -329.63685 0 918800 -329.63685 -329.63685 0.032616445 0.020612468 -0.023876295 0.10111316 -329.63685 0 918900 -329.63685 -329.63685 0.027193329 0.043694132 0.035748804 0.0021370499 -329.63685 0 918995 -329.63685 -329.63685 -0.011604699 -0.0096210915 0.012782571 -0.037975578 -329.63685 0 Loop time of 0.502249 on 1 procs for 485 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 = -329.634224871 -329.63684895 -329.63684895 Force two-norm initial, final = 0.879369 5.12987e-05 Force max component initial, final = 0.847882 4.7167e-05 Final line search alpha, max atom move = 1 4.7167e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39259 | 0.39259 | 0.39259 | 0.0 | 78.17 Neigh | 0.060569 | 0.060569 | 0.060569 | 0.0 | 12.06 Comm | 0.012389 | 0.012389 | 0.012389 | 0.0 | 2.47 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.03614 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918995 -329.59975 -329.59975 171.80117 -29.037689 29.769778 514.67141 -329.59975 0 919000 -329.60072 -329.60072 -79.144612 -59.871975 -234.40421 56.842345 -329.60072 0 919100 -329.60126 -329.60126 2.5951124 2.3217302 -1.0560449 6.5196518 -329.60126 0 919200 -329.60126 -329.60126 0.90009267 0.7580867 0.84900164 1.0931897 -329.60126 0 919300 -329.60126 -329.60126 0.65794716 0.58202135 0.73457249 0.65724764 -329.60126 0 919400 -329.60126 -329.60126 -0.14836452 -0.16129816 -0.17501532 -0.10878008 -329.60126 0 919500 -329.60126 -329.60126 -0.01621012 -0.029752616 0.025585434 -0.044463177 -329.60126 0 919600 -329.60126 -329.60126 -0.002211736 0.0035028845 -0.0059565281 -0.0041815644 -329.60126 0 919700 -329.60126 -329.60126 -3.2752494e-06 -7.7590333e-06 1.5100512e-06 -3.5767662e-06 -329.60126 0 919800 -329.60126 -329.60126 -1.1009949e-07 3.2765191e-07 -1.3751869e-06 7.1723648e-07 -329.60126 0 919854 -329.60126 -329.60126 7.4374718e-09 7.9210571e-09 7.8282266e-09 6.5631318e-09 -329.60126 0 Loop time of 0.874597 on 1 procs for 859 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.599748863 -329.601258044 -329.601258044 Force two-norm initial, final = 0.662604 1.93189e-11 Force max component initial, final = 0.639399 9.8428e-12 Final line search alpha, max atom move = 1 9.8428e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72394 | 0.72394 | 0.72394 | 0.0 | 82.77 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 3.56 Comm | 0.043538 | 0.043538 | 0.043538 | 0.0 | 4.98 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.10 Other | | 0.07494 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919854 -329.5761 -329.5761 124.23796 2.2425974 22.79471 347.67656 -329.5761 0 919900 -329.57678 -329.57678 18.403232 65.106731 2.3360988 -12.233134 -329.57678 0 920000 -329.57681 -329.57681 -0.056242607 0.11802472 0.32925751 -0.61601004 -329.57681 0 920100 -329.57681 -329.57681 0.041723547 0.22251077 0.29475459 -0.39209471 -329.57681 0 920200 -329.57681 -329.57681 -0.084786223 -0.069368775 0.031719435 -0.21670933 -329.57681 0 920300 -329.57681 -329.57681 -0.013128143 0.0095512199 0.013238118 -0.062173766 -329.57681 0 920400 -329.57681 -329.57681 -0.014752534 -0.010731475 -0.027813884 -0.0057122425 -329.57681 0 920500 -329.57681 -329.57681 0.0039663141 0.00076490409 0.0042062784 0.0069277599 -329.57681 0 920600 -329.57681 -329.57681 -1.0944079e-05 -0.00017750165 0.00016876717 -2.4097755e-05 -329.57681 0 920700 -329.57681 -329.57681 -9.3400161e-09 1.5224481e-07 2.9165805e-08 -2.0943066e-07 -329.57681 0 920702 -329.57681 -329.57681 -3.317805e-08 1.7111276e-08 -1.1538209e-07 -1.2633325e-09 -329.57681 0 Loop time of 0.645488 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.576102772 -329.576807839 -329.576807839 Force two-norm initial, final = 0.447328 1.48537e-10 Force max component initial, final = 0.432001 1.43381e-10 Final line search alpha, max atom move = 1 1.43381e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54577 | 0.54577 | 0.54577 | 0.0 | 84.55 Neigh | 0.017179 | 0.017179 | 0.017179 | 0.0 | 2.66 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 3.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.12 Other | | 0.06169 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920702 -329.56416 -329.56416 68.2684 16.551981 12.021557 176.23166 -329.56416 0 920800 -329.56436 -329.56436 0.33081112 -0.49781637 0.97144463 0.51880508 -329.56436 0 920900 -329.56436 -329.56436 -0.75646847 -1.4223328 0.061033638 -0.90810627 -329.56436 0 921000 -329.56436 -329.56436 0.42654473 0.47792966 0.25440022 0.54730431 -329.56436 0 921100 -329.56436 -329.56436 0.034274328 0.010751903 -0.037650941 0.12972202 -329.56436 0 921200 -329.56436 -329.56436 -0.00839377 -0.0011505409 -0.031956084 0.0079253149 -329.56436 0 921300 -329.56436 -329.56436 -0.00083576995 0.00059869085 0.0061123199 -0.0092183206 -329.56436 0 921332 -329.56436 -329.56436 0.017742284 0.019439116 0.015078201 0.018709535 -329.56436 0 Loop time of 0.598033 on 1 procs for 630 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.564164125 -329.56435914 -329.56435914 Force two-norm initial, final = 0.22815 3.89504e-05 Force max component initial, final = 0.219 2.4158e-05 Final line search alpha, max atom move = 1 2.4158e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5273 | 0.5273 | 0.5273 | 0.0 | 88.17 Neigh | 0.0096824 | 0.0096824 | 0.0096824 | 0.0 | 1.62 Comm | 0.014464 | 0.014464 | 0.014464 | 0.0 | 2.42 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.10 Other | | 0.04582 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 921332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921332 -329.56441 -329.56441 -0.40126113 0.86293374 -1.1258569 -0.94086023 -329.56441 0 921400 -329.56443 -329.56443 0.3617312 0.3609063 0.5089992 0.2152881 -329.56443 0 921500 -329.56443 -329.56443 0.37002259 0.33334491 0.34346477 0.43325808 -329.56443 0 921600 -329.56443 -329.56443 -0.033555262 0.032472958 0.10269069 -0.23582943 -329.56443 0 921700 -329.56443 -329.56443 0.13820536 0.18736397 0.0095345764 0.21771753 -329.56443 0 921800 -329.56443 -329.56443 0.058762334 0.036519922 0.071142163 0.068624917 -329.56443 0 921900 -329.56443 -329.56443 -0.00098873515 -0.00093970607 -0.0019604631 -6.603625e-05 -329.56443 0 921903 -329.56443 -329.56443 -0.00012745171 -0.00020882132 -0.00021609282 4.2559e-05 -329.56443 0 Loop time of 0.607777 on 1 procs for 571 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 = -329.564411911 -329.56442633 -329.56442633 Force two-norm initial, final = 0.016038 6.22828e-07 Force max component initial, final = 0.00571757 2.68552e-07 Final line search alpha, max atom move = 1 2.68552e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54979 | 0.54979 | 0.54979 | 0.0 | 90.46 Neigh | 0.0026739 | 0.0026739 | 0.0026739 | 0.0 | 0.44 Comm | 0.012626 | 0.012626 | 0.012626 | 0.0 | 2.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.08 Other | | 0.04206 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921903 -329.57682 -329.57682 -67.612902 -15.607107 -14.475207 -172.75639 -329.57682 0 922000 -329.57702 -329.57702 1.0647651 2.6595291 0.45916594 0.075600262 -329.57702 0 922100 -329.57702 -329.57702 0.72936212 0.28567037 0.39263149 1.5097845 -329.57702 0 922200 -329.57702 -329.57702 0.58014845 0.377146 1.2235053 0.13979404 -329.57702 0 922300 -329.57702 -329.57702 -0.27953612 -0.64021189 0.20838215 -0.40677863 -329.57702 0 922400 -329.57702 -329.57702 -0.094768368 -0.13748117 -0.020102441 -0.12672149 -329.57702 0 922500 -329.57702 -329.57702 -0.027688721 -0.077135232 -0.041260876 0.035329944 -329.57702 0 922600 -329.57702 -329.57702 -0.0056329304 -0.044321592 0.033636614 -0.0062138132 -329.57702 0 922636 -329.57702 -329.57702 -0.0021152473 -0.0063738576 0.0014752002 -0.0014470845 -329.57702 0 Loop time of 0.825272 on 1 procs for 733 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.576824475 -329.57701896 -329.57701896 Force two-norm initial, final = 0.223835 1.22104e-05 Force max component initial, final = 0.214695 7.9207e-06 Final line search alpha, max atom move = 1 7.9207e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70101 | 0.70101 | 0.70101 | 0.0 | 84.94 Neigh | 0.013753 | 0.013753 | 0.013753 | 0.0 | 1.67 Comm | 0.017179 | 0.017179 | 0.017179 | 0.0 | 2.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.08 Other | | 0.0925 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 922636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922636 -329.60096 -329.60096 -119.39675 -3.2139728 -25.615205 -329.36107 -329.60096 0 922700 -329.60164 -329.60164 -0.44770824 -2.45336 -4.8004194 5.9106547 -329.60164 0 922800 -329.60165 -329.60165 -0.40284887 0.08994228 -1.4183664 0.11987752 -329.60165 0 922900 -329.60165 -329.60165 -0.30386969 0.21318574 -0.3767995 -0.74799531 -329.60165 0 923000 -329.60165 -329.60165 -0.012059219 -0.057190175 -0.029697477 0.050709997 -329.60165 0 923100 -329.60165 -329.60165 -0.0011106219 0.0078726467 -0.012235905 0.0010313927 -329.60165 0 923200 -329.60165 -329.60165 -0.00028004366 -0.0011120856 0.00053934724 -0.00026739266 -329.60165 0 923300 -329.60165 -329.60165 -5.4715066e-05 -4.4041858e-05 -5.6743269e-05 -6.3360072e-05 -329.60165 0 923400 -329.60165 -329.60165 -1.2248783e-07 6.532683e-08 7.9375482e-08 -5.121658e-07 -329.60165 0 923500 -329.60165 -329.60165 2.6820775e-09 7.7941051e-09 6.1424056e-10 -3.6211327e-10 -329.60165 0 923511 -329.60165 -329.60165 -1.1430999e-08 -1.9496278e-08 -5.3338202e-09 -9.4628987e-09 -329.60165 0 Loop time of 1.37104 on 1 procs for 875 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 = -329.600962008 -329.601645274 -329.601645274 Force two-norm initial, final = 0.424274 2.89924e-11 Force max component initial, final = 0.40929 2.42243e-11 Final line search alpha, max atom move = 1 2.42243e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 81.39 Neigh | 0.017531 | 0.017531 | 0.017531 | 0.0 | 1.28 Comm | 0.060675 | 0.060675 | 0.060675 | 0.0 | 4.43 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.07 Other | | 0.1759 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 923511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923511 -329.63607 -329.63607 -160.69769 25.791711 -32.859283 -475.02549 -329.63607 0 923600 -329.63749 -329.63749 5.89191 4.0301795 -0.79455155 14.440102 -329.63749 0 923700 -329.6375 -329.6375 1.819044 1.7789309 1.2191084 2.4590926 -329.6375 0 923800 -329.6375 -329.6375 0.1754772 -0.084776152 -0.15014145 0.76134919 -329.6375 0 923900 -329.6375 -329.6375 0.19493022 0.41737308 0.49767167 -0.33025408 -329.6375 0 924000 -329.6375 -329.6375 0.017860133 0.019185037 0.0354921 -0.0010967393 -329.6375 0 924100 -329.6375 -329.6375 0.062444591 0.097826713 0.085583529 0.0039235313 -329.6375 0 924200 -329.6375 -329.6375 0.017738176 0.020460709 -0.0011600828 0.033913903 -329.6375 0 924244 -329.6375 -329.6375 -0.015270987 -0.018456794 -0.014756006 -0.01260016 -329.6375 0 Loop time of 1.05821 on 1 procs for 733 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636065852 -329.637501662 -329.637501662 Force two-norm initial, final = 0.612129 3.56239e-05 Force max component initial, final = 0.590236 2.29282e-05 Final line search alpha, max atom move = 1 2.29282e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90201 | 0.90201 | 0.90201 | 0.0 | 85.24 Neigh | 0.066692 | 0.066692 | 0.066692 | 0.0 | 6.30 Comm | 0.017043 | 0.017043 | 0.017043 | 0.0 | 1.61 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.07167 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 68 Dangerous builds = 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 : 924244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924244 -329.6815 -329.6815 -202.65151 46.147732 -35.415793 -618.68646 -329.6815 0 924300 -329.6839 -329.6839 -1.6138279 -2.3943613 6.8161036 -9.2632259 -329.6839 0 924400 -329.68397 -329.68397 -2.1015161 -4.0550337 -4.9313099 2.6817954 -329.68397 0 924500 -329.68397 -329.68397 0.044164608 0.84838944 -0.91962034 0.20372473 -329.68397 0 924600 -329.68398 -329.68398 -0.18940664 -1.0365838 -0.9669717 1.4353355 -329.68398 0 924700 -329.68398 -329.68398 -0.0088058365 -0.0063039034 -0.0052728634 -0.014840743 -329.68398 0 924800 -329.68398 -329.68398 -0.00031176446 0.00083455455 0.00067697017 -0.0024468181 -329.68398 0 924900 -329.68398 -329.68398 5.736629e-05 9.5060191e-05 0.0001189711 -4.1932422e-05 -329.68398 0 925000 -329.68398 -329.68398 -1.2356639e-07 -3.5304238e-07 1.2274458e-07 -1.4040136e-07 -329.68398 0 925027 -329.68398 -329.68398 -1.5342523e-08 1.7176634e-07 -1.0466908e-07 -1.1312483e-07 -329.68398 0 Loop time of 0.860601 on 1 procs for 783 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 = -329.681502525 -329.683975818 -329.683975818 Force two-norm initial, final = 0.797332 4.2649e-10 Force max component initial, final = 0.768621 2.1333e-10 Final line search alpha, max atom move = 1 2.1333e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73516 | 0.73516 | 0.73516 | 0.0 | 85.42 Neigh | 0.029546 | 0.029546 | 0.029546 | 0.0 | 3.43 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 4.99 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.08 Other | | 0.05208 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925027 -329.73708 -329.73708 -249.13575 49.659329 -33.808611 -763.25796 -329.73708 0 925100 -329.74088 -329.74088 -5.3167252 0.21670944 -10.553894 -5.6129913 -329.74088 0 925200 -329.74091 -329.74091 -0.083548618 -0.54888235 0.51191054 -0.21367404 -329.74091 0 925300 -329.74091 -329.74091 0.74640738 0.22376809 0.097179835 1.9182742 -329.74091 0 925400 -329.74091 -329.74091 0.22620946 0.096265993 0.43457045 0.14779193 -329.74091 0 925500 -329.74091 -329.74091 -0.05396981 -0.039930552 -0.053485635 -0.068493244 -329.74091 0 925600 -329.74091 -329.74091 -0.034547787 -0.03768818 -0.02791794 -0.038037241 -329.74091 0 925700 -329.74091 -329.74091 -0.0020124173 -0.0025931751 -0.0014984442 -0.0019456324 -329.74091 0 925705 -329.74091 -329.74091 0.0017600141 0.00098293186 0.00041681755 0.003880293 -329.74091 0 Loop time of 0.859855 on 1 procs for 678 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737077251 -329.740906718 -329.740906718 Force two-norm initial, final = 0.981943 5.63701e-06 Force max component initial, final = 0.948044 4.82015e-06 Final line search alpha, max atom move = 1 4.82015e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64528 | 0.64528 | 0.64528 | 0.0 | 75.05 Neigh | 0.087353 | 0.087353 | 0.087353 | 0.0 | 10.16 Comm | 0.029637 | 0.029637 | 0.029637 | 0.0 | 3.45 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.08 Other | | 0.0968 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925705 -329.80302 -329.80302 -299.69194 37.449627 -30.912651 -905.61278 -329.80302 0 925800 -329.80847 -329.80847 -2.593509 0.49055424 -4.9574679 -3.3136133 -329.80847 0 925900 -329.80853 -329.80853 -0.0019155232 -0.55454376 0.11029866 0.43849853 -329.80853 0 926000 -329.80853 -329.80853 1.8847367 -0.40464974 1.3505751 4.7082849 -329.80853 0 926100 -329.80853 -329.80853 0.0099477074 -0.0037645773 0.0068182456 0.026789454 -329.80853 0 926127 -329.80853 -329.80853 -0.03357328 -0.0093546938 -0.03923003 -0.052135117 -329.80853 0 Loop time of 0.566162 on 1 procs for 422 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.803024987 -329.808528492 -329.808528492 Force two-norm initial, final = 1.16281 8.27723e-05 Force max component initial, final = 1.12459 6.47493e-05 Final line search alpha, max atom move = 1 6.47493e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42366 | 0.42366 | 0.42366 | 0.0 | 74.83 Neigh | 0.056473 | 0.056473 | 0.056473 | 0.0 | 9.97 Comm | 0.040563 | 0.040563 | 0.040563 | 0.0 | 7.16 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.06 Other | | 0.04502 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926127 -329.87984 -329.87984 -351.86354 10.435825 -30.160718 -1035.8657 -329.87984 0 926200 -329.88714 -329.88714 6.756922 6.2956516 6.6363273 7.3387873 -329.88714 0 926300 -329.88724 -329.88724 -2.0498702 1.2479412 -6.1247911 -1.2727607 -329.88724 0 926400 -329.88725 -329.88725 0.20850755 -0.037934685 0.18328392 0.48017343 -329.88725 0 926500 -329.88725 -329.88725 -0.045543567 0.039778753 -0.092906743 -0.083502712 -329.88725 0 926600 -329.88725 -329.88725 -0.083078696 -0.08551147 -0.0939645 -0.069760118 -329.88725 0 926700 -329.88725 -329.88725 -0.0087572907 -0.019910099 -0.017610931 0.011249158 -329.88725 0 926800 -329.88725 -329.88725 -0.0090161093 -0.040321019 -0.0047469881 0.018019679 -329.88725 0 926900 -329.88725 -329.88725 0.09777206 0.059172214 0.10765989 0.12648408 -329.88725 0 926988 -329.88725 -329.88725 1.6927838e-05 6.9166822e-05 2.8581828e-05 -4.6965137e-05 -329.88725 0 Loop time of 1.3416 on 1 procs for 861 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879839606 -329.887246355 -329.887246355 Force two-norm initial, final = 1.32894 4.39688e-07 Force max component initial, final = 1.28597 1.11285e-07 Final line search alpha, max atom move = 1 1.11285e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 85.86 Neigh | 0.053154 | 0.053154 | 0.053154 | 0.0 | 3.96 Comm | 0.055018 | 0.055018 | 0.055018 | 0.0 | 4.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.07 Other | | 0.08054 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926988 -329.96776 -329.96776 -397.76887 -25.251679 -30.561369 -1137.4936 -329.96776 0 927000 -329.97601 -329.97601 174.80859 123.19078 262.36599 138.86901 -329.97601 0 927100 -329.97701 -329.97701 20.106795 24.776829 13.327427 22.216128 -329.97701 0 927200 -329.97705 -329.97705 0.28271547 0.27162179 0.78888907 -0.21236447 -329.97705 0 927300 -329.97705 -329.97705 0.025383289 -0.022077527 -0.07318893 0.17141633 -329.97705 0 927400 -329.97705 -329.97705 0.0072601024 0.020935134 0.039703525 -0.038858352 -329.97705 0 927500 -329.97705 -329.97705 0.041780539 0.041295229 0.044420471 0.039625918 -329.97705 0 927600 -329.97705 -329.97705 -0.016825039 -0.038799667 -0.0062874133 -0.0053880369 -329.97705 0 927700 -329.97705 -329.97705 -0.006239418 -0.0076616047 -0.0075257575 -0.0035308919 -329.97705 0 927740 -329.97705 -329.97705 0.00017185926 0.0032943034 -0.0026205452 -0.00015818042 -329.97705 0 Loop time of 1.21868 on 1 procs for 752 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 = -329.967757641 -329.97705276 -329.97705276 Force two-norm initial, final = 1.46072 5.73714e-06 Force max component initial, final = 1.41166 4.08611e-06 Final line search alpha, max atom move = 1 4.08611e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97778 | 0.97778 | 0.97778 | 0.0 | 80.23 Neigh | 0.054672 | 0.054672 | 0.054672 | 0.0 | 4.49 Comm | 0.047842 | 0.047842 | 0.047842 | 0.0 | 3.93 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.020765 | 0.020765 | 0.020765 | 0.0 | 1.70 Other | | 0.1175 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927740 -330.06568 -330.06568 -425.46782 -56.194226 -24.210613 -1195.9986 -330.06568 0 927800 -330.07625 -330.07625 18.742335 -14.532872 58.422913 12.336963 -330.07625 0 927900 -330.07649 -330.07649 -3.2736099 -2.137604 -5.592342 -2.0908835 -330.07649 0 928000 -330.0765 -330.0765 1.4595483 1.1518416 1.8181455 1.4086579 -330.0765 0 928100 -330.0765 -330.0765 -0.0057348643 -0.028048611 0.012784813 -0.0019407952 -330.0765 0 928200 -330.0765 -330.0765 0.00037154663 0.00056888569 0.00020436593 0.00034138826 -330.0765 0 928259 -330.0765 -330.0765 9.4639378e-06 -0.00028247088 0.00025945026 5.1412437e-05 -330.0765 0 Loop time of 0.836225 on 1 procs for 519 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 = -330.065681404 -330.07650097 -330.07650097 Force two-norm initial, final = 1.53913 4.82811e-07 Force max component initial, final = 1.48371 3.50224e-07 Final line search alpha, max atom move = 1 3.50224e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66466 | 0.66466 | 0.66466 | 0.0 | 79.48 Neigh | 0.074929 | 0.074929 | 0.074929 | 0.0 | 8.96 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 1.70 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.0818 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928259 -330.17009 -330.17009 -427.7513 -75.819379 -2.5161742 -1204.9183 -330.17009 0 928300 -330.18131 -330.18131 20.255121 -19.522911 60.791527 19.496746 -330.18131 0 928400 -330.18175 -330.18175 -0.13170507 -1.2030125 0.10889337 0.69900397 -330.18175 0 928500 -330.18176 -330.18176 -2.9848239 -3.4684475 -3.3642968 -2.1217275 -330.18176 0 928600 -330.18176 -330.18176 -0.23684123 -0.85036509 -0.33936796 0.47920936 -330.18176 0 928700 -330.18176 -330.18176 -0.13377343 -0.47234503 -0.074036794 0.14506152 -330.18176 0 928800 -330.18176 -330.18176 0.054554803 0.077431018 -0.030218431 0.11645182 -330.18176 0 928900 -330.18176 -330.18176 0.020666034 0.098990328 -0.025305705 -0.011686521 -330.18176 0 929000 -330.18176 -330.18176 -0.00015266952 -0.05943407 -0.054603194 0.11357926 -330.18176 0 929053 -330.18176 -330.18176 -0.0022504584 -0.00022854863 -0.0036948901 -0.0028279364 -330.18176 0 Loop time of 1.27099 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 = energy tolerance Energy initial, next-to-last, final = -330.170091173 -330.18176014 -330.18176014 Force two-norm initial, final = 1.5542 6.4837e-06 Force max component initial, final = 1.49421 4.5802e-06 Final line search alpha, max atom move = 1 4.5802e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 85.58 Neigh | 0.059967 | 0.059967 | 0.059967 | 0.0 | 4.72 Comm | 0.035639 | 0.035639 | 0.035639 | 0.0 | 2.80 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.07 Other | | 0.0867 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929053 -330.27494 -330.27494 -408.35273 -96.654492 32.608999 -1161.0127 -330.27494 0 929100 -330.28631 -330.28631 -28.57439 -5.3976807 -79.651004 -0.67448406 -330.28631 0 929200 -330.28655 -330.28655 0.59741591 -4.8362837 3.7278197 2.9007118 -330.28655 0 929300 -330.28656 -330.28656 -2.2101189 -0.93526135 -2.8807531 -2.8143422 -330.28656 0 929400 -330.28656 -330.28656 -0.71406527 -0.60113751 -1.6794909 0.13843257 -330.28656 0 929500 -330.28656 -330.28656 0.28519812 -0.43879704 0.66458063 0.62981079 -330.28656 0 929600 -330.28656 -330.28656 0.14028938 -0.15368067 0.35928241 0.2152664 -330.28656 0 929700 -330.28656 -330.28656 0.16104194 -0.13205873 0.30452611 0.31065844 -330.28656 0 929800 -330.28656 -330.28656 0.0061531659 -0.048181107 -0.032240484 0.098881088 -330.28656 0 929900 -330.28656 -330.28656 3.5778445e-05 -3.2916223e-05 0.00015817772 -1.7926161e-05 -330.28656 0 929979 -330.28656 -330.28656 -2.4435314e-05 -1.6950068e-05 -2.2392293e-05 -3.3963582e-05 -330.28656 0 Loop time of 0.994655 on 1 procs for 926 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 = -330.274937554 -330.286561825 -330.286561825 Force two-norm initial, final = 1.50253 5.91456e-08 Force max component initial, final = 1.43923 4.21144e-08 Final line search alpha, max atom move = 1 4.21144e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79391 | 0.79391 | 0.79391 | 0.0 | 79.82 Neigh | 0.090794 | 0.090794 | 0.090794 | 0.0 | 9.13 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 2.14 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.08766 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929979 -330.37254 -330.37254 -370.84649 -131.88282 72.742372 -1053.399 -330.37254 0 930000 -330.38219 -330.38219 -11.497332 -21.071642 -15.918674 2.4983204 -330.38219 0 930100 -330.38296 -330.38296 4.7922302 7.0546449 2.907542 4.4145037 -330.38296 0 930200 -330.38298 -330.38298 -1.1812466 -1.6221073 0.45441404 -2.3760467 -330.38298 0 930300 -330.38298 -330.38298 -0.63431511 -1.5522092 0.81380139 -1.1645375 -330.38298 0 930400 -330.38298 -330.38298 0.028467162 0.1468102 0.074861265 -0.13626998 -330.38298 0 930439 -330.38298 -330.38298 -0.0037175323 -0.020547071 0.015207047 -0.0058125731 -330.38298 0 Loop time of 0.728716 on 1 procs for 460 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372535562 -330.382980223 -330.382980223 Force two-norm initial, final = 1.37321 3.41595e-05 Force max component initial, final = 1.30539 2.54503e-05 Final line search alpha, max atom move = 1 2.54503e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60626 | 0.60626 | 0.60626 | 0.0 | 83.20 Neigh | 0.034135 | 0.034135 | 0.034135 | 0.0 | 4.68 Comm | 0.040327 | 0.040327 | 0.040327 | 0.0 | 5.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.04748 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930439 -330.4546 -330.4546 -305.74543 -172.39894 113.50155 -858.3389 -330.4546 0 930500 -330.46234 -330.46234 19.467198 8.8206894 29.238952 20.341951 -330.46234 0 930600 -330.46244 -330.46244 1.0292635 0.94332779 0.92227111 1.2221915 -330.46244 0 930700 -330.46245 -330.46245 -0.33367482 -0.3889645 0.17210138 -0.78416136 -330.46245 0 930800 -330.46245 -330.46245 -0.38993434 -0.21111271 -0.32074949 -0.63794082 -330.46245 0 930900 -330.46245 -330.46245 -0.018125329 -0.055765043 -0.00096975545 0.002358812 -330.46245 0 931000 -330.46245 -330.46245 0.00012641363 0.00033114377 -0.00053766807 0.00058576517 -330.46245 0 931006 -330.46245 -330.46245 0.0002853295 0.00044667679 0.00036965124 3.9660475e-05 -330.46245 0 Loop time of 0.460653 on 1 procs for 567 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.454597202 -330.462447466 -330.462447466 Force two-norm initial, final = 1.13948 1.08377e-06 Force max component initial, final = 1.06335 5.53182e-07 Final line search alpha, max atom move = 1 5.53182e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36961 | 0.36961 | 0.36961 | 0.0 | 80.24 Neigh | 0.034897 | 0.034897 | 0.034897 | 0.0 | 7.58 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 3.24 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.12 Other | | 0.0406 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931006 -330.51362 -330.51362 -197.70581 -190.50564 153.74071 -556.3525 -330.51362 0 931100 -330.51754 -330.51754 -11.881927 -0.67849877 -16.04731 -18.919971 -330.51754 0 931200 -330.51756 -330.51756 0.32916713 0.10649013 1.8496512 -0.96863991 -330.51756 0 931300 -330.51756 -330.51756 -0.083033028 -0.34276735 0.70084938 -0.60718112 -330.51756 0 931400 -330.51756 -330.51756 0.094188179 0.32005879 0.22433124 -0.2618255 -330.51756 0 931500 -330.51756 -330.51756 0.066016961 0.054834318 0.041983089 0.10123348 -330.51756 0 931600 -330.51756 -330.51756 0.0083539564 -0.0028274983 0.0075200686 0.020369299 -330.51756 0 931700 -330.51756 -330.51756 0.002798832 0.0051762269 -0.0038732999 0.0070935691 -330.51756 0 931800 -330.51756 -330.51756 4.3862419e-06 -1.9441132e-06 -6.9487007e-05 8.4589846e-05 -330.51756 0 931900 -330.51756 -330.51756 1.7146306e-06 4.295524e-06 -5.7674463e-06 6.615814e-06 -330.51756 0 932000 -330.51756 -330.51756 3.7223731e-09 -4.6254796e-10 8.7744527e-09 2.8552145e-09 -330.51756 0 932003 -330.51756 -330.51756 -6.4848184e-09 6.9222212e-10 -1.4286257e-08 -5.8604202e-09 -330.51756 0 Loop time of 0.786273 on 1 procs for 997 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 = -330.51361697 -330.5175632 -330.5175632 Force two-norm initial, final = 0.782862 2.00174e-11 Force max component initial, final = 0.689058 1.76854e-11 Final line search alpha, max atom move = 1 1.76854e-11 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64748 | 0.64748 | 0.64748 | 0.0 | 82.35 Neigh | 0.041325 | 0.041325 | 0.041325 | 0.0 | 5.26 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 3.19 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.11 Other | | 0.07127 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932003 -330.54534 -330.54534 -74.673499 -186.10812 189.20967 -227.12205 -330.54534 0 932100 -330.54616 -330.54616 2.4300986 -0.2582027 7.0195871 0.52891138 -330.54616 0 932200 -330.54616 -330.54616 0.76062995 -0.45667061 1.5810561 1.1575043 -330.54616 0 932300 -330.54616 -330.54616 -0.0031782337 0.0032188342 -0.00022481177 -0.012528724 -330.54616 0 932400 -330.54616 -330.54616 -2.5981048e-06 -0.0002607483 0.00023279931 2.0154669e-05 -330.54616 0 932500 -330.54616 -330.54616 -4.4614931e-07 1.8025252e-06 -3.2080997e-07 -2.8201632e-06 -330.54616 0 932527 -330.54616 -330.54616 3.945591e-08 4.7560502e-08 2.0161263e-08 5.0645966e-08 -330.54616 0 Loop time of 0.518329 on 1 procs for 524 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.545337568 -330.5461636 -330.5461636 Force two-norm initial, final = 0.442709 1.15889e-10 Force max component initial, final = 0.281244 6.27217e-11 Final line search alpha, max atom move = 1 6.27217e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41126 | 0.41126 | 0.41126 | 0.0 | 79.34 Neigh | 0.024534 | 0.024534 | 0.024534 | 0.0 | 4.73 Comm | 0.030873 | 0.030873 | 0.030873 | 0.0 | 5.96 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.05113 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 60 Dangerous builds = 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 : 932527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932527 -330.55129 -330.55129 -8.6793361 -206.59069 211.20095 -30.648273 -330.55129 0 932600 -330.55139 -330.55139 -1.9949345 -3.3808897 -0.76234793 -1.8415659 -330.55139 0 932700 -330.55139 -330.55139 0.058629775 -0.16665449 0.36271688 -0.020173071 -330.55139 0 932800 -330.55139 -330.55139 0.088478286 0.16936058 0.17617882 -0.08010455 -330.55139 0 932900 -330.55139 -330.55139 -0.78036902 -0.56413935 -0.99547402 -0.78149368 -330.55139 0 933000 -330.55139 -330.55139 -0.0023479248 -0.010218872 -0.0030378513 0.006212949 -330.55139 0 933100 -330.55139 -330.55139 -5.0105157e-05 -7.0930122e-05 -0.00010096846 2.1583109e-05 -330.55139 0 933200 -330.55139 -330.55139 -6.3391304e-07 -6.9439661e-07 -7.1051709e-07 -4.9682542e-07 -330.55139 0 933243 -330.55139 -330.55139 7.5601074e-07 7.9294926e-07 7.5345838e-07 7.2162457e-07 -330.55139 0 Loop time of 0.536438 on 1 procs for 716 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.551288525 -330.551394667 -330.551394667 Force two-norm initial, final = 0.368313 1.65801e-09 Force max component initial, final = 0.26151 9.82099e-10 Final line search alpha, max atom move = 1 9.82099e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46309 | 0.46309 | 0.46309 | 0.0 | 86.33 Neigh | 0.0056112 | 0.0056112 | 0.0056112 | 0.0 | 1.05 Comm | 0.015765 | 0.015765 | 0.015765 | 0.0 | 2.94 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.13 Other | | 0.05115 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 933243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933243 -330.53724 -330.53724 31.812375 -228.03665 222.01868 101.45509 -330.53724 0 933300 -330.53746 -330.53746 -0.2716429 -0.65248699 -0.2352905 0.072848777 -330.53746 0 933400 -330.53747 -330.53747 -0.93721646 -0.62780897 -1.689062 -0.49477841 -330.53747 0 933500 -330.53747 -330.53747 -0.70695648 -1.1906131 -0.29376722 -0.63648907 -330.53747 0 933600 -330.53747 -330.53747 -0.12828812 0.44896648 -1.0809974 0.24716655 -330.53747 0 933700 -330.53747 -330.53747 0.053219702 0.084580837 0.093187796 -0.018109527 -330.53747 0 933800 -330.53747 -330.53747 0.064458028 0.049708561 -0.060470591 0.20413611 -330.53747 0 933900 -330.53747 -330.53747 0.018471279 0.035319324 -0.029882685 0.049977198 -330.53747 0 934000 -330.53747 -330.53747 0.00019401751 -0.0012039604 0.0016450568 0.0001409561 -330.53747 0 934100 -330.53747 -330.53747 -5.8985821e-08 5.9155926e-07 1.9795118e-07 -9.664679e-07 -330.53747 0 934178 -330.53747 -330.53747 -3.9576125e-09 -1.279279e-08 -1.4136626e-08 1.5056578e-08 -330.53747 0 Loop time of 1.38786 on 1 procs for 935 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.537238817 -330.537466744 -330.537466744 Force two-norm initial, final = 0.41586 3.05527e-11 Force max component initial, final = 0.282353 1.8642e-11 Final line search alpha, max atom move = 1 1.8642e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1928 | 1.1928 | 1.1928 | 0.0 | 85.94 Neigh | 0.020873 | 0.020873 | 0.020873 | 0.0 | 1.50 Comm | 0.026094 | 0.026094 | 0.026094 | 0.0 | 1.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.147 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 934178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934178 -330.50904 -330.50904 76.255422 -230.4809 229.71053 229.53664 -330.50904 0 934200 -330.50967 -330.50967 -5.1088507 3.1684519 -4.3372959 -14.157708 -330.50967 0 934300 -330.50972 -330.50972 8.7975318 9.6204166 8.2532626 8.5189162 -330.50972 0 934400 -330.50972 -330.50972 -0.13876152 0.0047821798 -0.27974197 -0.14132476 -330.50972 0 934500 -330.50972 -330.50972 -0.12796794 0.036657084 -0.32519566 -0.095365236 -330.50972 0 934600 -330.50972 -330.50972 0.0017741311 0.0022711845 0.0016553364 0.0013958724 -330.50972 0 934700 -330.50972 -330.50972 2.6943218e-06 0.00035431301 -4.0326434e-05 -0.00030590361 -330.50972 0 934762 -330.50972 -330.50972 8.4623974e-07 -3.4842489e-07 1.9751655e-07 2.6896276e-06 -330.50972 0 Loop time of 0.913266 on 1 procs for 584 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 = -330.509038437 -330.50971986 -330.50971986 Force two-norm initial, final = 0.501597 1.07981e-08 Force max component initial, final = 0.285388 3.33003e-09 Final line search alpha, max atom move = 1 3.33003e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77995 | 0.77995 | 0.77995 | 0.0 | 85.40 Neigh | 0.027063 | 0.027063 | 0.027063 | 0.0 | 2.96 Comm | 0.033775 | 0.033775 | 0.033775 | 0.0 | 3.70 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.07 Other | | 0.07176 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 934762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934762 -330.47287 -330.47287 105.89183 -216.36966 222.33792 311.70724 -330.47287 0 934800 -330.47389 -330.47389 -1.6473772 0.041119269 -1.1870923 -3.7961585 -330.47389 0 934900 -330.47393 -330.47393 1.171282 2.1490328 0.43968599 0.9251271 -330.47393 0 935000 -330.47394 -330.47394 0.99848201 1.0169432 1.8501216 0.12838119 -330.47394 0 935100 -330.47394 -330.47394 0.48343605 -0.12775597 0.92461916 0.65344496 -330.47394 0 935200 -330.47394 -330.47394 0.0022494073 -0.084177245 -0.17466854 0.26559401 -330.47394 0 935300 -330.47394 -330.47394 0.00043351927 -0.00090388164 0.0011060817 0.0010983577 -330.47394 0 935400 -330.47394 -330.47394 1.9545592e-08 1.0888858e-07 -2.1938276e-06 2.1435758e-06 -330.47394 0 935500 -330.47394 -330.47394 4.8939307e-09 5.3217822e-08 1.7800113e-08 -5.6336143e-08 -330.47394 0 935570 -330.47394 -330.47394 1.9852869e-09 -3.1923966e-09 2.0851484e-09 7.063109e-09 -330.47394 0 Loop time of 1.33298 on 1 procs for 808 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.472866726 -330.473936615 -330.473936615 Force two-norm initial, final = 0.558283 2.17422e-11 Force max component initial, final = 0.385988 8.74519e-12 Final line search alpha, max atom move = 1 8.74519e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 89.44 Neigh | 0.028706 | 0.028706 | 0.028706 | 0.0 | 2.15 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 1.55 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.07 Other | | 0.0902 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 935570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935570 -330.4345 -330.4345 113.57035 -182.84033 196.01473 327.53666 -330.4345 0 935600 -330.43557 -330.43557 -3.004404 0.45192024 -5.7092147 -3.7559176 -330.43557 0 935700 -330.4356 -330.4356 1.0178625 -0.26048203 0.85534346 2.4587261 -330.4356 0 935800 -330.43561 -330.43561 0.22342019 0.94767762 -0.24979212 -0.027624921 -330.43561 0 935900 -330.43561 -330.43561 0.85373351 0.92901286 0.94677994 0.68540773 -330.43561 0 935991 -330.43561 -330.43561 -0.060709 -0.093090524 -0.074783405 -0.01425307 -330.43561 0 Loop time of 0.754368 on 1 procs for 421 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434497699 -330.435605571 -330.435605571 Force two-norm initial, final = 0.539723 0.000154476 Force max component initial, final = 0.405621 0.000115322 Final line search alpha, max atom move = 1 0.000115322 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58858 | 0.58858 | 0.58858 | 0.0 | 78.02 Neigh | 0.068501 | 0.068501 | 0.068501 | 0.0 | 9.08 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 1.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.08471 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 60 Dangerous builds = 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 : 935991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935991 -330.39865 -330.39865 110.09279 -122.59144 158.4439 294.42591 -330.39865 0 936000 -330.39937 -330.39937 38.291203 -35.100109 -39.14689 189.12061 -330.39937 0 936100 -330.39952 -330.39952 7.1112997 6.9428943 4.3349419 10.056063 -330.39952 0 936200 -330.39953 -330.39953 2.3712896 2.2654306 3.3379233 1.510515 -330.39953 0 936300 -330.39953 -330.39953 1.0919119 0.94456109 1.3812082 0.94996637 -330.39953 0 936400 -330.39953 -330.39953 -1.991763 -1.8368603 -2.0851795 -2.0532491 -330.39953 0 936500 -330.39953 -330.39953 0.028926446 0.083954755 -0.011982689 0.014807273 -330.39953 0 936600 -330.39953 -330.39953 0.082858719 -0.016886932 0.14043906 0.12502403 -330.39953 0 936700 -330.39953 -330.39953 0.031942954 0.026170202 0.031420997 0.038237662 -330.39953 0 936792 -330.39953 -330.39953 5.1318081e-05 -4.814838e-05 0.00017197408 3.0128545e-05 -330.39953 0 Loop time of 1.31175 on 1 procs for 801 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39865298 -330.399531411 -330.399531411 Force two-norm initial, final = 0.456226 2.30565e-07 Force max component initial, final = 0.364647 2.1299e-07 Final line search alpha, max atom move = 1 2.1299e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 82.27 Neigh | 0.053047 | 0.053047 | 0.053047 | 0.0 | 4.04 Comm | 0.043395 | 0.043395 | 0.043395 | 0.0 | 3.31 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1351 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 936792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936792 -330.36927 -330.36927 101.21061 -41.96916 115.68243 229.91857 -330.36927 0 936800 -330.36968 -330.36968 12.626879 18.787646 18.278261 0.81472921 -330.36968 0 936900 -330.36982 -330.36982 -3.1018174 -3.6146227 -1.7619793 -3.9288501 -330.36982 0 937000 -330.36982 -330.36982 -0.67065357 -0.51504232 -0.81550277 -0.68141561 -330.36982 0 937100 -330.36982 -330.36982 -0.019959054 -0.050725753 -0.017219834 0.0080684264 -330.36982 0 937200 -330.36982 -330.36982 -0.27797152 -0.34486557 -0.29442266 -0.19462634 -330.36982 0 937300 -330.36982 -330.36982 -0.0090762445 -0.045537539 0.092767662 -0.074458856 -330.36982 0 937400 -330.36982 -330.36982 -0.0047666266 -0.00018699417 -0.0058361421 -0.0082767436 -330.36982 0 937500 -330.36982 -330.36982 1.7767696e-05 0.00080909856 0.004352331 -0.0051081265 -330.36982 0 937584 -330.36982 -330.36982 -1.3642874e-07 1.7679296e-06 -4.6223052e-07 -1.7149853e-06 -330.36982 0 Loop time of 1.34974 on 1 procs for 792 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36926815 -330.369817312 -330.369817312 Force two-norm initial, final = 0.336258 3.23899e-09 Force max component initial, final = 0.284779 2.1901e-09 Final line search alpha, max atom move = 1 2.1901e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.173 | 1.173 | 1.173 | 0.0 | 86.90 Neigh | 0.020706 | 0.020706 | 0.020706 | 0.0 | 1.53 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 2.16 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.07 Other | | 0.1257 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937584 -330.34935 -330.34935 73.876258 15.280953 67.688821 138.659 -330.34935 0 937600 -330.34956 -330.34956 -7.7382602 -6.5275923 -10.337988 -6.3491999 -330.34956 0 937700 -330.34957 -330.34957 1.4982442 1.9492553 -0.24327288 2.7887501 -330.34957 0 937800 -330.34958 -330.34958 0.73199632 0.28988423 1.0006652 0.90543956 -330.34958 0 937900 -330.34958 -330.34958 0.75449524 0.30765346 0.74551788 1.2103144 -330.34958 0 938000 -330.34958 -330.34958 0.42089385 0.26730766 0.76242848 0.2329454 -330.34958 0 938100 -330.34958 -330.34958 0.12255606 0.17258677 0.07036826 0.12471316 -330.34958 0 938200 -330.34958 -330.34958 0.0032195399 0.0039409105 -0.0050954959 0.010813205 -330.34958 0 938291 -330.34958 -330.34958 -2.2853286e-06 -1.4389566e-07 -4.6888088e-05 4.0175998e-05 -330.34958 0 Loop time of 1.2136 on 1 procs for 707 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349349495 -330.349577655 -330.349577655 Force two-norm initial, final = 0.201534 7.90448e-07 Force max component initial, final = 0.171758 1.64945e-07 Final line search alpha, max atom move = 1 1.64945e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9946 | 0.9946 | 0.9946 | 0.0 | 81.95 Neigh | 0.031752 | 0.031752 | 0.031752 | 0.0 | 2.62 Comm | 0.076903 | 0.076903 | 0.076903 | 0.0 | 6.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1094 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938291 -330.34043 -330.34043 16.281092 10.881051 14.012744 23.94948 -330.34043 0 938300 -330.34045 -330.34045 -23.62363 -28.575163 -18.280131 -24.015596 -330.34045 0 938400 -330.34046 -330.34046 -0.49578564 -1.044532 1.3275922 -1.7704172 -330.34046 0 938500 -330.34046 -330.34046 -0.54952978 -0.377594 -0.89234242 -0.37865291 -330.34046 0 938600 -330.34046 -330.34046 -0.30998587 -0.62615617 -0.17387213 -0.12992929 -330.34046 0 938700 -330.34046 -330.34046 0.0087338374 -0.076367909 0.19880892 -0.096239496 -330.34046 0 938757 -330.34046 -330.34046 -7.9676582e-06 0.0039806856 0.0017828569 -0.0057874456 -330.34046 0 Loop time of 0.498693 on 1 procs for 466 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340427793 -330.340456486 -330.340456486 Force two-norm initial, final = 0.0432363 2.96712e-05 Force max component initial, final = 0.0296683 7.47725e-06 Final line search alpha, max atom move = 1 7.47725e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42837 | 0.42837 | 0.42837 | 0.0 | 85.90 Neigh | 0.0081654 | 0.0081654 | 0.0081654 | 0.0 | 1.64 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 4.79 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.0377 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 938757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938757 -330.34282 -330.34282 -55.758811 -27.091204 -41.436105 -98.749123 -330.34282 0 938800 -330.34289 -330.34289 3.9064183 -1.713482 5.2568614 8.1758754 -330.34289 0 938900 -330.34289 -330.34289 0.19402303 0.22687532 0.013764146 0.34142961 -330.34289 0 939000 -330.34289 -330.34289 -0.10052181 -0.036052677 -0.094142282 -0.17137047 -330.34289 0 939100 -330.34289 -330.34289 -0.092283504 -0.27237789 -0.21624696 0.21177434 -330.34289 0 939200 -330.34289 -330.34289 0.036631634 0.034897453 0.032038119 0.042959331 -330.34289 0 939258 -330.34289 -330.34289 0.0030163007 0.0084073396 -0.0064045974 0.0070461599 -330.34289 0 Loop time of 0.664605 on 1 procs for 501 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 = -330.34282372 -330.342894231 -330.342894231 Force two-norm initial, final = 0.139834 1.62399e-05 Force max component initial, final = 0.122331 1.04146e-05 Final line search alpha, max atom move = 1 1.04146e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59354 | 0.59354 | 0.59354 | 0.0 | 89.31 Neigh | 0.0069094 | 0.0069094 | 0.0069094 | 0.0 | 1.04 Comm | 0.012749 | 0.012749 | 0.012749 | 0.0 | 1.92 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.08 Other | | 0.05073 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 939258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939258 -330.35624 -330.35624 -111.77154 -32.928913 -92.815663 -209.57004 -330.35624 0 939300 -330.35657 -330.35657 0.8879098 9.5431103 3.7844915 -10.663872 -330.35657 0 939400 -330.35659 -330.35659 0.33071346 1.8776253 3.7107362 -4.5962212 -330.35659 0 939500 -330.35659 -330.35659 0.52486146 -0.022937038 0.65775189 0.93976952 -330.35659 0 939600 -330.35659 -330.35659 0.28932449 0.29918304 1.2519737 -0.68318331 -330.35659 0 939700 -330.35659 -330.35659 -0.045613533 0.12583537 0.015785174 -0.27846114 -330.35659 0 939800 -330.35659 -330.35659 -0.019827008 -0.028444625 -0.027155641 -0.0038807571 -330.35659 0 939900 -330.35659 -330.35659 0.026102166 0.018209256 0.023213084 0.036884159 -330.35659 0 940000 -330.35659 -330.35659 0.0027055817 0.0015179073 0.0035548661 0.0030439716 -330.35659 0 940100 -330.35659 -330.35659 1.2590542e-05 1.8312977e-05 2.0887436e-05 -1.4287884e-06 -330.35659 0 940113 -330.35659 -330.35659 -1.1729127e-06 -1.1448515e-06 -1.0461029e-06 -1.3277837e-06 -330.35659 0 Loop time of 1.27637 on 1 procs for 855 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356244587 -330.356589899 -330.356589899 Force two-norm initial, final = 0.294431 3.00483e-09 Force max component initial, final = 0.259603 1.64479e-09 Final line search alpha, max atom move = 1 1.64479e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 87.00 Neigh | 0.057971 | 0.057971 | 0.057971 | 0.0 | 4.54 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 1.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.0872 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 70 Dangerous builds = 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 : 940113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940113 -330.37937 -330.37937 -138.93908 19.333296 -137.43977 -298.71076 -330.37937 0 940200 -330.3801 -330.3801 5.2231576 13.188304 -5.6080728 8.0892413 -330.3801 0 940300 -330.38011 -330.38011 -0.029433897 -0.012882215 -0.086167311 0.010747834 -330.38011 0 940400 -330.38011 -330.38011 -0.090685121 -0.015537591 -0.21768742 -0.038830348 -330.38011 0 940500 -330.38011 -330.38011 -0.02359929 0.023838463 0.0028384098 -0.097474743 -330.38011 0 940600 -330.38011 -330.38011 -0.0091751345 -0.014948803 -0.00074227337 -0.011834327 -330.38011 0 940700 -330.38011 -330.38011 -3.0863861e-05 4.680921e-05 -0.00017866729 3.92665e-05 -330.38011 0 940731 -330.38011 -330.38011 7.5257623e-05 8.6522689e-05 7.7430278e-05 6.1819902e-05 -330.38011 0 Loop time of 0.973233 on 1 procs for 618 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379375 -330.380111632 -330.380111632 Force two-norm initial, final = 0.419247 1.65906e-07 Force max component initial, final = 0.369988 1.07147e-07 Final line search alpha, max atom move = 1 1.07147e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78826 | 0.78826 | 0.78826 | 0.0 | 80.99 Neigh | 0.034723 | 0.034723 | 0.034723 | 0.0 | 3.57 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 2.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.1222 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940731 -330.4096 -330.4096 -151.0906 91.776818 -177.14528 -367.90335 -330.4096 0 940800 -330.41074 -330.41074 -11.535605 -10.416737 -11.681769 -12.508308 -330.41074 0 940900 -330.41075 -330.41075 -0.48625795 -0.96875834 -0.69199443 0.20197893 -330.41075 0 941000 -330.41076 -330.41076 -0.063685551 -0.18270866 -0.25501206 0.24666407 -330.41076 0 941100 -330.41076 -330.41076 0.076382365 0.080569457 0.072656159 0.075921478 -330.41076 0 941200 -330.41076 -330.41076 -0.0002319425 0.00038418698 0.00012892703 -0.0012089415 -330.41076 0 941300 -330.41076 -330.41076 0.0019168882 0.0025325088 0.0024243754 0.00079378052 -330.41076 0 941400 -330.41076 -330.41076 4.3254163e-06 -1.3989074e-05 -1.0878195e-05 3.7843517e-05 -330.41076 0 941465 -330.41076 -330.41076 -6.8294941e-09 -2.7342933e-07 3.7353165e-07 -1.2059081e-07 -330.41076 0 Loop time of 1.1724 on 1 procs for 734 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409597181 -330.410755308 -330.410755308 Force two-norm initial, final = 0.531603 1.93657e-09 Force max component initial, final = 0.455635 5.30062e-10 Final line search alpha, max atom move = 1 5.30062e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98802 | 0.98802 | 0.98802 | 0.0 | 84.27 Neigh | 0.051857 | 0.051857 | 0.051857 | 0.0 | 4.42 Comm | 0.054179 | 0.054179 | 0.054179 | 0.0 | 4.62 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.06 Other | | 0.07741 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941465 -330.44351 -330.44351 -160.3564 144.71998 -212.93124 -412.85794 -330.44351 0 941500 -330.4449 -330.4449 -25.054625 -6.2388987 -24.493812 -44.431164 -330.4449 0 941600 -330.44502 -330.44502 1.2765031 1.7887239 1.0414208 0.99936447 -330.44502 0 941700 -330.44502 -330.44502 0.084396181 -0.041182688 0.10308524 0.191286 -330.44502 0 941800 -330.44502 -330.44502 0.32688369 0.10405209 0.43371217 0.4428868 -330.44502 0 941900 -330.44502 -330.44502 0.010986544 0.014509348 0.0093148671 0.0091354156 -330.44502 0 942000 -330.44502 -330.44502 0.00058261673 0.0007506163 0.00079366308 0.00020357081 -330.44502 0 942100 -330.44502 -330.44502 4.8074004e-06 5.239637e-06 2.5296751e-05 -1.6114187e-05 -330.44502 0 942200 -330.44502 -330.44502 -8.6501441e-08 5.5631751e-07 -7.3846718e-07 -7.7354657e-08 -330.44502 0 942294 -330.44502 -330.44502 -2.740371e-08 -3.0720217e-08 -3.5866615e-08 -1.5624297e-08 -330.44502 0 Loop time of 1.12842 on 1 procs for 829 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443510836 -330.445020478 -330.445020478 Force two-norm initial, final = 0.616403 6.59777e-11 Force max component initial, final = 0.511241 4.44121e-11 Final line search alpha, max atom move = 1 4.44121e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96924 | 0.96924 | 0.96924 | 0.0 | 85.89 Neigh | 0.018511 | 0.018511 | 0.018511 | 0.0 | 1.64 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 3.10 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.1046 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 942294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942294 -330.477 -330.477 -157.6801 178.07766 -240.96762 -410.15034 -330.477 0 942300 -330.47802 -330.47802 221.23103 246.03493 184.55833 233.09983 -330.47802 0 942400 -330.47855 -330.47855 -17.516111 -10.786306 -23.669506 -18.092521 -330.47855 0 942500 -330.47856 -330.47856 0.20401024 -0.37636289 0.71110931 0.27728432 -330.47856 0 942600 -330.47856 -330.47856 -0.009132758 -0.014133961 0.004218176 -0.017482489 -330.47856 0 942700 -330.47856 -330.47856 -0.013239261 -0.011408605 -0.012661757 -0.01564742 -330.47856 0 942800 -330.47856 -330.47856 -8.1459613e-07 6.5586811e-07 -1.6430032e-07 -2.9353562e-06 -330.47856 0 942900 -330.47856 -330.47856 -6.5408348e-08 -9.5121988e-08 -4.4836453e-08 -5.6266602e-08 -330.47856 0 942926 -330.47856 -330.47856 6.2660268e-09 3.119712e-08 3.3332166e-09 -1.5732256e-08 -330.47856 0 Loop time of 0.789006 on 1 procs for 632 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476997098 -330.478561944 -330.478561944 Force two-norm initial, final = 0.64163 4.62022e-11 Force max component initial, final = 0.507814 3.86073e-11 Final line search alpha, max atom move = 1 3.86073e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65927 | 0.65927 | 0.65927 | 0.0 | 83.56 Neigh | 0.026267 | 0.026267 | 0.026267 | 0.0 | 3.33 Comm | 0.014612 | 0.014612 | 0.014612 | 0.0 | 1.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.08 Other | | 0.08811 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942926 -330.50451 -330.50451 -125.96844 205.18876 -254.75087 -328.34323 -330.50451 0 943000 -330.50557 -330.50557 -12.713889 -7.4583158 -33.027151 2.3437991 -330.50557 0 943100 -330.50561 -330.50561 -6.0274183 -3.0110394 -9.7012327 -5.3699829 -330.50561 0 943200 -330.50561 -330.50561 0.68207536 -0.13152789 1.2659978 0.91175615 -330.50561 0 943300 -330.50561 -330.50561 0.055260874 0.019135671 -0.05613148 0.20277843 -330.50561 0 943400 -330.50561 -330.50561 0.062190063 0.044981565 0.05174945 0.089839175 -330.50561 0 943500 -330.50561 -330.50561 0.00010578398 0.0013966909 -0.0014337091 0.00035437008 -330.50561 0 943577 -330.50561 -330.50561 -1.3218024e-05 5.3665411e-05 0.00012608026 -0.00021939974 -330.50561 0 Loop time of 1.03534 on 1 procs for 651 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 = -330.504506701 -330.505611041 -330.505611041 Force two-norm initial, final = 0.582712 3.58485e-07 Force max component initial, final = 0.406466 2.7164e-07 Final line search alpha, max atom move = 1 2.7164e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.874 | 0.874 | 0.874 | 0.0 | 84.42 Neigh | 0.0653 | 0.0653 | 0.0653 | 0.0 | 6.31 Comm | 0.032439 | 0.032439 | 0.032439 | 0.0 | 3.13 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.06284 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943577 -330.51888 -330.51888 -59.335407 229.52651 -250.49291 -157.03983 -330.51888 0 943600 -330.5192 -330.5192 -32.363623 -8.1679015 -47.796858 -41.126109 -330.5192 0 943700 -330.51925 -330.51925 -0.11147221 -0.075102601 -0.35621828 0.096904263 -330.51925 0 943800 -330.51926 -330.51926 1.2953917 1.6430309 0.75081013 1.4923341 -330.51926 0 943900 -330.51926 -330.51926 0.2052273 0.24131565 0.48704181 -0.11267556 -330.51926 0 944000 -330.51926 -330.51926 0.57273891 1.0546276 0.26153393 0.40205519 -330.51926 0 944100 -330.51926 -330.51926 0.17024508 0.10446495 0.20105563 0.20521467 -330.51926 0 944200 -330.51926 -330.51926 0.24089288 -0.15240316 0.58388637 0.29119544 -330.51926 0 944300 -330.51926 -330.51926 -0.010027182 0.070005954 -0.11685817 0.016770672 -330.51926 0 944400 -330.51926 -330.51926 0.029071945 0.056425503 0.041160239 -0.010369908 -330.51926 0 944484 -330.51926 -330.51926 5.8283382e-05 0.00077634645 -0.0014621636 0.0008606673 -330.51926 0 Loop time of 1.39504 on 1 procs for 907 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 = -330.518876188 -330.519256897 -330.519256897 Force two-norm initial, final = 0.466243 2.38124e-06 Force max component initial, final = 0.310054 1.81025e-06 Final line search alpha, max atom move = 1 1.81025e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 82.44 Neigh | 0.063434 | 0.063434 | 0.063434 | 0.0 | 4.55 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 4.74 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.07 Other | | 0.1141 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944484 -330.51302 -330.51302 26.629921 243.53941 -234.31035 70.660709 -330.51302 0 944500 -330.51319 -330.51319 -0.25157498 -2.9907465 3.445393 -1.2093715 -330.51319 0 944600 -330.51321 -330.51321 9.3037295 6.9957437 12.70005 8.2153952 -330.51321 0 944700 -330.51321 -330.51321 -0.45667785 -0.59683072 -0.45406112 -0.31914171 -330.51321 0 944800 -330.51321 -330.51321 -0.023976254 0.27761285 -0.074256628 -0.27528499 -330.51321 0 944900 -330.51321 -330.51321 0.21481181 0.12426647 0.26530196 0.25486702 -330.51321 0 945000 -330.51321 -330.51321 0.025602265 -0.011282373 0.07470262 0.013386549 -330.51321 0 945100 -330.51321 -330.51321 0.0066291653 -0.021002809 0.041874807 -0.00098450183 -330.51321 0 945200 -330.51321 -330.51321 0.016280855 -0.029362973 0.057523882 0.020681656 -330.51321 0 945300 -330.51321 -330.51321 9.3192009e-06 -9.0020691e-05 -8.3819315e-05 0.00020179761 -330.51321 0 945374 -330.51321 -330.51321 1.1666256e-06 1.228016e-06 1.315363e-06 9.5649765e-07 -330.51321 0 Loop time of 1.30229 on 1 procs for 890 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513018143 -330.513213548 -330.513213548 Force two-norm initial, final = 0.428489 2.56941e-09 Force max component initial, final = 0.301429 1.62862e-09 Final line search alpha, max atom move = 1 1.62862e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 87.71 Neigh | 0.029022 | 0.029022 | 0.029022 | 0.0 | 2.23 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 2.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.09352 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 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 : 945374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945374 -330.48056 -330.48056 193.87243 302.24559 -208.21457 487.58627 -330.48056 0 945400 -330.48252 -330.48252 48.068959 84.106748 36.424524 23.675605 -330.48252 0 945500 -330.48274 -330.48274 -2.2794584 -1.8962202 -4.2924112 -0.64974371 -330.48274 0 945600 -330.48274 -330.48274 0.1635424 0.33382383 0.3248214 -0.16801803 -330.48274 0 945700 -330.48274 -330.48274 0.68795113 1.6005338 0.24536285 0.2179567 -330.48274 0 945800 -330.48274 -330.48274 0.0020370235 0.0020072833 0.0021976338 0.0019061534 -330.48274 0 945833 -330.48274 -330.48274 3.5248676e-05 -0.00077958507 0.001135503 -0.00025017191 -330.48274 0 Loop time of 0.729987 on 1 procs for 459 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 = -330.48056328 -330.482740952 -330.482740952 Force two-norm initial, final = 0.774757 1.74718e-06 Force max component initial, final = 0.6035 1.40619e-06 Final line search alpha, max atom move = 1 1.40619e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58534 | 0.58534 | 0.58534 | 0.0 | 80.19 Neigh | 0.062747 | 0.062747 | 0.062747 | 0.0 | 8.60 Comm | 0.012152 | 0.012152 | 0.012152 | 0.0 | 1.66 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06922 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945833 -330.41806 -330.41806 402.55711 356.18836 -168.26091 1019.7439 -330.41806 0 945900 -330.42555 -330.42555 8.3410488 9.515064 7.9023598 7.6057228 -330.42555 0 946000 -330.4257 -330.4257 -1.7654494 -2.3306912 -5.7961995 2.8305425 -330.4257 0 946100 -330.4257 -330.4257 -0.23363079 -0.95878357 0.19402145 0.063869764 -330.4257 0 946200 -330.4257 -330.4257 0.53565138 1.0612192 -0.44647297 0.99220791 -330.4257 0 946300 -330.4257 -330.4257 0.67825484 1.2912369 0.38867442 0.35485324 -330.4257 0 946400 -330.4257 -330.4257 0.30552766 0.092849199 0.28660636 0.53712743 -330.4257 0 946500 -330.4257 -330.4257 0.092621305 0.16137884 0.0053681113 0.11111696 -330.4257 0 946600 -330.4257 -330.4257 0.04402415 0.15132281 0.00053655253 -0.019786911 -330.4257 0 946700 -330.4257 -330.4257 0.00056149646 0.0040361467 0.0017304403 -0.0040820976 -330.4257 0 946800 -330.4257 -330.4257 -0.0027191447 -0.004656411 -0.0034977845 -3.2386083e-06 -330.4257 0 946900 -330.4257 -330.4257 -9.0962859e-05 -7.1526944e-05 -0.0001124715 -8.8890134e-05 -330.4257 0 947000 -330.4257 -330.4257 5.9441946e-07 4.2846336e-07 3.3326049e-07 1.0215345e-06 -330.4257 0 947043 -330.4257 -330.4257 -9.4703567e-10 -1.9572477e-08 2.8145461e-08 -1.1414091e-08 -330.4257 0 Loop time of 1.79504 on 1 procs for 1210 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 = -330.418064424 -330.425700477 -330.425700477 Force two-norm initial, final = 1.39838 6.95058e-11 Force max component initial, final = 1.26236 3.48638e-11 Final line search alpha, max atom move = 1 3.48638e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 86.51 Neigh | 0.05985 | 0.05985 | 0.05985 | 0.0 | 3.33 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 1.55 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.06 Other | | 0.1531 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947043 -330.33472 -330.33472 500.53094 302.43628 -121.65841 1320.8149 -330.33472 0 947100 -330.34644 -330.34644 -3.1702365 -3.3146204 -2.7247782 -3.4713108 -330.34644 0 947200 -330.34667 -330.34667 1.451593 -3.063644 3.6315032 3.7869197 -330.34667 0 947300 -330.34668 -330.34668 0.69598094 0.4834942 0.84843475 0.75601386 -330.34668 0 947400 -330.34668 -330.34668 0.10563697 0.15138444 0.063353051 0.10217342 -330.34668 0 947418 -330.34668 -330.34668 0.0075582711 -0.010400522 -0.0058141938 0.038889529 -330.34668 0 Loop time of 0.647926 on 1 procs for 375 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334720991 -330.346677103 -330.346677103 Force two-norm initial, final = 1.74574 5.10748e-05 Force max component initial, final = 1.63553 4.81392e-05 Final line search alpha, max atom move = 1 4.81392e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49341 | 0.49341 | 0.49341 | 0.0 | 76.15 Neigh | 0.086366 | 0.086366 | 0.086366 | 0.0 | 13.33 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 3.57 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.06 Other | | 0.0446 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947418 -330.23936 -330.23936 532.39523 214.80012 -76.466233 1458.8518 -330.23936 0 947500 -330.25325 -330.25325 -3.5100496 1.2699996 1.6470501 -13.447198 -330.25325 0 947600 -330.25341 -330.25341 -0.60706455 -1.5365071 0.22175703 -0.50644358 -330.25341 0 947700 -330.25342 -330.25342 1.4369795 1.2739185 2.3465167 0.69050335 -330.25342 0 947800 -330.25342 -330.25342 0.0049646481 0.034743393 -0.020446708 0.00059725872 -330.25342 0 947900 -330.25342 -330.25342 0.00010126294 -0.001686397 0.0017834681 0.00020671774 -330.25342 0 948000 -330.25342 -330.25342 4.8858052e-06 1.1115282e-05 -6.7818231e-08 3.6099522e-06 -330.25342 0 948100 -330.25342 -330.25342 3.1118469e-08 2.9730431e-08 2.7036468e-08 3.6588509e-08 -330.25342 0 948162 -330.25342 -330.25342 -4.9877237e-10 4.6923123e-10 -7.1143945e-09 5.1488462e-09 -330.25342 0 Loop time of 1.17916 on 1 procs for 744 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 = -330.239359421 -330.253417169 -330.253417169 Force two-norm initial, final = 1.89802 1.20087e-11 Force max component initial, final = 1.80708 8.81708e-12 Final line search alpha, max atom move = 1 8.81708e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98626 | 0.98626 | 0.98626 | 0.0 | 83.64 Neigh | 0.074229 | 0.074229 | 0.074229 | 0.0 | 6.30 Comm | 0.035142 | 0.035142 | 0.035142 | 0.0 | 2.98 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.08266 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948162 -330.1392 -330.1392 539.36631 142.5087 -33.312472 1508.9027 -330.1392 0 948200 -330.15319 -330.15319 -61.6566 -84.077309 -52.159989 -48.732501 -330.15319 0 948300 -330.15374 -330.15374 -5.9712307 -7.7756681 -3.0690021 -7.0690219 -330.15374 0 948400 -330.15375 -330.15375 1.688567 1.4368746 2.0999451 1.5288813 -330.15375 0 948500 -330.15375 -330.15375 0.7259421 0.55398583 1.0486901 0.5751503 -330.15375 0 948600 -330.15375 -330.15375 0.001158774 0.00769985 -0.0075418451 0.0033183171 -330.15375 0 948699 -330.15375 -330.15375 -0.0067499407 -0.0095483607 -0.0045272818 -0.0061741795 -330.15375 0 Loop time of 0.842288 on 1 procs for 537 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13919503 -330.153749668 -330.153749668 Force two-norm initial, final = 1.94965 1.55098e-05 Force max component initial, final = 1.86977 1.18393e-05 Final line search alpha, max atom move = 1 1.18393e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67739 | 0.67739 | 0.67739 | 0.0 | 80.42 Neigh | 0.071937 | 0.071937 | 0.071937 | 0.0 | 8.54 Comm | 0.030503 | 0.030503 | 0.030503 | 0.0 | 3.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.06 Other | | 0.06188 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948699 -330.04082 -330.04082 534.57483 98.224626 4.7389034 1500.7609 -330.04082 0 948700 -330.04172 -330.04172 -496.46392 -671.09213 -704.09409 -114.20554 -330.04172 0 948800 -330.05471 -330.05471 -11.328359 -31.792078 8.7115422 -10.904541 -330.05471 0 948900 -330.05473 -330.05473 -0.38671847 -0.64941495 -0.2691449 -0.24159557 -330.05473 0 949000 -330.05473 -330.05473 -0.45400532 -0.97430351 -0.38654519 -0.0011672424 -330.05473 0 949100 -330.05473 -330.05473 -0.27906689 -0.26794777 -0.26818535 -0.30106756 -330.05473 0 949200 -330.05473 -330.05473 0.0053217235 0.022669634 -0.010351753 0.0036472894 -330.05473 0 949300 -330.05473 -330.05473 5.5621932e-05 4.0039417e-05 -7.2135262e-05 0.00019896164 -330.05473 0 949387 -330.05473 -330.05473 -2.3777607e-05 -3.2528571e-05 -2.3132179e-05 -1.5672072e-05 -330.05473 0 Loop time of 1.03193 on 1 procs for 688 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 = -330.040823443 -330.054729349 -330.054729349 Force two-norm initial, final = 1.93353 6.64457e-08 Force max component initial, final = 1.8604 4.03491e-08 Final line search alpha, max atom move = 1 4.03491e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85038 | 0.85038 | 0.85038 | 0.0 | 82.41 Neigh | 0.070634 | 0.070634 | 0.070634 | 0.0 | 6.84 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 3.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.06 Other | | 0.07765 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949387 -329.94932 -329.94932 510.2128 64.561321 28.797388 1437.2797 -329.94932 0 949400 -329.96024 -329.96024 -21.686045 65.443745 51.930987 -182.43287 -329.96024 0 949500 -329.96164 -329.96164 6.7085553 1.8941805 5.2923629 12.939122 -329.96164 0 949600 -329.96165 -329.96165 1.3289295 2.1372643 0.33074374 1.5187805 -329.96165 0 949700 -329.96165 -329.96165 0.30157337 0.16730237 -0.020945835 0.75836356 -329.96165 0 949800 -329.96165 -329.96165 0.057363627 0.083911307 -0.2114451 0.29962467 -329.96165 0 949900 -329.96165 -329.96165 0.056897729 -0.073341044 0.17480984 0.069224394 -329.96165 0 950000 -329.96165 -329.96165 0.0031459995 0.0068999742 0.0057221808 -0.0031841564 -329.96165 0 950100 -329.96165 -329.96165 -0.072203703 -0.041763135 -0.087107993 -0.087739981 -329.96165 0 950200 -329.96165 -329.96165 -0.0001610273 -0.00017734334 -0.00019650097 -0.00010923758 -329.96165 0 950300 -329.96165 -329.96165 -3.6766418e-07 -1.2762118e-06 6.9016415e-06 -6.7284222e-06 -329.96165 0 950400 -329.96165 -329.96165 -1.6989579e-08 5.1729297e-09 -2.1576742e-08 -3.4564926e-08 -329.96165 0 950446 -329.96165 -329.96165 -5.8543349e-08 -5.3149729e-08 -2.389968e-08 -9.8580638e-08 -329.96165 0 Loop time of 1.27257 on 1 procs for 1059 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949315338 -329.961652363 -329.961652363 Force two-norm initial, final = 1.84893 1.42346e-10 Force max component initial, final = 1.78243 1.22231e-10 Final line search alpha, max atom move = 1 1.22231e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 82.70 Neigh | 0.057428 | 0.057428 | 0.057428 | 0.0 | 4.51 Comm | 0.069495 | 0.069495 | 0.069495 | 0.0 | 5.46 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.08 Other | | 0.09201 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950446 -329.86713 -329.86713 460.33668 22.937023 35.147463 1322.9256 -329.86713 0 950500 -329.87714 -329.87714 -33.226944 -101.71456 -21.26984 23.303567 -329.87714 0 950600 -329.87729 -329.87729 6.0940105 3.8726575 4.928701 9.4806729 -329.87729 0 950700 -329.8773 -329.8773 0.74452617 1.6603454 0.66689268 -0.093659517 -329.8773 0 950800 -329.8773 -329.8773 0.045102328 0.1079471 0.04397854 -0.016618658 -329.8773 0 950900 -329.8773 -329.8773 -0.074065371 -0.13257311 0.1990314 -0.2886544 -329.8773 0 951000 -329.8773 -329.8773 -0.12742721 -0.15480461 -0.040869264 -0.18660777 -329.8773 0 951100 -329.8773 -329.8773 -0.0044512646 -0.0037376434 -0.0040829386 -0.0055332117 -329.8773 0 951200 -329.8773 -329.8773 -0.012412419 -0.013374896 -0.010843101 -0.01301926 -329.8773 0 951300 -329.8773 -329.8773 -0.0013040877 -0.0013998596 -0.0012031122 -0.0013092912 -329.8773 0 951400 -329.8773 -329.8773 -4.1394783e-07 -6.5380172e-07 -5.4028462e-07 -4.7757159e-08 -329.8773 0 951500 -329.8773 -329.8773 -2.0846753e-08 -1.2486726e-08 1.8025811e-08 -6.8079343e-08 -329.8773 0 951533 -329.8773 -329.8773 -1.9423075e-09 7.5335966e-09 4.5673357e-09 -1.7927855e-08 -329.8773 0 Loop time of 1.46435 on 1 procs for 1087 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.867128924 -329.877300043 -329.877300043 Force two-norm initial, final = 1.69983 2.5706e-11 Force max component initial, final = 1.64127 2.22386e-11 Final line search alpha, max atom move = 1 2.22386e-11 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 83.98 Neigh | 0.042064 | 0.042064 | 0.042064 | 0.0 | 2.87 Comm | 0.025773 | 0.025773 | 0.025773 | 0.0 | 1.76 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.07 Other | | 0.1655 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951533 -329.88403 -329.88403 -35.558182 -13.516871 14.908202 -108.06588 -329.88403 0 951600 -329.8841 -329.8841 -1.6289721 2.6038511 -3.6445243 -3.8462432 -329.8841 0 951700 -329.8841 -329.8841 0.061500473 -0.10044769 0.065029866 0.21991925 -329.8841 0 951800 -329.8841 -329.8841 -0.00064889563 -0.0005043638 -0.0036665418 0.0022242186 -329.8841 0 951900 -329.8841 -329.8841 -7.3382403e-08 -2.1352374e-06 -2.2250069e-06 4.1400971e-06 -329.8841 0 951907 -329.8841 -329.8841 -8.6071514e-06 2.1573987e-05 2.3736972e-05 -7.1132414e-05 -329.8841 0 Loop time of 0.527494 on 1 procs for 374 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884029381 -329.884098329 -329.884098329 Force two-norm initial, final = 0.140438 9.82308e-08 Force max component initial, final = 0.134119 8.82832e-08 Final line search alpha, max atom move = 1 8.82832e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47982 | 0.47982 | 0.47982 | 0.0 | 90.96 Neigh | 0.002677 | 0.002677 | 0.002677 | 0.0 | 0.51 Comm | 0.0077868 | 0.0077868 | 0.0077868 | 0.0 | 1.48 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.06 Other | | 0.03681 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 951907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951907 -329.80145 -329.80145 397.75147 -19.43514 38.035124 1174.6544 -329.80145 0 952000 -329.80929 -329.80929 -5.0615021 -5.7946157 -0.20249075 -9.1873999 -329.80929 0 952100 -329.80934 -329.80934 3.4882324 4.7134236 2.0481009 3.7031727 -329.80934 0 952200 -329.80934 -329.80934 0.23667579 -0.44175949 1.4014459 -0.24965905 -329.80934 0 952300 -329.80934 -329.80934 0.035567207 -0.078113424 0.067429548 0.1173855 -329.80934 0 952400 -329.80934 -329.80934 -0.0017953967 -0.0036302167 -0.0079396898 0.0061837164 -329.80934 0 952500 -329.80934 -329.80934 -0.00029167834 -0.00077595589 -0.0005036758 0.00040459668 -329.80934 0 952600 -329.80934 -329.80934 -1.589331e-05 -1.8397845e-05 -1.8739651e-05 -1.0542434e-05 -329.80934 0 952700 -329.80934 -329.80934 1.0953086e-09 9.2540209e-09 1.2179432e-09 -7.1860382e-09 -329.80934 0 952773 -329.80934 -329.80934 -1.7573064e-08 2.0436618e-08 -2.0477258e-08 -5.2678552e-08 -329.80934 0 Loop time of 1.31395 on 1 procs for 866 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.801446237 -329.809339972 -329.809339972 Force two-norm initial, final = 1.50898 7.59326e-11 Force max component initial, final = 1.45781 6.53684e-11 Final line search alpha, max atom move = 1 6.53684e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 86.87 Neigh | 0.077409 | 0.077409 | 0.077409 | 0.0 | 5.89 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 1.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.07288 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952773 -329.7385 -329.7385 333.38451 -48.095394 34.597704 1013.6512 -329.7385 0 952800 -329.744 -329.744 42.497575 75.129807 -14.873598 67.236516 -329.744 0 952900 -329.7443 -329.7443 -5.4081709 -8.5447596 1.2793216 -8.9590749 -329.7443 0 953000 -329.7443 -329.7443 -0.43243033 0.29304389 -1.0434291 -0.54690577 -329.7443 0 953100 -329.7443 -329.7443 -0.54137963 -1.0655356 0.49871056 -1.0573139 -329.7443 0 953200 -329.7443 -329.7443 -0.00032049404 -0.0062352103 0.0028965626 0.0023771656 -329.7443 0 953300 -329.7443 -329.7443 -0.0082785839 -0.0071649207 -0.0055586702 -0.012112161 -329.7443 0 953400 -329.7443 -329.7443 -0.0056099965 -0.0059317037 -0.012669824 0.0017715379 -329.7443 0 953500 -329.7443 -329.7443 -0.0011745942 0.00054444742 -0.0034365401 -0.00063168993 -329.7443 0 953600 -329.7443 -329.7443 -5.3111632e-07 -4.7141454e-07 -4.0278463e-07 -7.1914977e-07 -329.7443 0 953697 -329.7443 -329.7443 -1.1757406e-08 -1.8388069e-08 -2.0002481e-08 3.1183311e-09 -329.7443 0 Loop time of 0.975327 on 1 procs for 924 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738496123 -329.744304517 -329.744304517 Force two-norm initial, final = 1.3031 3.4198e-11 Force max component initial, final = 1.2584 2.4838e-11 Final line search alpha, max atom move = 1 2.4838e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79331 | 0.79331 | 0.79331 | 0.0 | 81.34 Neigh | 0.049962 | 0.049962 | 0.049962 | 0.0 | 5.12 Comm | 0.037009 | 0.037009 | 0.037009 | 0.0 | 3.79 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.094 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953697 -329.68501 -329.68501 272.15104 -60.016082 31.310382 845.15881 -329.68501 0 953700 -329.68561 -329.68561 357.31613 287.65168 239.67783 544.61889 -329.68561 0 953800 -329.68902 -329.68902 -1.9284979 6.2827143 -16.558008 4.4897999 -329.68902 0 953900 -329.68903 -329.68903 -0.2938936 -0.32085229 -0.29856134 -0.26226717 -329.68903 0 954000 -329.68903 -329.68903 -0.13717846 -0.31564556 0.052339188 -0.14822901 -329.68903 0 954100 -329.68903 -329.68903 -0.0021741457 0.0483866 -0.023510894 -0.031398143 -329.68903 0 954200 -329.68903 -329.68903 -0.13135219 -0.16177953 -0.11211798 -0.12015905 -329.68903 0 954300 -329.68903 -329.68903 0.00015425455 0.0089052956 0.0014491839 -0.0098917158 -329.68903 0 954400 -329.68903 -329.68903 -6.3010903e-05 -0.00025315106 -6.1898623e-06 7.0308211e-05 -329.68903 0 954447 -329.68903 -329.68903 4.9747065e-07 9.9044344e-06 -8.3887093e-06 -2.3313126e-08 -329.68903 0 Loop time of 0.58274 on 1 procs for 750 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.685010417 -329.689030432 -329.689030432 Force two-norm initial, final = 1.08787 1.76226e-08 Force max component initial, final = 1.04952 1.23037e-08 Final line search alpha, max atom move = 1 1.23037e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48284 | 0.48284 | 0.48284 | 0.0 | 82.86 Neigh | 0.026246 | 0.026246 | 0.026246 | 0.0 | 4.50 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 3.14 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.12 Other | | 0.0545 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 63 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 : 954447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954447 -329.64111 -329.64111 215.59007 -54.633262 26.892848 674.51062 -329.64111 0 954500 -329.64363 -329.64363 -4.6547712 -5.9531477 1.3335574 -9.3447233 -329.64363 0 954600 -329.64368 -329.64368 0.14050651 -0.20206035 0.14908303 0.47449686 -329.64368 0 954700 -329.64368 -329.64368 -0.40135232 -0.007346219 0.090142617 -1.2868533 -329.64368 0 954800 -329.64368 -329.64368 0.0045405934 0.18280294 0.2945031 -0.46368427 -329.64368 0 954900 -329.64368 -329.64368 0.01272243 -0.13167846 0.012251564 0.15759419 -329.64368 0 955000 -329.64368 -329.64368 0.12336332 0.12432762 0.21278796 0.032974382 -329.64368 0 955100 -329.64368 -329.64368 0.012794929 0.029974603 0.012165223 -0.0037550398 -329.64368 0 955200 -329.64368 -329.64368 0.0032969646 0.0044273315 0.0028890167 0.0025745456 -329.64368 0 955283 -329.64368 -329.64368 -1.246463e-05 -8.8146509e-05 -2.1466862e-05 7.221948e-05 -329.64368 0 Loop time of 0.8148 on 1 procs for 836 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.641114316 -329.643682322 -329.643682322 Force two-norm initial, final = 0.868912 1.73712e-07 Force max component initial, final = 0.837798 1.09517e-07 Final line search alpha, max atom move = 1 1.09517e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65767 | 0.65767 | 0.65767 | 0.0 | 80.72 Neigh | 0.04585 | 0.04585 | 0.04585 | 0.0 | 5.63 Comm | 0.028829 | 0.028829 | 0.028829 | 0.0 | 3.54 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.10 Other | | 0.08148 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955283 -329.60721 -329.60721 164.74888 -31.727094 20.436023 505.53771 -329.60721 0 955300 -329.60853 -329.60853 -42.086396 -30.081676 -102.91761 6.7400976 -329.60853 0 955400 -329.60867 -329.60867 -0.89112256 -0.6862388 -1.2447286 -0.74240031 -329.60867 0 955500 -329.60867 -329.60867 0.026670012 0.36691573 -0.109574 -0.1773317 -329.60867 0 955600 -329.60867 -329.60867 0.017444052 0.10601366 0.11887239 -0.17255389 -329.60867 0 955700 -329.60867 -329.60867 -0.020843451 -0.019775297 -0.029128428 -0.013626627 -329.60867 0 955800 -329.60867 -329.60867 -0.00022736693 -0.0002819257 -0.00018941343 -0.00021076165 -329.60867 0 955900 -329.60867 -329.60867 -9.4296674e-06 -5.1473367e-05 -2.4876588e-05 4.8060953e-05 -329.60867 0 955935 -329.60867 -329.60867 2.5498461e-06 2.4882343e-06 2.0148859e-06 3.1464182e-06 -329.60867 0 Loop time of 0.704133 on 1 procs for 652 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.607212052 -329.608670668 -329.608670668 Force two-norm initial, final = 0.650555 6.01074e-09 Force max component initial, final = 0.628037 3.9087e-09 Final line search alpha, max atom move = 1 3.9087e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56614 | 0.56614 | 0.56614 | 0.0 | 80.40 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 6.46 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 2.36 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.07517 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955935 -329.58405 -329.58405 116.98009 -0.46092188 12.813727 338.58746 -329.58405 0 956000 -329.58471 -329.58471 3.3228596 1.8223676 3.4470252 4.6991859 -329.58471 0 956100 -329.58472 -329.58472 0.085223488 -0.064339843 0.28020413 0.039806178 -329.58472 0 956200 -329.58472 -329.58472 0.0021286366 0.036878082 0.039692382 -0.070184555 -329.58472 0 956300 -329.58472 -329.58472 0.033595979 0.077261231 0.22223165 -0.19870494 -329.58472 0 956323 -329.58472 -329.58472 0.0077268231 0.0031362948 0.025342817 -0.0052986429 -329.58472 0 Loop time of 0.491114 on 1 procs for 388 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584053262 -329.584723444 -329.584723444 Force two-norm initial, final = 0.435072 5.43922e-05 Force max component initial, final = 0.420694 3.14916e-05 Final line search alpha, max atom move = 1 3.14916e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4148 | 0.4148 | 0.4148 | 0.0 | 84.46 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.99 Comm | 0.0097687 | 0.0097687 | 0.0097687 | 0.0 | 1.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.08 Other | | 0.0465 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 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 : 956323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956323 -329.5725 -329.5725 62.837434 14.3591 5.506073 168.64713 -329.5725 0 956400 -329.57268 -329.57268 0.54056152 1.120856 1.4801916 -0.97936301 -329.57268 0 956500 -329.57268 -329.57268 0.2236944 0.29954675 0.115473 0.25606344 -329.57268 0 956600 -329.57268 -329.57268 0.084441248 -0.0097355751 0.042206319 0.220853 -329.57268 0 956700 -329.57268 -329.57268 -0.0023623261 -0.0011429559 -0.0042511863 -0.0016928359 -329.57268 0 956800 -329.57268 -329.57268 -2.6583613e-06 5.1728956e-05 1.5568327e-05 -7.5272367e-05 -329.57268 0 956851 -329.57268 -329.57268 2.9940744e-06 2.2325795e-06 3.7471231e-06 3.0025206e-06 -329.57268 0 Loop time of 0.419481 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.572500144 -329.572679932 -329.572679932 Force two-norm initial, final = 0.217871 6.58824e-09 Force max component initial, final = 0.209566 4.65659e-09 Final line search alpha, max atom move = 1 4.65659e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35022 | 0.35022 | 0.35022 | 0.0 | 83.49 Neigh | 0.01481 | 0.01481 | 0.01481 | 0.0 | 3.53 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 3.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.13 Other | | 0.04065 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 956851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956851 -329.57303 -329.57303 -2.2718807 0.30350135 -1.3339573 -5.7851863 -329.57303 0 956900 -329.57304 -329.57304 -0.063654255 -0.49150384 0.20779544 0.092745642 -329.57304 0 957000 -329.57304 -329.57304 0.081953715 0.095679659 0.088427145 0.061754341 -329.57304 0 957067 -329.57304 -329.57304 0.00023786205 0.0013746893 -0.00039768893 -0.00026341422 -329.57304 0 Loop time of 0.165164 on 1 procs for 216 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 = -329.573028606 -329.573042683 -329.573042683 Force two-norm initial, final = 0.0173634 9.51153e-06 Force max component initial, final = 0.00718928 1.9618e-06 Final line search alpha, max atom move = 1 1.9618e-06 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14223 | 0.14223 | 0.14223 | 0.0 | 86.11 Neigh | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.95 Comm | 0.0049036 | 0.0049036 | 0.0049036 | 0.0 | 2.97 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.13 Other | | 0.01621 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 957067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957067 -329.58561 -329.58561 -65.416044 -13.462263 -8.2630798 -174.52279 -329.58561 0 957100 -329.5858 -329.5858 -1.3963905 -1.5304979 1.7043362 -4.3630098 -329.5858 0 957200 -329.58581 -329.58581 0.024523245 -0.20444119 0.21322116 0.064789765 -329.58581 0 957300 -329.58581 -329.58581 -0.0092867673 -0.17267219 0.21176747 -0.066955583 -329.58581 0 957400 -329.58581 -329.58581 0.0045310188 0.0040845455 0.0049701987 0.0045383122 -329.58581 0 957500 -329.58581 -329.58581 2.1719382e-06 -5.404041e-06 -1.5064607e-05 2.6984463e-05 -329.58581 0 957600 -329.58581 -329.58581 1.5135428e-07 -7.1858188e-08 2.362592e-07 2.8966182e-07 -329.58581 0 957657 -329.58581 -329.58581 -1.1168311e-08 -1.3180854e-08 -1.3604288e-08 -6.7197903e-09 -329.58581 0 Loop time of 0.462765 on 1 procs for 590 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 = -329.585611974 -329.585809046 -329.585809046 Force two-norm initial, final = 0.225337 2.73835e-11 Force max component initial, final = 0.21688 1.6905e-11 Final line search alpha, max atom move = 1 1.6905e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39117 | 0.39117 | 0.39117 | 0.0 | 84.53 Neigh | 0.013145 | 0.013145 | 0.013145 | 0.0 | 2.84 Comm | 0.014079 | 0.014079 | 0.014079 | 0.0 | 3.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.12 Other | | 0.04368 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 957657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957657 -329.60979 -329.60979 -114.63487 0.90334542 -15.748201 -329.05975 -329.60979 0 957700 -329.61046 -329.61046 -4.0748449 -2.8445524 -0.64457239 -8.7354098 -329.61046 0 957800 -329.61048 -329.61048 5.2607605 5.9229678 3.7214398 6.1378738 -329.61048 0 957883 -329.61048 -329.61048 0.016961463 -0.074872117 0.025603507 0.100153 -329.61048 0 Loop time of 0.311388 on 1 procs for 226 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.609794387 -329.610475243 -329.610475243 Force two-norm initial, final = 0.423092 0.000162406 Force max component initial, final = 0.408898 0.000124454 Final line search alpha, max atom move = 1 0.000124454 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24842 | 0.24842 | 0.24842 | 0.0 | 79.78 Neigh | 0.027417 | 0.027417 | 0.027417 | 0.0 | 8.80 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 4.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.07 Other | | 0.02074 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 957883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957883 -329.64482 -329.64482 -155.81798 29.906937 -23.223864 -474.13702 -329.64482 0 957900 -329.64611 -329.64611 -1.2124149 -3.2139044 22.341166 -22.764507 -329.64611 0 958000 -329.64625 -329.64625 -0.2496798 2.7216311 -1.2891653 -2.1815052 -329.64625 0 958100 -329.64625 -329.64625 -0.10741483 -0.019197148 -0.2119823 -0.091065033 -329.64625 0 958171 -329.64625 -329.64625 -0.017959285 -0.1170513 0.0010173639 0.062156078 -329.64625 0 Loop time of 0.295264 on 1 procs for 288 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 = -329.644820896 -329.646251947 -329.646251947 Force two-norm initial, final = 0.610572 0.000167057 Force max component initial, final = 0.58911 0.000145404 Final line search alpha, max atom move = 1 0.000145404 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22706 | 0.22706 | 0.22706 | 0.0 | 76.90 Neigh | 0.03189 | 0.03189 | 0.03189 | 0.0 | 10.80 Comm | 0.0079665 | 0.0079665 | 0.0079665 | 0.0 | 2.70 Output | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 0.02 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.10 Other | | 0.02799 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 958171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958171 -329.6901 -329.6901 -199.56045 48.959215 -29.183893 -618.45666 -329.6901 0 958200 -329.69244 -329.69244 69.283846 78.256531 56.117039 73.477968 -329.69244 0 958300 -329.69257 -329.69257 -1.9064443 -4.3556012 2.8608994 -4.2246309 -329.69257 0 958400 -329.69257 -329.69257 -1.0867629 -2.2356 0.51793593 -1.5426246 -329.69257 0 958500 -329.69257 -329.69257 -1.2600989 -2.7816531 0.28458188 -1.2832254 -329.69257 0 958600 -329.69258 -329.69258 -0.30174408 -0.5108256 -0.27979188 -0.11461476 -329.69258 0 958696 -329.69258 -329.69258 -0.00032798066 -0.00031877632 -0.00032598501 -0.00033918064 -329.69258 0 Loop time of 0.627134 on 1 procs for 525 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.69009963 -329.692575719 -329.692575719 Force two-norm initial, final = 0.796884 7.8491e-07 Force max component initial, final = 0.768311 4.21392e-07 Final line search alpha, max atom move = 1 4.21392e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49356 | 0.49356 | 0.49356 | 0.0 | 78.70 Neigh | 0.026464 | 0.026464 | 0.026464 | 0.0 | 4.22 Comm | 0.017138 | 0.017138 | 0.017138 | 0.0 | 2.73 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.08934 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958696 -329.74551 -329.74551 -249.00445 49.996726 -32.652884 -764.35719 -329.74551 0 958700 -329.74674 -329.74674 -653.26268 -1080.9874 -722.68382 -156.11681 -329.74674 0 958800 -329.74935 -329.74935 8.0129058 11.267105 6.8460947 5.9255178 -329.74935 0 958900 -329.74936 -329.74936 0.13436162 -0.0082090329 -0.11821811 0.52951201 -329.74936 0 959000 -329.74936 -329.74936 0.22291711 0.14887169 0.22929342 0.29058623 -329.74936 0 959100 -329.74936 -329.74936 0.13228 0.130066 0.17320104 0.093572969 -329.74936 0 959200 -329.74936 -329.74936 -4.6459352e-05 -0.00076489342 -0.00022469492 0.00085021028 -329.74936 0 959253 -329.74936 -329.74936 -0.00042265635 4.7275344e-05 -0.0010851407 -0.00023010365 -329.74936 0 Loop time of 0.649018 on 1 procs for 557 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.74551198 -329.749363177 -329.749363177 Force two-norm initial, final = 0.983294 1.40938e-06 Force max component initial, final = 0.949382 1.34754e-06 Final line search alpha, max atom move = 1 1.34754e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52071 | 0.52071 | 0.52071 | 0.0 | 80.23 Neigh | 0.063849 | 0.063849 | 0.063849 | 0.0 | 9.84 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 2.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.08 Other | | 0.04493 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959253 -329.81139 -329.81139 -302.25356 35.105849 -34.300269 -907.56627 -329.81139 0 959300 -329.81677 -329.81677 -5.2415608 -2.735129 -4.4539135 -8.5356399 -329.81677 0 959400 -329.81693 -329.81693 -13.787957 9.059498 -32.377365 -18.046005 -329.81693 0 959500 -329.81694 -329.81694 -0.050204751 -0.30909656 -1.1128881 1.2713704 -329.81694 0 959600 -329.81694 -329.81694 -0.02075079 -0.0064653388 -0.021581618 -0.034205414 -329.81694 0 959700 -329.81694 -329.81694 -2.3892542e-06 0.00037616329 -0.00039353353 1.020247e-05 -329.81694 0 959733 -329.81694 -329.81694 -0.00075707984 0.00013845593 -0.0016653508 -0.00074434465 -329.81694 0 Loop time of 0.582307 on 1 procs for 480 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 = -329.811393266 -329.816939269 -329.816939269 Force two-norm initial, final = 1.16535 3.20168e-06 Force max component initial, final = 1.12699 2.06743e-06 Final line search alpha, max atom move = 1 2.06743e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46355 | 0.46355 | 0.46355 | 0.0 | 79.61 Neigh | 0.037043 | 0.037043 | 0.037043 | 0.0 | 6.36 Comm | 0.019645 | 0.019645 | 0.019645 | 0.0 | 3.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.08 Other | | 0.0615 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959733 -329.88827 -329.88827 -354.75382 7.8921482 -35.480775 -1036.6728 -329.88827 0 959800 -329.89561 -329.89561 10.88188 17.457778 13.37907 1.8087938 -329.89561 0 959900 -329.89572 -329.89572 -2.3182253 -1.2446282 0.24241442 -5.9524622 -329.89572 0 960000 -329.89572 -329.89572 -0.18123352 -0.18095953 -0.16154034 -0.2012007 -329.89572 0 960100 -329.89572 -329.89572 -0.026895781 0.13522049 -0.01914591 -0.19676193 -329.89572 0 960200 -329.89572 -329.89572 -0.035514771 -0.056642241 -0.1531224 0.10322032 -329.89572 0 960267 -329.89572 -329.89572 0.0082932979 0.017771812 -0.0063633513 0.013471433 -329.89572 0 Loop time of 0.996058 on 1 procs for 534 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.888272034 -329.895716916 -329.895716916 Force two-norm initial, final = 1.33021 3.18591e-05 Force max component initial, final = 1.28693 2.2051e-05 Final line search alpha, max atom move = 1 2.2051e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8151 | 0.8151 | 0.8151 | 0.0 | 81.83 Neigh | 0.056422 | 0.056422 | 0.056422 | 0.0 | 5.66 Comm | 0.03161 | 0.03161 | 0.03161 | 0.0 | 3.17 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.0921 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960267 -329.97621 -329.97621 -397.40528 -23.505862 -34.571922 -1134.1381 -329.97621 0 960300 -329.98501 -329.98501 -33.622434 -23.512642 27.721206 -105.07587 -329.98501 0 960400 -329.98546 -329.98546 17.312582 54.033008 -6.0507904 3.9555289 -329.98546 0 960500 -329.98548 -329.98548 1.06567 1.4845229 0.19356453 1.5189224 -329.98548 0 960600 -329.98548 -329.98548 0.38581744 0.10764583 0.3863297 0.6634768 -329.98548 0 960700 -329.98548 -329.98548 0.45883303 0.42710534 0.33337994 0.6160138 -329.98548 0 960800 -329.98548 -329.98548 -0.0082750761 -0.042751713 0.025239824 -0.00731334 -329.98548 0 960900 -329.98548 -329.98548 -0.089770421 -0.031744919 -0.073533988 -0.16403236 -329.98548 0 960974 -329.98548 -329.98548 0.00025431281 0.00038283457 0.00023711971 0.00014298415 -329.98548 0 Loop time of 0.914969 on 1 procs for 707 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 = -329.976207464 -329.985480705 -329.985480705 Force two-norm initial, final = 1.45663 2.16035e-06 Force max component initial, final = 1.40744 6.35724e-07 Final line search alpha, max atom move = 1 6.35724e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.703 | 0.703 | 0.703 | 0.0 | 76.83 Neigh | 0.10698 | 0.10698 | 0.10698 | 0.0 | 11.69 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 4.29 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.09 Other | | 0.06482 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960974 -330.07368 -330.07368 -420.67772 -49.575251 -25.788042 -1186.6699 -330.07368 0 961000 -330.08384 -330.08384 -36.137415 -35.988787 -29.318057 -43.105399 -330.08384 0 961100 -330.08436 -330.08436 -13.506514 -25.528337 8.3842738 -23.37548 -330.08436 0 961200 -330.08437 -330.08437 -0.46322963 -0.9460698 -0.18474627 -0.25887281 -330.08437 0 961300 -330.08438 -330.08438 0.18936793 0.26160303 0.86015577 -0.55365503 -330.08438 0 961400 -330.08438 -330.08438 -0.025601696 -0.10663509 -0.035747123 0.065577127 -330.08438 0 961500 -330.08438 -330.08438 -0.012833732 -0.057264723 0.1176457 -0.098882174 -330.08438 0 961600 -330.08438 -330.08438 0.017640849 0.016479671 0.020369876 0.016073 -330.08438 0 961700 -330.08438 -330.08438 0.0018934694 0.0042932012 -0.0021903634 0.0035775704 -330.08438 0 961800 -330.08438 -330.08438 1.1821405e-07 7.2981442e-07 5.4212691e-07 -9.1729917e-07 -330.08438 0 961846 -330.08438 -330.08438 -1.7091221e-07 -2.3239993e-07 -9.9068124e-08 -1.8126858e-07 -330.08438 0 Loop time of 1.33118 on 1 procs for 872 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 = -330.073679545 -330.08437556 -330.08437556 Force two-norm initial, final = 1.527 7.05775e-10 Force max component initial, final = 1.47209 2.88132e-10 Final line search alpha, max atom move = 1 2.88132e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 86.27 Neigh | 0.043114 | 0.043114 | 0.043114 | 0.0 | 3.24 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 1.90 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.08 Other | | 0.1131 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961846 -330.17684 -330.17684 -422.17917 -71.076622 -4.6972166 -1190.7637 -330.17684 0 961900 -330.18809 -330.18809 -5.7953623 -3.7736097 -1.7480984 -11.864379 -330.18809 0 962000 -330.18829 -330.18829 -4.2592939 -3.949801 -5.7059842 -3.1220963 -330.18829 0 962100 -330.1883 -330.1883 -1.1856722 -1.4609833 -1.7591133 -0.33692007 -330.1883 0 962200 -330.1883 -330.1883 -1.8398486 -2.5144866 -5.0831516 2.0780924 -330.1883 0 962300 -330.1883 -330.1883 0.020943871 -0.2386099 0.13182687 0.16961465 -330.1883 0 962400 -330.1883 -330.1883 0.0012641679 -0.013181302 0.010361216 0.0066125897 -330.1883 0 962500 -330.1883 -330.1883 0.00047984036 0.00024835583 0.00036648126 0.000824684 -330.1883 0 962600 -330.1883 -330.1883 6.4157599e-07 -3.2693616e-05 5.9002262e-06 2.8718118e-05 -330.1883 0 962700 -330.1883 -330.1883 -1.9933516e-08 -4.9812726e-08 -2.2337964e-09 -7.7540262e-09 -330.1883 0 962730 -330.1883 -330.1883 2.118284e-09 1.1000185e-08 -1.9091321e-09 -2.7362003e-09 -330.1883 0 Loop time of 1.45839 on 1 procs for 884 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 = -330.176839846 -330.188298916 -330.188298916 Force two-norm initial, final = 1.53585 1.43691e-11 Force max component initial, final = 1.47661 1.3633e-11 Final line search alpha, max atom move = 1 1.3633e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 80.82 Neigh | 0.089711 | 0.089711 | 0.089711 | 0.0 | 6.15 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 1.60 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.1657 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962730 -330.27965 -330.27965 -403.46516 -96.732066 28.256755 -1141.9202 -330.27965 0 962800 -330.29086 -330.29086 -22.884388 -26.324006 -19.568094 -22.761063 -330.29086 0 962900 -330.29097 -330.29097 -0.9209554 -0.75136697 1.3088234 -3.3203226 -330.29097 0 963000 -330.29097 -330.29097 -0.32831868 -0.74821837 -1.4423742 1.2056366 -330.29097 0 963100 -330.29097 -330.29097 -0.00076461656 0.0058487452 -0.00055564682 -0.007586948 -330.29097 0 963200 -330.29097 -330.29097 -5.5482315e-05 -5.4829537e-05 -6.5150402e-05 -4.6467007e-05 -330.29097 0 963300 -330.29097 -330.29097 -8.7779342e-08 -1.0092563e-07 -6.9848538e-08 -9.2563854e-08 -330.29097 0 963314 -330.29097 -330.29097 -1.7714147e-09 1.4469272e-09 4.344829e-08 -5.0209461e-08 -330.29097 0 Loop time of 0.668023 on 1 procs for 584 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279646735 -330.290970856 -330.290970856 Force two-norm initial, final = 1.47806 8.35223e-11 Force max component initial, final = 1.41553 6.22574e-11 Final line search alpha, max atom move = 1 6.22574e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48432 | 0.48432 | 0.48432 | 0.0 | 72.50 Neigh | 0.061186 | 0.061186 | 0.061186 | 0.0 | 9.16 Comm | 0.045197 | 0.045197 | 0.045197 | 0.0 | 6.77 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.07658 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963314 -330.37444 -330.37444 -363.73966 -132.60379 67.893075 -1026.5083 -330.37444 0 963400 -330.38439 -330.38439 -3.5043542 12.436269 -10.294378 -12.654954 -330.38439 0 963500 -330.38445 -330.38445 3.1121706 3.012827 3.7536592 2.5700256 -330.38445 0 963600 -330.38445 -330.38445 0.27498775 0.67415794 0.21699907 -0.066193767 -330.38445 0 963700 -330.38445 -330.38445 -0.018630679 -0.0216717 -0.048000674 0.013780339 -330.38445 0 963800 -330.38445 -330.38445 -0.00085619814 7.0036876e-05 -0.00049303162 -0.0021455997 -330.38445 0 963900 -330.38445 -330.38445 0.0012015568 0.0012892608 0.00088182675 0.0014335828 -330.38445 0 964000 -330.38445 -330.38445 -1.2893765e-05 -1.2609227e-05 -1.6514126e-05 -9.5579423e-06 -330.38445 0 964100 -330.38445 -330.38445 -4.7926426e-09 5.6352973e-08 -3.8057396e-09 -6.6925161e-08 -330.38445 0 964103 -330.38445 -330.38445 7.6286506e-10 3.8166339e-09 6.9044925e-09 -8.4325313e-09 -330.38445 0 Loop time of 1.10378 on 1 procs for 789 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374443841 -330.384453507 -330.384453507 Force two-norm initial, final = 1.3387 2.05322e-11 Force max component initial, final = 1.27204 1.04527e-11 Final line search alpha, max atom move = 1 1.04527e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90693 | 0.90693 | 0.90693 | 0.0 | 82.17 Neigh | 0.037069 | 0.037069 | 0.037069 | 0.0 | 3.36 Comm | 0.050052 | 0.050052 | 0.050052 | 0.0 | 4.53 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.1087 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 84 Dangerous builds = 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 : 964103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964103 -330.45289 -330.45289 -293.39128 -169.48836 109.24135 -819.92684 -330.45289 0 964200 -330.46009 -330.46009 6.2148849 -3.693493 15.194661 7.1434866 -330.46009 0 964300 -330.46015 -330.46015 5.2324173 4.4107732 6.4264627 4.8600161 -330.46015 0 964400 -330.46015 -330.46015 1.1690828 2.0412781 1.5348976 -0.068927421 -330.46015 0 964500 -330.46015 -330.46015 0.24243407 0.24859688 0.2427027 0.23600263 -330.46015 0 964600 -330.46015 -330.46015 0.31700597 0.34685389 0.24887681 0.35528723 -330.46015 0 964700 -330.46015 -330.46015 0.049785778 0.27040486 -0.086487741 -0.034559787 -330.46015 0 964800 -330.46015 -330.46015 0.19814931 0.21723507 0.13553095 0.24168193 -330.46015 0 964900 -330.46015 -330.46015 0.0016030598 0.0074915332 -0.0016141089 -0.0010682449 -330.46015 0 965000 -330.46015 -330.46015 8.0548323e-06 2.460035e-05 -1.8352482e-05 1.7916628e-05 -330.46015 0 965100 -330.46015 -330.46015 6.0238983e-08 7.4854331e-08 6.0873262e-08 4.4989357e-08 -330.46015 0 965200 -330.46015 -330.46015 7.4701955e-10 1.1535734e-10 2.602196e-09 -4.7649473e-10 -330.46015 0 965210 -330.46015 -330.46015 1.1155832e-09 1.4964576e-09 1.6633251e-09 1.8696685e-10 -330.46015 0 Loop time of 1.54458 on 1 procs for 1107 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45288508 -330.460148124 -330.460148124 Force two-norm initial, final = 1.08989 6.52978e-12 Force max component initial, final = 1.01575 2.0596e-12 Final line search alpha, max atom move = 1 2.0596e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 77.69 Neigh | 0.12235 | 0.12235 | 0.12235 | 0.0 | 7.92 Comm | 0.045564 | 0.045564 | 0.045564 | 0.0 | 2.95 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.08 Other | | 0.1753 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965210 -330.50761 -330.50761 -179.92132 -182.54527 149.96615 -507.18484 -330.50761 0 965300 -330.51091 -330.51091 -1.2685813 20.165801 -26.022206 2.0506612 -330.51091 0 965400 -330.51095 -330.51095 -0.83279534 -0.55647738 -0.97563943 -0.96626922 -330.51095 0 965500 -330.51095 -330.51095 -0.40348148 -0.32125467 -0.84333975 -0.045850039 -330.51095 0 965600 -330.51095 -330.51095 -0.3638789 -0.46840692 -0.091656744 -0.53157303 -330.51095 0 965700 -330.51095 -330.51095 -0.075353519 -0.060796857 -0.018177386 -0.14708631 -330.51095 0 965800 -330.51095 -330.51095 -0.11110584 -0.15273628 -0.046662059 -0.13391918 -330.51095 0 965900 -330.51095 -330.51095 -0.28276184 -0.32901291 -0.38333322 -0.13593938 -330.51095 0 966000 -330.51095 -330.51095 0.0013164516 -0.005374885 -0.0015699411 0.010894181 -330.51095 0 966100 -330.51095 -330.51095 -0.011253318 -0.01108092 -0.010276544 -0.012402488 -330.51095 0 966129 -330.51095 -330.51095 0.036686309 0.031508362 0.037103243 0.041447323 -330.51095 0 Loop time of 1.28814 on 1 procs for 919 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.507608092 -330.510947091 -330.510947091 Force two-norm initial, final = 0.720341 7.97634e-05 Force max component initial, final = 0.628156 5.1344e-05 Final line search alpha, max atom move = 1 5.1344e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 83.05 Neigh | 0.041883 | 0.041883 | 0.041883 | 0.0 | 3.25 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 4.18 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.1214 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966129 -330.53489 -330.53489 -60.155876 -179.16763 184.9786 -186.2786 -330.53489 0 966200 -330.53545 -330.53545 -4.2735864 -10.104588 -4.2622458 1.5460749 -330.53545 0 966300 -330.53547 -330.53547 -0.29801254 0.36611736 -0.4112503 -0.84890467 -330.53547 0 966400 -330.53547 -330.53547 0.14929795 0.043763067 0.12719913 0.27693164 -330.53547 0 966498 -330.53547 -330.53547 1.0031912e-05 -0.00010490494 9.0951012e-05 4.4049665e-05 -330.53547 0 Loop time of 0.712523 on 1 procs for 369 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 = -330.534886843 -330.535470495 -330.535470495 Force two-norm initial, final = 0.401342 7.53171e-07 Force max component initial, final = 0.230669 2.47721e-07 Final line search alpha, max atom move = 1 2.47721e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58113 | 0.58113 | 0.58113 | 0.0 | 81.56 Neigh | 0.070004 | 0.070004 | 0.070004 | 0.0 | 9.82 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 1.64 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.07 Other | | 0.04915 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966498 -330.53696 -330.53696 4.0769386 -202.12306 208.60028 5.7535922 -330.53696 0 966500 -330.53703 -330.53703 3.4585364 12.212055 -5.0204288 3.1839831 -330.53703 0 966600 -330.53705 -330.53705 -0.094399753 -0.055235481 0.74327036 -0.97123414 -330.53705 0 966700 -330.53705 -330.53705 -0.00047090529 -0.001253035 -0.00040486366 0.00024518275 -330.53705 0 966800 -330.53705 -330.53705 1.7310933e-05 2.8795664e-05 2.4232342e-05 -1.0952074e-06 -330.53705 0 966900 -330.53705 -330.53705 -9.037631e-08 2.5471534e-07 -2.8480749e-07 -2.4103678e-07 -330.53705 0 967000 -330.53705 -330.53705 -6.7668516e-10 1.3739272e-09 -8.7436879e-10 -2.5296139e-09 -330.53705 0 967035 -330.53705 -330.53705 -1.6681462e-10 -2.8859847e-09 1.8443343e-09 5.4120653e-10 -330.53705 0 Loop time of 0.587193 on 1 procs for 537 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.536955304 -330.537052088 -330.537052088 Force two-norm initial, final = 0.360184 4.61136e-12 Force max component initial, final = 0.258294 3.57452e-12 Final line search alpha, max atom move = 1 3.57452e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50169 | 0.50169 | 0.50169 | 0.0 | 85.44 Neigh | 0.005089 | 0.005089 | 0.005089 | 0.0 | 0.87 Comm | 0.01522 | 0.01522 | 0.01522 | 0.0 | 2.59 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.11 Other | | 0.0644 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 967035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967035 -330.51927 -330.51927 69.77153 -217.65134 235.11248 191.85346 -330.51927 0 967100 -330.51976 -330.51976 -0.32889743 0.44521152 -1.122174 -0.30972986 -330.51976 0 967200 -330.51977 -330.51977 -0.77159429 -1.7180164 0.23109399 -0.82786046 -330.51977 0 967300 -330.51977 -330.51977 -0.40948979 -0.20364548 -0.50507014 -0.51975374 -330.51977 0 967400 -330.51977 -330.51977 0.083249737 0.08526364 0.083722015 0.080763557 -330.51977 0 967500 -330.51977 -330.51977 0.0030677432 -0.011641364 0.0054708494 0.015373745 -330.51977 0 967596 -330.51977 -330.51977 2.3523324e-05 0.00016561978 -0.00038465351 0.0002896037 -330.51977 0 Loop time of 1.0297 on 1 procs for 561 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519271023 -330.519765388 -330.519765388 Force two-norm initial, final = 0.468768 6.32867e-07 Force max component initial, final = 0.291123 4.7619e-07 Final line search alpha, max atom move = 1 4.7619e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87466 | 0.87466 | 0.87466 | 0.0 | 84.94 Neigh | 0.014723 | 0.014723 | 0.014723 | 0.0 | 1.43 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 5.82 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.07 Other | | 0.07965 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 967596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967596 -330.48784 -330.48784 123.05263 -218.40972 247.10182 340.46581 -330.48784 0 967600 -330.48807 -330.48807 -116.11354 -215.68951 -193.67528 61.024153 -330.48807 0 967700 -330.48902 -330.48902 -1.7407156 -3.4169871 6.7546787 -8.5598383 -330.48902 0 967800 -330.48903 -330.48903 -0.45780352 -1.1204618 0.027840763 -0.28078953 -330.48903 0 967900 -330.48903 -330.48903 -0.0036568311 -0.039291015 0.1631982 -0.13487768 -330.48903 0 968000 -330.48903 -330.48903 0.13473383 0.13731829 0.12123457 0.14564863 -330.48903 0 968100 -330.48903 -330.48903 -4.1578678e-05 0.00025545241 4.7841088e-05 -0.00042802954 -330.48903 0 968200 -330.48903 -330.48903 -1.8931931e-06 -1.2090987e-06 1.531321e-07 -4.6236127e-06 -330.48903 0 968300 -330.48903 -330.48903 5.3752196e-10 1.792904e-07 -1.6978167e-07 -7.8961652e-09 -330.48903 0 968400 -330.48903 -330.48903 -5.7179407e-08 -1.1348981e-07 1.6283022e-08 -7.4331437e-08 -330.48903 0 968434 -330.48903 -330.48903 -9.3395923e-09 -5.9000001e-09 -5.1336028e-09 -1.6985174e-08 -330.48903 0 Loop time of 1.04399 on 1 procs for 838 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487835143 -330.489031421 -330.489031421 Force two-norm initial, final = 0.601596 3.74532e-11 Force max component initial, final = 0.421597 2.10301e-11 Final line search alpha, max atom move = 1 2.10301e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82528 | 0.82528 | 0.82528 | 0.0 | 79.05 Neigh | 0.05805 | 0.05805 | 0.05805 | 0.0 | 5.56 Comm | 0.031915 | 0.031915 | 0.031915 | 0.0 | 3.06 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.08 Other | | 0.1277 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968434 -330.44945 -330.44945 141.72522 -205.19544 231.76507 398.60602 -330.44945 0 968500 -330.45094 -330.45094 -12.658173 -10.626892 -1.3137474 -26.033879 -330.45094 0 968600 -330.45096 -330.45096 1.3189184 5.0389951 -0.85500236 -0.22723759 -330.45096 0 968700 -330.45096 -330.45096 0.31422678 0.83391311 -0.16930714 0.27807437 -330.45096 0 968800 -330.45096 -330.45096 -0.18034241 -0.9249453 -0.32278306 0.70670113 -330.45096 0 968900 -330.45096 -330.45096 -0.19718375 -0.25243834 -0.18069374 -0.15841917 -330.45096 0 969000 -330.45096 -330.45096 -0.010603719 -0.014274228 -0.0039970289 -0.0135399 -330.45096 0 969100 -330.45096 -330.45096 -0.010369553 -0.022020524 -0.014721225 0.0056330897 -330.45096 0 969196 -330.45096 -330.45096 0.014167899 0.012765888 0.014751434 0.014986374 -330.45096 0 Loop time of 1.2911 on 1 procs for 762 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.449450437 -330.450959994 -330.450959994 Force two-norm initial, final = 0.64356 3.05051e-05 Force max component initial, final = 0.493635 1.85567e-05 Final line search alpha, max atom move = 1 1.85567e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1097 | 1.1097 | 1.1097 | 0.0 | 85.95 Neigh | 0.035664 | 0.035664 | 0.035664 | 0.0 | 2.76 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 1.47 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1258 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969196 -330.40975 -330.40975 139.50654 -171.4403 199.76725 390.19267 -330.40975 0 969200 -330.41001 -330.41001 -133.72526 -230.17588 -277.17957 106.17965 -330.41001 0 969300 -330.41114 -330.41114 -1.751728 -0.83814115 -3.3198711 -1.0971717 -330.41114 0 969400 -330.41114 -330.41114 0.2214593 0.5399431 -0.11136747 0.23580226 -330.41114 0 969500 -330.41114 -330.41114 0.24532284 0.5149881 0.026700102 0.19428031 -330.41114 0 969600 -330.41114 -330.41114 -0.0024190527 0.0035612766 0.0029727066 -0.013791141 -330.41114 0 969700 -330.41114 -330.41114 -2.2511391e-06 -2.4804729e-06 -2.615896e-06 -1.6570484e-06 -330.41114 0 969800 -330.41114 -330.41114 -4.3375678e-10 7.6013277e-09 -3.4997873e-08 2.6095275e-08 -330.41114 0 969849 -330.41114 -330.41114 -4.5334645e-08 -1.5735452e-08 -3.9175875e-08 -8.1092607e-08 -330.41114 0 Loop time of 1.15091 on 1 procs for 653 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409749796 -330.411143733 -330.411143733 Force two-norm initial, final = 0.60196 1.14141e-10 Force max component initial, final = 0.483263 1.00423e-10 Final line search alpha, max atom move = 1 1.00423e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96549 | 0.96549 | 0.96549 | 0.0 | 83.89 Neigh | 0.085847 | 0.085847 | 0.085847 | 0.0 | 7.46 Comm | 0.030271 | 0.030271 | 0.030271 | 0.0 | 2.63 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.06 Other | | 0.06846 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 50 Dangerous builds = 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 : 969849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969849 -330.37327 -330.37327 129.41585 -110.93002 159.92111 339.25647 -330.37327 0 969900 -330.3743 -330.3743 -37.352025 -16.392606 -36.213099 -59.45037 -330.3743 0 970000 -330.37432 -330.37432 1.820398 -1.3234028 3.6496178 3.134979 -330.37432 0 970100 -330.37432 -330.37432 0.82239752 0.65029386 2.0976229 -0.28072425 -330.37432 0 970200 -330.37432 -330.37432 0.11955124 0.15969378 0.083397397 0.11556255 -330.37432 0 970300 -330.37432 -330.37432 0.00036753438 -0.005243086 0.016420657 -0.010074968 -330.37432 0 970400 -330.37432 -330.37432 4.7784774e-06 2.7202087e-06 4.6167223e-05 -3.4552e-05 -330.37432 0 970500 -330.37432 -330.37432 6.6107084e-07 8.0739563e-07 1.667886e-06 -4.9206912e-07 -330.37432 0 970542 -330.37432 -330.37432 4.8092516e-08 7.0386876e-09 8.107002e-08 5.6168842e-08 -330.37432 0 Loop time of 1.10099 on 1 procs for 693 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373274185 -330.374318359 -330.374318359 Force two-norm initial, final = 0.501947 1.44128e-10 Force max component initial, final = 0.420217 1.00419e-10 Final line search alpha, max atom move = 1 1.00419e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87932 | 0.87932 | 0.87932 | 0.0 | 79.87 Neigh | 0.014476 | 0.014476 | 0.014476 | 0.0 | 1.31 Comm | 0.0325 | 0.0325 | 0.0325 | 0.0 | 2.95 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1739 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 34 Dangerous builds = 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 : 970542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970542 -330.34379 -330.34379 113.94389 -34.268573 116.06713 260.03311 -330.34379 0 970600 -330.34441 -330.34441 -4.2389431 -2.3006827 1.904253 -12.3204 -330.34441 0 970700 -330.34442 -330.34442 -0.037083726 0.10785316 -0.20148757 -0.017616771 -330.34442 0 970800 -330.34442 -330.34442 -0.090360298 0.031956188 0.038728385 -0.34176547 -330.34442 0 970900 -330.34442 -330.34442 0.021364362 -0.0060210307 0.051421334 0.018692784 -330.34442 0 970991 -330.34442 -330.34442 5.517078e-05 0.00022001483 0.00079221079 -0.00084671328 -330.34442 0 Loop time of 0.779285 on 1 procs for 449 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343793915 -330.344422495 -330.344422495 Force two-norm initial, final = 0.369866 2.87761e-06 Force max component initial, final = 0.322118 1.04884e-06 Final line search alpha, max atom move = 1 1.04884e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62368 | 0.62368 | 0.62368 | 0.0 | 80.03 Neigh | 0.049718 | 0.049718 | 0.049718 | 0.0 | 6.38 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 3.31 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.07 Other | | 0.0795 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 970991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970991 -330.32406 -330.32406 79.842806 16.244652 67.528783 155.75498 -330.32406 0 971000 -330.32428 -330.32428 -37.354437 -94.915256 -10.401329 -6.7467262 -330.32428 0 971100 -330.32431 -330.32431 0.42955671 -0.44334157 0.95104469 0.78096703 -330.32431 0 971200 -330.32431 -330.32431 -0.031381047 0.0057644588 -0.62485314 0.52494555 -330.32431 0 971300 -330.32431 -330.32431 -0.28691261 -0.1567602 -0.30186699 -0.40211065 -330.32431 0 971400 -330.32431 -330.32431 0.02067347 0.02598783 0.029201678 0.0068309024 -330.32431 0 971500 -330.32431 -330.32431 -5.5868044e-05 -0.00067785352 0.00041596386 9.4285531e-05 -330.32431 0 971545 -330.32431 -330.32431 3.8049705e-05 -0.00010108424 -0.00029769467 0.00051292802 -330.32431 0 Loop time of 0.845665 on 1 procs for 554 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324058421 -330.324311036 -330.324311036 Force two-norm initial, final = 0.22128 7.472e-07 Force max component initial, final = 0.19296 6.3545e-07 Final line search alpha, max atom move = 1 6.3545e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72212 | 0.72212 | 0.72212 | 0.0 | 85.39 Neigh | 0.025607 | 0.025607 | 0.025607 | 0.0 | 3.03 Comm | 0.032856 | 0.032856 | 0.032856 | 0.0 | 3.89 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Other | | 0.06442 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971545 -330.31537 -330.31537 17.820789 9.2420616 14.023742 30.196563 -330.31537 0 971600 -330.3154 -330.3154 -1.064023 -0.98700562 -0.42056944 -1.7844939 -330.3154 0 971700 -330.3154 -330.3154 -1.4169685 -2.2449084 -1.2461 -0.75989698 -330.3154 0 971800 -330.3154 -330.3154 -0.8408456 -1.2203632 -0.68799237 -0.61418125 -330.3154 0 971900 -330.3154 -330.3154 0.0051286654 0.0050215634 0.0052147243 0.0051497085 -330.3154 0 972000 -330.3154 -330.3154 1.8027554e-06 9.9101711e-06 -3.0978425e-06 -1.4040624e-06 -330.3154 0 972100 -330.3154 -330.3154 -4.9621596e-09 3.6908586e-09 -6.8694117e-09 -1.1707926e-08 -330.3154 0 972102 -330.3154 -330.3154 -6.4303384e-08 -8.1016855e-08 -4.7992991e-08 -6.3900306e-08 -330.3154 0 Loop time of 0.524198 on 1 procs for 557 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 = -330.315372142 -330.315402739 -330.315402739 Force two-norm initial, final = 0.0489178 1.41195e-10 Force max component initial, final = 0.0374119 1.00376e-10 Final line search alpha, max atom move = 1 1.00376e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45899 | 0.45899 | 0.45899 | 0.0 | 87.56 Neigh | 0.0080032 | 0.0080032 | 0.0080032 | 0.0 | 1.53 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 2.55 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.11 Other | | 0.04317 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 972102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972102 -330.31799 -330.31799 -56.402332 -26.696709 -40.754003 -101.75628 -330.31799 0 972200 -330.31806 -330.31806 0.018339728 -0.061708641 0.16171311 -0.044985285 -330.31806 0 972300 -330.31806 -330.31806 0.54134464 0.10879444 0.66898994 0.84624954 -330.31806 0 972400 -330.31806 -330.31806 0.12297591 0.30946601 0.095695525 -0.0362338 -330.31806 0 972500 -330.31806 -330.31806 0.016022311 -0.012575564 0.049996224 0.010646275 -330.31806 0 972600 -330.31806 -330.31806 0.2910787 0.19039141 0.19520714 0.48763754 -330.31806 0 972680 -330.31806 -330.31806 0.085034588 0.071745734 0.17018435 0.013173683 -330.31806 0 Loop time of 0.583714 on 1 procs for 578 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317986817 -330.318061005 -330.318061005 Force two-norm initial, final = 0.143215 0.000234196 Force max component initial, final = 0.126072 0.00021084 Final line search alpha, max atom move = 1 0.00021084 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4886 | 0.4886 | 0.4886 | 0.0 | 83.71 Neigh | 0.0097599 | 0.0097599 | 0.0097599 | 0.0 | 1.67 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 2.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.07151 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 972680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972680 -330.33165 -330.33165 -115.17576 -32.307427 -91.568752 -221.65112 -330.33165 0 972700 -330.33199 -330.33199 0.41202166 15.85011 -14.841748 0.22770326 -330.33199 0 972800 -330.33202 -330.33202 -0.96774085 -1.5643383 2.7939804 -4.1328646 -330.33202 0 972900 -330.33202 -330.33202 -0.76406095 -1.3134372 -1.9840017 1.0052561 -330.33202 0 973000 -330.33202 -330.33202 -0.5166496 -0.75662073 0.19771768 -0.99104576 -330.33202 0 973100 -330.33202 -330.33202 0.061310568 -0.0027194697 0.11977811 0.066873068 -330.33202 0 973109 -330.33202 -330.33202 -0.0040393722 -0.0046955451 -0.010162056 0.0027394845 -330.33202 0 Loop time of 0.502259 on 1 procs for 429 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.331652269 -330.33202357 -330.33202357 Force two-norm initial, final = 0.308355 2.82721e-05 Force max component initial, final = 0.274604 1.25885e-05 Final line search alpha, max atom move = 1 1.25885e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40032 | 0.40032 | 0.40032 | 0.0 | 79.70 Neigh | 0.018083 | 0.018083 | 0.018083 | 0.0 | 3.60 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 5.17 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.05738 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 973109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973109 -330.3552 -330.3552 -146.95723 15.863581 -136.45916 -320.2761 -330.3552 0 973200 -330.356 -330.356 2.0555832 1.9221189 1.8966369 2.3479939 -330.356 0 973300 -330.35601 -330.35601 0.057424707 -0.065958448 0.73750664 -0.49927407 -330.35601 0 973400 -330.35601 -330.35601 -0.10708795 -0.50464682 0.0093118549 0.17407111 -330.35601 0 973500 -330.35601 -330.35601 -0.010393853 0.10667813 -0.019259143 -0.11860054 -330.35601 0 973600 -330.35601 -330.35601 -0.00086678732 -0.0049920821 -0.00096473062 0.0033564507 -330.35601 0 973700 -330.35601 -330.35601 -0.00015464954 -0.00040568911 9.7788884e-05 -0.00015604839 -330.35601 0 973800 -330.35601 -330.35601 -1.7077467e-05 8.7000651e-06 -2.6104003e-05 -3.3828464e-05 -330.35601 0 973833 -330.35601 -330.35601 3.8415289e-07 3.9292067e-07 3.8427737e-07 3.7526064e-07 -330.35601 0 Loop time of 0.684957 on 1 procs for 724 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 = -330.355197913 -330.356007795 -330.356007795 Force two-norm initial, final = 0.444543 1.04226e-09 Force max component initial, final = 0.396752 4.8665e-10 Final line search alpha, max atom move = 1 4.8665e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57175 | 0.57175 | 0.57175 | 0.0 | 83.47 Neigh | 0.020037 | 0.020037 | 0.020037 | 0.0 | 2.93 Comm | 0.016786 | 0.016786 | 0.016786 | 0.0 | 2.45 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.09 Other | | 0.07561 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973833 -330.38619 -330.38619 -163.57787 84.921586 -176.40077 -399.25444 -330.38619 0 973900 -330.38744 -330.38744 -2.0655227 -1.9526403 -0.1454744 -4.0984534 -330.38744 0 974000 -330.38749 -330.38749 -0.42455168 0.68510022 -0.91701436 -1.0417409 -330.38749 0 974100 -330.38749 -330.38749 -0.15107491 -0.077081784 -0.19503086 -0.18111208 -330.38749 0 974171 -330.38749 -330.38749 0.0064753743 0.0089582934 -0.00043295452 0.010900784 -330.38749 0 Loop time of 0.562914 on 1 procs for 338 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.386185792 -330.387487212 -330.387487212 Force two-norm initial, final = 0.566306 3.63965e-05 Force max component initial, final = 0.494528 1.35034e-05 Final line search alpha, max atom move = 1 1.35034e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46247 | 0.46247 | 0.46247 | 0.0 | 82.16 Neigh | 0.054147 | 0.054147 | 0.054147 | 0.0 | 9.62 Comm | 0.0094593 | 0.0094593 | 0.0094593 | 0.0 | 1.68 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.06 Other | | 0.03645 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974171 -330.42133 -330.42133 -177.21714 136.98522 -213.00721 -455.62942 -330.42133 0 974200 -330.42294 -330.42294 -40.237946 -26.701065 -28.074299 -65.938473 -330.42294 0 974300 -330.42308 -330.42308 0.80701853 0.86700311 0.79028065 0.76377182 -330.42308 0 974400 -330.42309 -330.42309 0.015119061 -0.060237273 0.46030326 -0.3547088 -330.42309 0 974500 -330.42309 -330.42309 0.0030364694 0.020614658 -0.0027959774 -0.0087092721 -330.42309 0 974576 -330.42309 -330.42309 0.00014036429 0.00011372026 0.00010879121 0.0001985814 -330.42309 0 Loop time of 0.399519 on 1 procs for 405 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 = -330.421334495 -330.423085642 -330.423085642 Force two-norm initial, final = 0.662436 5.00552e-07 Force max component initial, final = 0.564278 2.4597e-07 Final line search alpha, max atom move = 1 2.4597e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31747 | 0.31747 | 0.31747 | 0.0 | 79.46 Neigh | 0.039943 | 0.039943 | 0.039943 | 0.0 | 10.00 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.93 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.10 Other | | 0.02994 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974576 -330.45664 -330.45664 -181.24417 168.58465 -243.44996 -468.8672 -330.45664 0 974600 -330.45832 -330.45832 59.925974 60.518277 65.717585 53.542059 -330.45832 0 974700 -330.45857 -330.45857 4.6790241 6.3794952 5.0347853 2.6227917 -330.45857 0 974800 -330.45858 -330.45858 1.6699194 2.1342896 1.0506363 1.8248322 -330.45858 0 974900 -330.45858 -330.45858 1.0470088 0.90789335 -0.38271191 2.615845 -330.45858 0 975000 -330.45858 -330.45858 -0.0043779551 -0.010747528 -0.0026663172 0.00027997959 -330.45858 0 975050 -330.45858 -330.45858 0.0060795762 -0.022135094 0.014176062 0.02619776 -330.45858 0 Loop time of 0.416892 on 1 procs for 474 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456636939 -330.458578591 -330.458578591 Force two-norm initial, final = 0.703173 4.77422e-05 Force max component initial, final = 0.580584 3.24453e-05 Final line search alpha, max atom move = 1 3.24453e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32168 | 0.32168 | 0.32168 | 0.0 | 77.16 Neigh | 0.046843 | 0.046843 | 0.046843 | 0.0 | 11.24 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 3.28 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.11 Other | | 0.03415 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975050 -330.48669 -330.48669 -157.89631 192.09246 -260.7685 -405.01289 -330.48669 0 975100 -330.48819 -330.48819 -11.887665 -25.881099 0.23915335 -10.021048 -330.48819 0 975200 -330.48828 -330.48828 1.2119105 0.031399688 0.59259058 3.0117414 -330.48828 0 975300 -330.48828 -330.48828 -0.67070295 -1.013502 -1.0690023 0.070395527 -330.48828 0 975400 -330.48828 -330.48828 -0.1143854 -0.00037648501 -0.069579178 -0.27320052 -330.48828 0 975500 -330.48828 -330.48828 -0.0059893697 0.16139993 -0.061146768 -0.11822127 -330.48828 0 975600 -330.48828 -330.48828 0.00038578779 0.0020281892 0.00029200495 -0.0011628308 -330.48828 0 975700 -330.48828 -330.48828 0.00099969557 0.00084326439 0.0013797235 0.00077609883 -330.48828 0 975800 -330.48828 -330.48828 -0.0010316704 -0.0012427943 -0.00076568537 -0.0010865315 -330.48828 0 975900 -330.48828 -330.48828 -5.230303e-09 7.8363612e-09 2.3856053e-08 -4.7383323e-08 -330.48828 0 975976 -330.48828 -330.48828 7.9964667e-10 -1.3109378e-09 1.9291364e-09 1.7807415e-09 -330.48828 0 Loop time of 0.964636 on 1 procs for 926 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486687982 -330.488277923 -330.488277923 Force two-norm initial, final = 0.655424 1.11059e-11 Force max component initial, final = 0.501435 2.85172e-12 Final line search alpha, max atom move = 1 2.85172e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81022 | 0.81022 | 0.81022 | 0.0 | 83.99 Neigh | 0.038116 | 0.038116 | 0.038116 | 0.0 | 3.95 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 3.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.08402 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975976 -330.5043 -330.5043 -92.825914 214.26818 -256.64411 -236.10181 -330.5043 0 976000 -330.50492 -330.50492 -1.8621185 -1.1643055 6.1392074 -10.561258 -330.50492 0 976100 -330.50501 -330.50501 0.53046379 0.53238165 0.38144913 0.67756058 -330.50501 0 976200 -330.50501 -330.50501 0.17101723 0.057177374 0.42452678 0.031347547 -330.50501 0 976300 -330.50501 -330.50501 0.094312457 0.055772709 0.16286109 0.064303571 -330.50501 0 976400 -330.50501 -330.50501 -0.5725326 -0.79629329 -0.58835774 -0.33294675 -330.50501 0 976500 -330.50501 -330.50501 -0.074274609 -0.19379956 -0.10868795 0.079663681 -330.50501 0 976600 -330.50501 -330.50501 -0.10626525 -0.13737499 -0.13439456 -0.047026211 -330.50501 0 976700 -330.50501 -330.50501 -0.2600704 -0.2387036 -0.22398176 -0.31752585 -330.50501 0 976800 -330.50501 -330.50501 0.005874857 0.0090449993 0.0026955528 0.005884019 -330.50501 0 976900 -330.50501 -330.50501 0.00018802151 0.0001557309 0.00025109769 0.00015723596 -330.50501 0 977000 -330.50501 -330.50501 2.8691904e-06 4.4316198e-06 -5.7495975e-06 9.9255489e-06 -330.50501 0 977037 -330.50501 -330.50501 1.4523579e-08 5.2174265e-07 -5.9612786e-07 1.1795594e-07 -330.50501 0 Loop time of 0.844434 on 1 procs for 1061 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 = -330.504304516 -330.505009782 -330.505009782 Force two-norm initial, final = 0.513185 1.05054e-09 Force max component initial, final = 0.317698 7.38078e-10 Final line search alpha, max atom move = 1 7.38078e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71437 | 0.71437 | 0.71437 | 0.0 | 84.60 Neigh | 0.024229 | 0.024229 | 0.024229 | 0.0 | 2.87 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 2.99 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.12 Other | | 0.07934 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977037 -330.50196 -330.50196 6.5003188 230.77197 -231.4232 20.152187 -330.50196 0 977100 -330.50212 -330.50212 -1.5057628 -1.4782208 -0.097856588 -2.941211 -330.50212 0 977200 -330.50213 -330.50213 -0.49533864 -0.82123951 1.054516 -1.7192924 -330.50213 0 977300 -330.50213 -330.50213 -0.50543779 -0.52214904 -0.58086369 -0.41330063 -330.50213 0 977400 -330.50213 -330.50213 -0.088185555 -0.16227431 -0.10631261 0.0040302575 -330.50213 0 977500 -330.50213 -330.50213 0.12127653 0.12604364 0.18923013 0.048555826 -330.50213 0 977600 -330.50213 -330.50213 0.042377415 0.037918226 -0.078671867 0.16788589 -330.50213 0 977700 -330.50213 -330.50213 0.038915744 0.014824744 0.069969552 0.031952935 -330.50213 0 977800 -330.50213 -330.50213 -0.025926046 -0.0020759402 -0.040120012 -0.035582187 -330.50213 0 977900 -330.50213 -330.50213 -0.00083711784 0.015012929 0.00023277198 -0.017757055 -330.50213 0 978000 -330.50213 -330.50213 0.00026338195 0.0013792018 0.00096773843 -0.0015567944 -330.50213 0 978021 -330.50213 -330.50213 -0.0071550021 -0.0060629366 -0.007908335 -0.0074937346 -330.50213 0 Loop time of 1.25804 on 1 procs for 984 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.501960569 -330.502125903 -330.502125903 Force two-norm initial, final = 0.406185 1.5489e-05 Force max component initial, final = 0.286451 9.79199e-06 Final line search alpha, max atom move = 1 9.79199e-06 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 85.15 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 0.82 Comm | 0.037947 | 0.037947 | 0.037947 | 0.0 | 3.02 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.08 Other | | 0.1374 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 30 Dangerous builds = 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 : 978021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978021 -330.47346 -330.47346 167.88279 280.90112 -200.59376 423.34102 -330.47346 0 978100 -330.47514 -330.47514 -20.189933 -10.354886 -23.231254 -26.98366 -330.47514 0 978200 -330.47516 -330.47516 -0.88652735 -3.3556907 -4.5172645 5.2133731 -330.47516 0 978300 -330.47517 -330.47517 -1.3023333 -3.2808662 -0.44464639 -0.18148722 -330.47517 0 978400 -330.47517 -330.47517 0.081040331 0.019778928 0.07702399 0.14631807 -330.47517 0 978500 -330.47517 -330.47517 0.050942056 0.055214212 0.050567705 0.047044252 -330.47517 0 978600 -330.47517 -330.47517 0.000215005 0.00023601894 0.00017042418 0.00023857188 -330.47517 0 978700 -330.47517 -330.47517 1.3507135e-05 2.1815679e-06 2.8736211e-05 9.6036272e-06 -330.47517 0 978800 -330.47517 -330.47517 -2.8155731e-09 -5.3260287e-08 -5.1476777e-08 9.6290345e-08 -330.47517 0 978859 -330.47517 -330.47517 3.6311784e-09 6.9374662e-09 3.3035946e-09 6.5247432e-10 -330.47517 0 Loop time of 1.35924 on 1 procs for 838 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 = -330.473464933 -330.475166122 -330.475166122 Force two-norm initial, final = 0.692554 1.01514e-11 Force max component initial, final = 0.524005 8.58648e-12 Final line search alpha, max atom move = 1 8.58648e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 82.95 Neigh | 0.053413 | 0.053413 | 0.053413 | 0.0 | 3.93 Comm | 0.068973 | 0.068973 | 0.068973 | 0.0 | 5.07 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1084 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978859 -330.41481 -330.41481 379.43434 339.87918 -161.58057 960.00441 -330.41481 0 978900 -330.42134 -330.42134 61.561547 -17.463739 100.19697 101.95141 -330.42134 0 979000 -330.42164 -330.42164 -2.1311467 2.963313 -7.4916551 -1.865098 -330.42164 0 979100 -330.42164 -330.42164 -0.75748974 -0.47881931 0.47399582 -2.2676457 -330.42164 0 979200 -330.42165 -330.42165 -0.98881025 -1.8352141 -1.2800952 0.14887852 -330.42165 0 979300 -330.42165 -330.42165 -0.23918233 -0.69053995 -0.19453731 0.16753026 -330.42165 0 979400 -330.42165 -330.42165 0.0057637217 0.00607332 0.0053277003 0.0058901448 -330.42165 0 979498 -330.42165 -330.42165 1.8316075e-06 -1.3700488e-05 5.6668377e-05 -3.7473067e-05 -330.42165 0 Loop time of 1.09207 on 1 procs for 639 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41480691 -330.421646175 -330.421646175 Force two-norm initial, final = 1.31902 1.45122e-07 Force max component initial, final = 1.18844 7.0195e-08 Final line search alpha, max atom move = 1 7.0195e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87468 | 0.87468 | 0.87468 | 0.0 | 80.09 Neigh | 0.067024 | 0.067024 | 0.067024 | 0.0 | 6.14 Comm | 0.046021 | 0.046021 | 0.046021 | 0.0 | 4.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.1035 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979498 -330.33424 -330.33424 486.42724 294.71227 -115.40203 1279.9715 -330.33424 0 979500 -330.33528 -330.33528 -29.315295 38.365816 47.714913 -174.02661 -330.33528 0 979600 -330.3455 -330.3455 0.40352609 0.39840451 -0.75114576 1.5633195 -330.3455 0 979700 -330.34551 -330.34551 -2.8205301 -1.9977154 -4.6162382 -1.8476366 -330.34551 0 979800 -330.34551 -330.34551 -0.42096324 0.56002028 -0.90040312 -0.92250689 -330.34551 0 979900 -330.34551 -330.34551 0.081135547 0.097594173 -0.67504841 0.82086088 -330.34551 0 980000 -330.34551 -330.34551 0.12505191 0.2618505 0.15777665 -0.044471419 -330.34551 0 980100 -330.34551 -330.34551 0.079048504 0.17064089 -0.020965206 0.087469829 -330.34551 0 980200 -330.34551 -330.34551 0.04237141 0.08703309 0.022544059 0.017537081 -330.34551 0 980300 -330.34551 -330.34551 -0.00054482245 0.00089845029 0.0023022751 -0.0048351927 -330.34551 0 980400 -330.34551 -330.34551 -0.003110295 -0.0043782672 -0.0023267442 -0.0026258735 -330.34551 0 980500 -330.34551 -330.34551 -0.0004533004 -0.0009601795 -0.00068427307 0.00028455137 -330.34551 0 980541 -330.34551 -330.34551 1.1196758e-05 -2.0771701e-05 -3.7176867e-05 9.1538843e-05 -330.34551 0 Loop time of 1.22174 on 1 procs for 1043 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334236786 -330.345513613 -330.345513613 Force two-norm initial, final = 1.69214 2.48974e-07 Force max component initial, final = 1.58497 1.13314e-07 Final line search alpha, max atom move = 1 1.13314e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 84.13 Neigh | 0.048061 | 0.048061 | 0.048061 | 0.0 | 3.93 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 3.15 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.09 Other | | 0.106 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980541 -330.24092 -330.24092 524.3685 212.29438 -69.850263 1430.6614 -330.24092 0 980600 -330.25424 -330.25424 64.588348 -44.18104 68.101998 169.84409 -330.25424 0 980700 -330.25447 -330.25447 -0.23186237 1.5196419 -3.3929393 1.1777103 -330.25447 0 980800 -330.25447 -330.25447 0.59876096 0.38500931 1.3160849 0.095188691 -330.25447 0 980900 -330.25447 -330.25447 -0.62865454 -0.46979272 -0.61996585 -0.79620503 -330.25447 0 980983 -330.25447 -330.25447 0.010305269 0.028515092 0.03787676 -0.035476045 -330.25447 0 Loop time of 0.386673 on 1 procs for 442 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.240921993 -330.25447391 -330.25447391 Force two-norm initial, final = 1.86152 9.3553e-05 Force max component initial, final = 1.77216 4.69415e-05 Final line search alpha, max atom move = 1 4.69415e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3042 | 0.3042 | 0.3042 | 0.0 | 78.67 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 8.51 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 3.34 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.12 Other | | 0.03609 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980983 -330.14231 -330.14231 534.05586 141.11618 -27.085376 1488.1368 -330.14231 0 981000 -330.15522 -330.15522 77.401826 53.746803 114.56912 63.889559 -330.15522 0 981100 -330.15648 -330.15648 -0.30826263 21.355357 -21.53796 -0.74218446 -330.15648 0 981200 -330.15649 -330.15649 1.1017729 2.4576869 -0.65441974 1.5020516 -330.15649 0 981300 -330.15649 -330.15649 0.2673585 -0.32222558 0.78592732 0.33837376 -330.15649 0 981400 -330.15649 -330.15649 -0.0029637902 0.011022593 -0.025229883 0.0053159193 -330.15649 0 981500 -330.15649 -330.15649 -0.0010497071 0.015439964 -0.011769514 -0.0068195713 -330.15649 0 981594 -330.15649 -330.15649 -1.0490758e-05 -1.1272663e-05 -1.2280375e-05 -7.919235e-06 -330.15649 0 Loop time of 0.574513 on 1 procs for 611 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 = -330.142309916 -330.15649439 -330.15649439 Force two-norm initial, final = 1.92293 3.59464e-08 Force max component initial, final = 1.84403 1.5224e-08 Final line search alpha, max atom move = 1 1.5224e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45946 | 0.45946 | 0.45946 | 0.0 | 79.97 Neigh | 0.037199 | 0.037199 | 0.037199 | 0.0 | 6.47 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 2.96 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.11 Other | | 0.0601 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981594 -330.04502 -330.04502 528.17952 92.543436 8.4600414 1483.5351 -330.04502 0 981600 -330.05457 -330.05457 96.227206 62.686505 41.040704 184.95441 -330.05457 0 981700 -330.05855 -330.05855 8.1972175 8.0235997 13.338544 3.2295087 -330.05855 0 981800 -330.05864 -330.05864 2.0860019 1.2024858 1.9581704 3.0973493 -330.05864 0 981900 -330.05864 -330.05864 1.6004786 2.1780365 1.2140155 1.4093837 -330.05864 0 982000 -330.05864 -330.05864 -0.076885573 -0.4805688 0.038211778 0.21170031 -330.05864 0 982100 -330.05864 -330.05864 -0.059396292 -0.021378608 -0.25933897 0.10252871 -330.05864 0 982200 -330.05864 -330.05864 -0.19786951 -0.13011701 -0.09397065 -0.36952087 -330.05864 0 982300 -330.05864 -330.05864 0.010238297 0.0015646567 0.022888994 0.0062612408 -330.05864 0 982400 -330.05864 -330.05864 0.0055012756 0.014546313 0.0031901648 -0.0012326506 -330.05864 0 982500 -330.05864 -330.05864 5.2065404e-05 0.00010726084 -0.00015130448 0.00020023985 -330.05864 0 982600 -330.05864 -330.05864 -0.00010985253 -0.00041889489 -1.2733388e-05 0.00010207068 -330.05864 0 982623 -330.05864 -330.05864 5.831074e-07 -3.1058313e-06 -9.6068982e-06 1.4462052e-05 -330.05864 0 Loop time of 1.39808 on 1 procs for 1029 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 = -330.04502072 -330.058643821 -330.058643821 Force two-norm initial, final = 1.91117 5.13268e-08 Force max component initial, final = 1.83903 1.79233e-08 Final line search alpha, max atom move = 1 1.79233e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 77.91 Neigh | 0.11535 | 0.11535 | 0.11535 | 0.0 | 8.25 Comm | 0.055005 | 0.055005 | 0.055005 | 0.0 | 3.93 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.08 Other | | 0.1371 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982623 -329.95405 -329.95405 503.38667 55.760716 30.937818 1423.4615 -329.95405 0 982700 -329.96609 -329.96609 -14.862568 -17.511054 11.71139 -38.788039 -329.96609 0 982800 -329.96619 -329.96619 1.4001364 -1.6673946 4.4788133 1.3889904 -329.96619 0 982900 -329.96619 -329.96619 -1.9125662 -0.45243084 -2.0371032 -3.2481646 -329.96619 0 983000 -329.96619 -329.96619 0.90493713 0.95249477 1.1420321 0.6202845 -329.96619 0 983100 -329.96619 -329.96619 -0.019610171 -0.0061315166 -0.0095095071 -0.043189489 -329.96619 0 983200 -329.96619 -329.96619 -0.00057286804 0.0091016136 -0.0060497717 -0.0047704461 -329.96619 0 983300 -329.96619 -329.96619 1.4132461e-05 -0.00033916208 0.00048337324 -0.00010181379 -329.96619 0 983400 -329.96619 -329.96619 1.1365218e-07 4.2444011e-08 1.5528348e-09 2.9695971e-07 -329.96619 0 983401 -329.96619 -329.96619 -2.2456273e-09 1.6385552e-09 2.5540573e-09 -1.0929494e-08 -329.96619 0 Loop time of 0.919111 on 1 procs for 778 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.954054201 -329.966192383 -329.966192383 Force two-norm initial, final = 1.8309 7.13344e-11 Force max component initial, final = 1.76526 1.70368e-11 Final line search alpha, max atom move = 1 1.70368e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73191 | 0.73191 | 0.73191 | 0.0 | 79.63 Neigh | 0.047929 | 0.047929 | 0.047929 | 0.0 | 5.21 Comm | 0.04546 | 0.04546 | 0.04546 | 0.0 | 4.95 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.09292 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983401 -329.87207 -329.87207 457.18706 18.132396 39.084034 1314.3448 -329.87207 0 983500 -329.88213 -329.88213 -22.177162 -40.695557 -8.6245117 -17.211418 -329.88213 0 983600 -329.88214 -329.88214 -2.6781597 2.2719997 0.0039503948 -10.310429 -329.88214 0 983700 -329.88214 -329.88214 -0.49379011 -1.503288 -0.27643226 0.29834996 -329.88214 0 983800 -329.88214 -329.88214 1.0667028 1.475329 1.0189053 0.70587427 -329.88214 0 983900 -329.88214 -329.88214 0.004600084 -0.0058126844 0.056566285 -0.036953349 -329.88214 0 984000 -329.88214 -329.88214 0.00015351985 -0.00045149698 0.0021245351 -0.0012124786 -329.88214 0 984100 -329.88214 -329.88214 8.5320291e-05 0.00014767277 0.00011777064 -9.4825403e-06 -329.88214 0 984200 -329.88214 -329.88214 -5.8994277e-08 -6.1960822e-08 -5.2615218e-08 -6.240679e-08 -329.88214 0 984300 -329.88214 -329.88214 6.5131144e-09 9.3970531e-09 5.3315559e-09 4.8107342e-09 -329.88214 0 984359 -329.88214 -329.88214 -1.2331802e-09 -2.893492e-09 5.0241743e-09 -5.8302228e-09 -329.88214 0 Loop time of 1.09307 on 1 procs for 958 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87207095 -329.882144279 -329.882144279 Force two-norm initial, final = 1.68888 1.13071e-11 Force max component initial, final = 1.63059 7.23193e-12 Final line search alpha, max atom move = 1 7.23193e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92568 | 0.92568 | 0.92568 | 0.0 | 84.69 Neigh | 0.035796 | 0.035796 | 0.035796 | 0.0 | 3.27 Comm | 0.023609 | 0.023609 | 0.023609 | 0.0 | 2.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.09 Other | | 0.1069 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984359 -329.89231 -329.89231 -52.15498 -19.610325 23.122282 -159.9769 -329.89231 0 984400 -329.89246 -329.89246 -17.95036 -1.7061153 -19.228395 -32.916569 -329.89246 0 984500 -329.89246 -329.89246 0.006885715 0.037156575 -0.057123183 0.040623753 -329.89246 0 984600 -329.89246 -329.89246 0.051168364 0.071967887 0.062416912 0.019120293 -329.89246 0 984699 -329.89246 -329.89246 -0.00010249587 0.000693523 -0.00047031362 -0.000530697 -329.89246 0 Loop time of 0.57781 on 1 procs for 340 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892310565 -329.892463588 -329.892463588 Force two-norm initial, final = 0.208051 1.23696e-06 Force max component initial, final = 0.198541 8.60671e-07 Final line search alpha, max atom move = 1 8.60671e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45391 | 0.45391 | 0.45391 | 0.0 | 78.56 Neigh | 0.010284 | 0.010284 | 0.010284 | 0.0 | 1.78 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 4.37 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.01 Modify | 0.016415 | 0.016415 | 0.016415 | 0.0 | 2.84 Other | | 0.07192 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 984699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984699 -329.81024 -329.81024 397.30403 -20.030407 44.254802 1167.6877 -329.81024 0 984700 -329.81079 -329.81079 -392.5483 -555.31109 -512.85222 -109.48157 -329.81079 0 984800 -329.81806 -329.81806 -2.6694563 12.865887 -21.644616 0.77035957 -329.81806 0 984900 -329.81808 -329.81808 1.4767096 3.7510146 0.4266424 0.25247184 -329.81808 0 985000 -329.81808 -329.81808 -8.8060709e-06 -1.3959878 1.2385855 0.15737593 -329.81808 0 985100 -329.81808 -329.81808 -0.00086566706 -0.013685237 0.0160883 -0.0050000644 -329.81808 0 985200 -329.81808 -329.81808 0.0078697617 0.0069569114 0.0084599606 0.008192413 -329.81808 0 985260 -329.81808 -329.81808 0.0014766671 -0.0061329903 -0.00081153054 0.011374522 -329.81808 0 Loop time of 0.70116 on 1 procs for 561 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 = -329.81023969 -329.818079749 -329.818079749 Force two-norm initial, final = 1.5003 1.61832e-05 Force max component initial, final = 1.44911 1.41141e-05 Final line search alpha, max atom move = 1 1.41141e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55001 | 0.55001 | 0.55001 | 0.0 | 78.44 Neigh | 0.061291 | 0.061291 | 0.061291 | 0.0 | 8.74 Comm | 0.025585 | 0.025585 | 0.025585 | 0.0 | 3.65 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.06352 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985260 -329.74782 -329.74782 332.97672 -47.220048 38.388385 1007.7618 -329.74782 0 985300 -329.75344 -329.75344 -53.287629 -94.957299 -7.8050759 -57.100513 -329.75344 0 985400 -329.75359 -329.75359 5.8881509 3.86789 7.9196264 5.8769363 -329.75359 0 985500 -329.75359 -329.75359 -0.6739186 -1.1684998 -0.22086531 -0.63239071 -329.75359 0 985600 -329.75359 -329.75359 -0.069800185 -0.20464824 0.060855245 -0.06560756 -329.75359 0 985700 -329.75359 -329.75359 0.025037085 0.069543694 -0.12473854 0.1303061 -329.75359 0 985800 -329.75359 -329.75359 0.26942013 0.30327813 0.21803133 0.28695093 -329.75359 0 985900 -329.75359 -329.75359 0.02428379 0.0033911777 0.055355008 0.014105184 -329.75359 0 986000 -329.75359 -329.75359 -0.017186283 -0.017604251 -0.015367751 -0.018586847 -329.75359 0 986100 -329.75359 -329.75359 -4.8085122e-07 1.0016953e-06 3.0413844e-07 -2.7483874e-06 -329.75359 0 986135 -329.75359 -329.75359 -2.8912518e-07 1.4493981e-07 -7.5242436e-07 -2.59891e-07 -329.75359 0 Loop time of 1.06397 on 1 procs for 875 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.747822959 -329.75358988 -329.75358988 Force two-norm initial, final = 1.29561 1.30973e-09 Force max component initial, final = 1.25105 9.34287e-10 Final line search alpha, max atom move = 1 9.34287e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91595 | 0.91595 | 0.91595 | 0.0 | 86.09 Neigh | 0.042837 | 0.042837 | 0.042837 | 0.0 | 4.03 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 2.11 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.09 Other | | 0.08159 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 986135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986135 -329.69503 -329.69503 268.78665 -61.163447 29.774845 837.74855 -329.69503 0 986200 -329.69894 -329.69894 22.039969 34.677273 2.979789 28.462846 -329.69894 0 986300 -329.699 -329.699 -0.70536278 -1.9837403 -0.46167553 0.32932749 -329.699 0 986400 -329.699 -329.699 -0.85242303 -0.01272277 -0.79155827 -1.7529881 -329.699 0 986500 -329.699 -329.699 -0.88369643 -0.34276238 -1.3318957 -0.97643123 -329.699 0 986600 -329.699 -329.699 -0.066199408 0.19786969 -0.19296037 -0.20350754 -329.699 0 986700 -329.699 -329.699 -0.046476644 -0.040335444 -0.062623675 -0.036470812 -329.699 0 986800 -329.699 -329.699 -0.0058816817 -0.018828773 0.015830691 -0.014646963 -329.699 0 986900 -329.699 -329.699 0.00078174587 -0.00015010722 -0.0076205681 0.010115913 -329.699 0 987000 -329.699 -329.699 1.9040234e-06 6.2574135e-06 1.7308109e-06 -2.2761541e-06 -329.699 0 987011 -329.699 -329.699 -6.8292191e-07 -4.5661788e-06 4.6959832e-06 -2.1785701e-06 -329.699 0 Loop time of 1.30807 on 1 procs for 876 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.695034422 -329.698999047 -329.698999047 Force two-norm initial, final = 1.07837 8.71625e-09 Force max component initial, final = 1.04028 5.83237e-09 Final line search alpha, max atom move = 1 5.83237e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 82.90 Neigh | 0.021935 | 0.021935 | 0.021935 | 0.0 | 1.68 Comm | 0.055553 | 0.055553 | 0.055553 | 0.0 | 4.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.08 Other | | 0.145 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987011 -329.65186 -329.65186 209.28961 -57.582919 20.01989 665.43187 -329.65186 0 987100 -329.65434 -329.65434 -31.957936 -41.810731 -13.314214 -40.748864 -329.65434 0 987200 -329.65436 -329.65436 -0.42388197 -0.18694283 -0.38804102 -0.69666205 -329.65436 0 987300 -329.65436 -329.65436 -0.32331531 -0.28414305 0.069284372 -0.75508726 -329.65436 0 987400 -329.65436 -329.65436 0.0014367944 -0.23772257 -0.048736561 0.29076952 -329.65436 0 987500 -329.65436 -329.65436 0.021126122 0.021600986 0.084093587 -0.042316208 -329.65436 0 987600 -329.65436 -329.65436 -0.08409299 -0.084397962 -0.096752713 -0.071128294 -329.65436 0 987700 -329.65436 -329.65436 0.013533112 0.011686095 0.009503192 0.019410048 -329.65436 0 987800 -329.65436 -329.65436 0.00033139893 0.0005937187 0.00012716471 0.0002733134 -329.65436 0 987900 -329.65436 -329.65436 -6.0414722e-09 4.2330542e-09 5.65286e-08 -7.8886071e-08 -329.65436 0 988000 -329.65436 -329.65436 2.3044909e-09 9.2577673e-10 -2.5268514e-10 6.2403812e-09 -329.65436 0 988003 -329.65436 -329.65436 -9.9862502e-09 -1.5755637e-08 -3.4689606e-09 -1.0734153e-08 -329.65436 0 Loop time of 1.3843 on 1 procs for 992 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.651857654 -329.654364379 -329.654364379 Force two-norm initial, final = 0.857275 2.5826e-11 Force max component initial, final = 0.826492 1.95746e-11 Final line search alpha, max atom move = 1 1.95746e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 82.12 Neigh | 0.055817 | 0.055817 | 0.055817 | 0.0 | 4.03 Comm | 0.06127 | 0.06127 | 0.06127 | 0.0 | 4.43 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.09 Other | | 0.1289 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988003 -329.61861 -329.61861 157.30796 -34.781497 10.729645 495.97573 -329.61861 0 988100 -329.62002 -329.62002 -0.49489464 -2.0595691 0.69117356 -0.11628837 -329.62002 0 988200 -329.62002 -329.62002 0.71766412 -0.41721302 1.6521584 0.91804696 -329.62002 0 988300 -329.62002 -329.62002 0.075906982 0.022975251 0.13014732 0.074598371 -329.62002 0 988400 -329.62002 -329.62002 -0.00042795581 -0.032463582 0.014520082 0.016659633 -329.62002 0 988497 -329.62002 -329.62002 0.0012817184 0.0016468059 0.0034925698 -0.0012942206 -329.62002 0 Loop time of 0.528033 on 1 procs for 494 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 = -329.618614299 -329.620021479 -329.620021479 Force two-norm initial, final = 0.638184 1.89231e-05 Force max component initial, final = 0.616133 6.26663e-06 Final line search alpha, max atom move = 1 6.26663e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43852 | 0.43852 | 0.43852 | 0.0 | 83.05 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 3.56 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 2.69 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.11 Other | | 0.05585 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988497 -329.59602 -329.59602 110.10437 -2.9934559 3.6350941 329.67148 -329.59602 0 988500 -329.5961 -329.5961 135.31391 105.5241 102.52144 197.8962 -329.5961 0 988600 -329.59665 -329.59665 -5.2629917 -8.8680145 -6.728827 -0.19213367 -329.59665 0 988700 -329.59665 -329.59665 -0.31181424 -0.14180613 -0.37696962 -0.41666696 -329.59665 0 988800 -329.59665 -329.59665 -0.53290065 -0.58102664 -0.80547363 -0.21220169 -329.59665 0 988900 -329.59665 -329.59665 0.40510525 0.17548809 0.57722382 0.46260383 -329.59665 0 989000 -329.59665 -329.59665 0.0034022742 -0.0073284765 -0.0046801355 0.022215435 -329.59665 0 989050 -329.59665 -329.59665 0.0044349334 0.0021535829 0.014620642 -0.0034694251 -329.59665 0 Loop time of 0.507868 on 1 procs for 553 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.596016046 -329.596653101 -329.596653101 Force two-norm initial, final = 0.423391 2.54218e-05 Force max component initial, final = 0.409596 1.81672e-05 Final line search alpha, max atom move = 1 1.81672e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42083 | 0.42083 | 0.42083 | 0.0 | 82.86 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 3.93 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 3.15 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.13 Other | | 0.05032 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 989050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989050 -329.58489 -329.58489 57.910305 12.469184 -0.037539778 161.29927 -329.58489 0 989100 -329.58505 -329.58505 0.42811446 -2.4478566 -1.8105747 5.5427747 -329.58505 0 989200 -329.58506 -329.58506 -0.60295546 -0.45301051 -0.92530562 -0.43055024 -329.58506 0 989300 -329.58506 -329.58506 -0.14979271 -0.41141022 -0.33005934 0.29209143 -329.58506 0 989400 -329.58506 -329.58506 -0.074349694 0.14216137 -0.18547136 -0.1797391 -329.58506 0 989500 -329.58506 -329.58506 -0.052209657 -0.69751528 0.1879123 0.35297401 -329.58506 0 989600 -329.58506 -329.58506 -0.0051332877 -0.040642008 0.009869297 0.015372848 -329.58506 0 989700 -329.58506 -329.58506 -0.0022985258 -0.0034148521 -0.0016587837 -0.0018219415 -329.58506 0 989800 -329.58506 -329.58506 5.1946767e-07 5.2688126e-07 5.2365552e-07 5.0786624e-07 -329.58506 0 989900 -329.58506 -329.58506 -1.140992e-08 -1.0017579e-08 -6.57045e-09 -1.7641731e-08 -329.58506 0 Loop time of 0.884228 on 1 procs for 850 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584891519 -329.585057556 -329.585057556 Force two-norm initial, final = 0.208229 3.26332e-11 Force max component initial, final = 0.200424 2.19209e-11 Final line search alpha, max atom move = 1 2.19209e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76858 | 0.76858 | 0.76858 | 0.0 | 86.92 Neigh | 0.013698 | 0.013698 | 0.013698 | 0.0 | 1.55 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 2.62 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.11 Other | | 0.07759 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 989900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989900 -329.58569 -329.58569 -4.0313845 -0.15198057 -1.2442424 -10.69793 -329.58569 0 990000 -329.58571 -329.58571 0.14323288 0.10549179 0.19150495 0.1327019 -329.58571 0 990100 -329.58571 -329.58571 0.019223685 0.12590961 0.1307068 -0.19894536 -329.58571 0 990200 -329.58571 -329.58571 0.013358933 0.031202326 0.01762184 -0.0087473669 -329.58571 0 990206 -329.58571 -329.58571 0.0070331904 0.006779337 0.013760212 0.000560022 -329.58571 0 Loop time of 0.558702 on 1 procs for 306 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585692632 -329.585706683 -329.585706683 Force two-norm initial, final = 0.0206206 3.02768e-05 Force max component initial, final = 0.0132936 1.70988e-05 Final line search alpha, max atom move = 1 1.70988e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48902 | 0.48902 | 0.48902 | 0.0 | 87.53 Neigh | 0.0038059 | 0.0038059 | 0.0038059 | 0.0 | 0.68 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 3.68 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.06 Other | | 0.04489 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 990206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990206 -329.59838 -329.59838 -63.515128 -11.452766 -2.5008748 -176.59174 -329.59838 0 990300 -329.59858 -329.59858 2.0483819 -0.012504111 4.4473608 1.710289 -329.59858 0 990400 -329.59859 -329.59859 0.11669366 0.17854555 -0.020098982 0.19163439 -329.59859 0 990500 -329.59859 -329.59859 0.093111703 -0.049534871 0.20117015 0.12769983 -329.59859 0 990600 -329.59859 -329.59859 -0.11494189 -0.14385586 -0.061970395 -0.13899943 -329.59859 0 990700 -329.59859 -329.59859 -0.024344281 -0.012576193 -0.037282991 -0.023173658 -329.59859 0 990800 -329.59859 -329.59859 -0.001594306 -0.0011637574 -0.0016748678 -0.0019442928 -329.59859 0 990900 -329.59859 -329.59859 -0.0012434731 -0.00078773679 -0.00034249524 -0.0026001873 -329.59859 0 991000 -329.59859 -329.59859 -5.0584176e-09 -1.2623188e-08 9.6738657e-09 -1.222593e-08 -329.59859 0 991025 -329.59859 -329.59859 9.0741729e-09 -6.4163573e-09 -2.6441448e-08 6.0080324e-08 -329.59859 0 Loop time of 1.03047 on 1 procs for 819 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 = -329.598384872 -329.598585096 -329.598585096 Force two-norm initial, final = 0.227536 1.45741e-10 Force max component initial, final = 0.219437 7.46574e-11 Final line search alpha, max atom move = 1 7.46574e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87676 | 0.87676 | 0.87676 | 0.0 | 85.08 Neigh | 0.037685 | 0.037685 | 0.037685 | 0.0 | 3.66 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 2.19 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.09 Other | | 0.09236 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 991025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991025 -329.62252 -329.62252 -110.07861 4.9735952 -6.2851816 -328.92425 -329.62252 0 991100 -329.62319 -329.62319 -0.8535785 -1.7038946 -1.2173378 0.36049694 -329.62319 0 991200 -329.62319 -329.62319 -0.14897475 -0.084630507 -0.4168614 0.054567662 -329.62319 0 991300 -329.62319 -329.62319 -0.3259764 -0.22597206 -0.39578314 -0.35617399 -329.62319 0 991400 -329.6232 -329.6232 -0.016048236 0.026292602 0.010803888 -0.085241198 -329.6232 0 991500 -329.6232 -329.6232 0.054881057 0.020062871 0.059420754 0.085159545 -329.6232 0 991600 -329.6232 -329.6232 -0.0017768392 -0.00048920975 -0.005287139 0.00044583113 -329.6232 0 991700 -329.6232 -329.6232 -2.6820898e-06 9.1762332e-06 4.7527707e-05 -6.475021e-05 -329.6232 0 991800 -329.6232 -329.6232 -1.9658836e-08 -1.7959188e-08 -2.8791172e-08 -1.2226147e-08 -329.6232 0 991847 -329.6232 -329.6232 8.7611884e-09 7.7496047e-09 5.5874792e-09 1.2946481e-08 -329.6232 0 Loop time of 1.24918 on 1 procs for 822 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.622516078 -329.62319505 -329.62319505 Force two-norm initial, final = 0.422532 3.55172e-11 Force max component initial, final = 0.408705 1.6087e-11 Final line search alpha, max atom move = 1 1.6087e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 84.26 Neigh | 0.024388 | 0.024388 | 0.024388 | 0.0 | 1.95 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 4.99 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.1089 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 991847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991847 -329.65736 -329.65736 -150.59222 34.546604 -13.176596 -473.14668 -329.65736 0 991900 -329.65876 -329.65876 -16.17749 -4.8249391 -25.069522 -18.638008 -329.65876 0 992000 -329.65878 -329.65878 0.2508838 0.18330571 0.8441868 -0.27484111 -329.65878 0 992100 -329.65878 -329.65878 -0.30330892 -0.45100367 -0.18555083 -0.27337227 -329.65878 0 992200 -329.65878 -329.65878 0.23106867 -0.27313281 -0.051949623 1.0182884 -329.65878 0 992300 -329.65878 -329.65878 -0.010321163 -0.024831692 0.0010791661 -0.0072109634 -329.65878 0 992400 -329.65878 -329.65878 -0.00029550351 -0.0001635495 -0.00071507699 -7.8840461e-06 -329.65878 0 992500 -329.65878 -329.65878 -1.0456744e-05 -3.742057e-06 -2.4109452e-05 -3.5187236e-06 -329.65878 0 992600 -329.65878 -329.65878 -3.4339566e-07 -4.132485e-07 -2.6988164e-07 -3.4705683e-07 -329.65878 0 992700 -329.65878 -329.65878 -4.5421352e-09 -3.1956152e-09 -6.8887561e-09 -3.5420343e-09 -329.65878 0 992737 -329.65878 -329.65878 -7.064442e-10 1.3064532e-09 -3.6473374e-09 2.215517e-10 -329.65878 0 Loop time of 0.88749 on 1 procs for 890 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 = -329.657355289 -329.658780282 -329.658780282 Force two-norm initial, final = 0.609172 5.65977e-12 Force max component initial, final = 0.587847 4.53095e-12 Final line search alpha, max atom move = 1 4.53095e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77279 | 0.77279 | 0.77279 | 0.0 | 87.08 Neigh | 0.025471 | 0.025471 | 0.025471 | 0.0 | 2.87 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 2.44 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.06655 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 992737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992737 -329.70236 -329.70236 -195.65183 52.478853 -21.80882 -617.62551 -329.70236 0 992800 -329.70481 -329.70481 2.4729608 2.0756652 4.4126096 0.93060749 -329.70481 0 992900 -329.70483 -329.70483 -0.63307965 2.4004434 -0.64947632 -3.6502061 -329.70483 0 993000 -329.70483 -329.70483 -0.5612107 -1.0347515 1.5066398 -2.1555204 -329.70483 0 993100 -329.70483 -329.70483 0.013728421 0.0051217998 0.01699167 0.019071793 -329.70483 0 993200 -329.70483 -329.70483 0.0010276241 -0.0015300157 0.003152057 0.001460831 -329.70483 0 993300 -329.70483 -329.70483 1.7399493e-05 1.4074834e-05 2.078666e-05 1.7336985e-05 -329.70483 0 993400 -329.70483 -329.70483 9.2035206e-07 5.2466689e-06 3.0430082e-06 -5.5286209e-06 -329.70483 0 993500 -329.70483 -329.70483 3.4555364e-09 -2.347938e-09 -1.0476502e-08 2.3191049e-08 -329.70483 0 993600 -329.70483 -329.70483 1.5519683e-09 2.7966387e-09 5.5133633e-10 1.30793e-09 -329.70483 0 993616 -329.70483 -329.70483 1.0082012e-09 4.2580026e-10 7.1011963e-10 1.8886838e-09 -329.70483 0 Loop time of 0.81473 on 1 procs for 879 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 = -329.702359276 -329.704833066 -329.704833066 Force two-norm initial, final = 0.795758 4.17955e-12 Force max component initial, final = 0.76724 2.34637e-12 Final line search alpha, max atom move = 1 2.34637e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66965 | 0.66965 | 0.66965 | 0.0 | 82.19 Neigh | 0.063873 | 0.063873 | 0.063873 | 0.0 | 7.84 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 2.47 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.10 Other | | 0.06014 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993616 -329.75749 -329.75749 -248.13343 50.456611 -30.394736 -764.46217 -329.75749 0 993700 -329.76132 -329.76132 -25.845461 -4.264409 -17.73465 -55.537324 -329.76132 0 993800 -329.76135 -329.76135 0.25751037 1.4756089 -1.4041112 0.7010334 -329.76135 0 993900 -329.76135 -329.76135 0.18179087 -0.090959033 0.81586492 -0.17953327 -329.76135 0 994000 -329.76135 -329.76135 0.12572374 0.57546497 -0.66680855 0.46851481 -329.76135 0 994100 -329.76135 -329.76135 0.0055965895 -0.010340609 0.023067101 0.0040632762 -329.76135 0 994200 -329.76135 -329.76135 0.0049187399 0.0035613393 0.0068022216 0.0043926586 -329.76135 0 994300 -329.76135 -329.76135 9.7722563e-05 0.00027445243 6.0818725e-06 1.2633383e-05 -329.76135 0 994400 -329.76135 -329.76135 1.2081167e-07 -4.5275566e-07 -7.0624716e-07 1.5214378e-06 -329.76135 0 994439 -329.76135 -329.76135 8.9469804e-09 -5.0441448e-08 5.8321305e-08 1.8961084e-08 -329.76135 0 Loop time of 1.1873 on 1 procs for 823 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757489617 -329.761354488 -329.761354488 Force two-norm initial, final = 0.983326 1.11724e-10 Force max component initial, final = 0.949469 7.24205e-11 Final line search alpha, max atom move = 1 7.24205e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 87.41 Neigh | 0.03344 | 0.03344 | 0.03344 | 0.0 | 2.82 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.06 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.07 Other | | 0.09059 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994439 -329.82319 -329.82319 -304.35569 32.525505 -37.33029 -908.26228 -329.82319 0 994500 -329.82866 -329.82866 8.2481967 5.9157149 4.9150702 13.913805 -329.82866 0 994600 -329.82877 -329.82877 -0.089130509 0.28971889 -0.11383808 -0.44327234 -329.82877 0 994700 -329.82877 -329.82877 0.36013471 0.16972176 0.32003426 0.5906481 -329.82877 0 994800 -329.82877 -329.82877 0.0010736567 0.021423384 0.0079238065 -0.02612622 -329.82877 0 994900 -329.82877 -329.82877 1.6222757e-06 4.650691e-05 -1.4643432e-05 -2.6996651e-05 -329.82877 0 995000 -329.82877 -329.82877 7.4990367e-07 6.1551387e-06 -4.7044957e-06 7.9906796e-07 -329.82877 0 995100 -329.82877 -329.82877 -2.4685153e-08 -2.4037807e-08 -2.0399969e-08 -2.9617682e-08 -329.82877 0 995135 -329.82877 -329.82877 -8.3701215e-10 -3.4214728e-10 -3.0408005e-09 8.7191126e-10 -329.82877 0 Loop time of 0.846767 on 1 procs for 696 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 = -329.8231906 -329.828768415 -329.828768415 Force two-norm initial, final = 1.16628 6.17653e-12 Force max component initial, final = 1.1278 3.77479e-12 Final line search alpha, max atom move = 1 3.77479e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63956 | 0.63956 | 0.63956 | 0.0 | 75.53 Neigh | 0.094909 | 0.094909 | 0.094909 | 0.0 | 11.21 Comm | 0.018389 | 0.018389 | 0.018389 | 0.0 | 2.17 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.08 Other | | 0.09306 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995135 -329.90001 -329.90001 -356.94513 5.8590502 -41.234125 -1035.4603 -329.90001 0 995200 -329.90734 -329.90734 -8.1549382 -14.337766 1.540947 -11.667996 -329.90734 0 995300 -329.90747 -329.90747 1.17622 -0.067852987 3.5005316 0.095981488 -329.90747 0 995400 -329.90747 -329.90747 1.0069607 0.24656367 1.7043502 1.0699684 -329.90747 0 995500 -329.90747 -329.90747 0.33085862 0.16569998 -0.038730522 0.8656064 -329.90747 0 995600 -329.90747 -329.90747 0.11575608 0.10967361 0.017370974 0.22022364 -329.90747 0 995700 -329.90747 -329.90747 0.030679316 -0.033796255 0.11305605 0.012778148 -329.90747 0 995800 -329.90747 -329.90747 0.0016263896 0.0067509381 -0.0012585851 -0.00061318419 -329.90747 0 995805 -329.90747 -329.90747 -0.0036182384 0.0022959137 0.0029487196 -0.016099348 -329.90747 0 Loop time of 0.637209 on 1 procs for 670 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 = -329.900013348 -329.907474814 -329.907474814 Force two-norm initial, final = 1.32897 2.06394e-05 Force max component initial, final = 1.28536 1.99876e-05 Final line search alpha, max atom move = 1 1.99876e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50121 | 0.50121 | 0.50121 | 0.0 | 78.66 Neigh | 0.049758 | 0.049758 | 0.049758 | 0.0 | 7.81 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.78 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.10 Other | | 0.06774 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995805 -329.98775 -329.98775 -395.2844 -19.488691 -39.208224 -1127.1563 -329.98775 0 995900 -329.99689 -329.99689 8.9378277 -27.799137 49.575258 5.0373617 -329.99689 0 996000 -329.99695 -329.99695 -3.9194552 -4.799199 -0.96237387 -5.9967929 -329.99695 0 996100 -329.99695 -329.99695 -0.67749409 -1.5775378 -0.26946825 -0.18547621 -329.99695 0 996200 -329.99695 -329.99695 -0.017381796 0.013186938 0.11405136 -0.17938369 -329.99695 0 996300 -329.99695 -329.99695 0.018021425 -0.061655124 0.00086316324 0.11485624 -329.99695 0 996400 -329.99695 -329.99695 -0.046834069 -0.052076265 0.074513007 -0.16293895 -329.99695 0 996500 -329.99695 -329.99695 0.015964567 0.014724804 0.0059046251 0.027264272 -329.99695 0 996600 -329.99695 -329.99695 2.0476548e-05 0.0001081844 -4.5046937e-05 -1.7078213e-06 -329.99695 0 996700 -329.99695 -329.99695 2.7971495e-07 6.5132265e-07 2.1614592e-06 -1.973637e-06 -329.99695 0 996730 -329.99695 -329.99695 5.812e-09 4.1399641e-08 3.099352e-08 -5.4957161e-08 -329.99695 0 Loop time of 0.96189 on 1 procs for 925 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 = -329.987750952 -329.996954474 -329.996954474 Force two-norm initial, final = 1.44791 1.15902e-10 Force max component initial, final = 1.39871 6.82088e-11 Final line search alpha, max atom move = 1 6.82088e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7566 | 0.7566 | 0.7566 | 0.0 | 78.66 Neigh | 0.077604 | 0.077604 | 0.077604 | 0.0 | 8.07 Comm | 0.041351 | 0.041351 | 0.041351 | 0.0 | 4.30 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.08522 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 129 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996730 -330.08434 -330.08434 -413.58511 -40.22411 -28.498896 -1172.0323 -330.08434 0 996800 -330.09466 -330.09466 -53.291249 -14.589331 -65.179338 -80.105078 -330.09466 0 996900 -330.09483 -330.09483 13.332278 6.9919062 12.630111 20.374816 -330.09483 0 997000 -330.09483 -330.09483 0.61463388 0.29728304 1.368211 0.17840763 -330.09483 0 997100 -330.09483 -330.09483 -0.58060541 -0.38869257 -2.2395721 0.88644846 -330.09483 0 997200 -330.09483 -330.09483 0.18653456 0.16794535 0.16803094 0.22362739 -330.09483 0 997300 -330.09483 -330.09483 -4.2852236e-05 1.2632518e-05 -0.00012259792 -1.8591309e-05 -330.09483 0 997399 -330.09483 -330.09483 -3.41652e-06 -2.0275968e-06 -5.9274249e-06 -2.2945384e-06 -330.09483 0 Loop time of 1.07484 on 1 procs for 669 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08433646 -330.094831655 -330.094831655 Force two-norm initial, final = 1.50806 8.73142e-09 Force max component initial, final = 1.45386 7.35009e-09 Final line search alpha, max atom move = 1 7.35009e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84104 | 0.84104 | 0.84104 | 0.0 | 78.25 Neigh | 0.090084 | 0.090084 | 0.090084 | 0.0 | 8.38 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 1.83 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.04 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.1229 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997399 -330.18553 -330.18553 -414.28153 -64.544893 -8.7220496 -1169.5776 -330.18553 0 997400 -330.18609 -330.18609 347.79702 501.31654 524.41449 17.660031 -330.18609 0 997500 -330.19658 -330.19658 37.786447 39.234295 32.771221 41.353824 -330.19658 0 997600 -330.19667 -330.19667 -6.3938653 -5.0741395 -9.0195367 -5.0879197 -330.19667 0 997700 -330.19667 -330.19667 -1.7888153 -2.1256947 -0.95474693 -2.2860043 -330.19667 0 997800 -330.19667 -330.19667 0.59891565 0.44687227 0.36691285 0.98296182 -330.19667 0 997900 -330.19667 -330.19667 0.1825179 -0.13956668 0.45993772 0.22718267 -330.19667 0 998000 -330.19667 -330.19667 0.40222528 0.8725828 0.20118604 0.132907 -330.19667 0 998100 -330.19667 -330.19667 0.061190276 0.076636503 0.090389982 0.016544344 -330.19667 0 998200 -330.19667 -330.19667 -0.00704154 -0.0039479078 -0.0052880212 -0.011888691 -330.19667 0 998300 -330.19667 -330.19667 3.6036553e-05 0.00040284465 1.7414852e-06 -0.00029647648 -330.19667 0 998400 -330.19667 -330.19667 2.5676743e-06 1.5288712e-06 2.2303024e-06 3.9438493e-06 -330.19667 0 998500 -330.19667 -330.19667 4.923299e-07 5.2449504e-07 4.7502255e-07 4.7747212e-07 -330.19667 0 998512 -330.19667 -330.19667 1.120142e-07 7.7490119e-07 6.1121138e-08 -4.9997974e-07 -330.19667 0 Loop time of 1.21992 on 1 procs for 1113 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 = -330.185530883 -330.196670854 -330.196670854 Force two-norm initial, final = 1.50843 1.14868e-09 Force max component initial, final = 1.45029 9.60333e-10 Final line search alpha, max atom move = 1 9.60333e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96584 | 0.96584 | 0.96584 | 0.0 | 79.17 Neigh | 0.084234 | 0.084234 | 0.084234 | 0.0 | 6.90 Comm | 0.044167 | 0.044167 | 0.044167 | 0.0 | 3.62 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.11 Other | | 0.1241 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998512 -330.28528 -330.28528 -396.11669 -96.048209 21.365021 -1113.6669 -330.28528 0 998600 -330.2961 -330.2961 -20.510035 -0.37768811 -26.306997 -34.845419 -330.2961 0 998700 -330.29616 -330.29616 -1.8030463 -2.100607 -0.10758629 -3.2009455 -330.29616 0 998800 -330.29616 -330.29616 -0.032269416 -0.11956866 -0.053349483 0.076109898 -330.29616 0 998900 -330.29616 -330.29616 0.019846276 0.040960364 -0.0064697405 0.025048204 -330.29616 0 999000 -330.29616 -330.29616 -0.00063797006 -0.00037314978 -9.8703652e-05 -0.0014420567 -330.29616 0 999083 -330.29616 -330.29616 6.5828348e-06 5.5796923e-06 5.1928476e-06 8.9759645e-06 -330.29616 0 Loop time of 0.719123 on 1 procs for 571 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285284346 -330.296160729 -330.296160729 Force two-norm initial, final = 1.44175 2.03302e-08 Force max component initial, final = 1.38047 1.11294e-08 Final line search alpha, max atom move = 1 1.11294e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59024 | 0.59024 | 0.59024 | 0.0 | 82.08 Neigh | 0.043581 | 0.043581 | 0.043581 | 0.0 | 6.06 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.59 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.06591 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999083 -330.37597 -330.37597 -353.2786 -132.65007 60.147577 -987.3333 -330.37597 0 999100 -330.38455 -330.38455 -91.31528 -210.11654 124.11272 -187.94203 -330.38455 0 999200 -330.38532 -330.38532 -7.9748966 -10.057442 6.7851544 -20.652402 -330.38532 0 999300 -330.38535 -330.38535 -2.3245653 -4.927305 -3.1601715 1.1137808 -330.38535 0 999400 -330.38535 -330.38535 -0.41916979 -0.71184072 -0.66550504 0.11983638 -330.38535 0 999500 -330.38535 -330.38535 -0.10808597 -0.059932812 -0.13818027 -0.12614481 -330.38535 0 999600 -330.38535 -330.38535 -0.0023015656 0.022872205 -0.0091943295 -0.020582572 -330.38535 0 999700 -330.38535 -330.38535 0.00075316117 -0.0027540345 0.0033061128 0.0017074052 -330.38535 0 999720 -330.38535 -330.38535 0.00033330641 0.0010611152 0.0026826617 -0.0027438577 -330.38535 0 Loop time of 0.620922 on 1 procs for 637 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375974142 -330.385354651 -330.385354651 Force two-norm initial, final = 1.28823 8.70227e-06 Force max component initial, final = 1.22347 3.40107e-06 Final line search alpha, max atom move = 1 3.40107e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49409 | 0.49409 | 0.49409 | 0.0 | 79.57 Neigh | 0.048475 | 0.048475 | 0.048475 | 0.0 | 7.81 Comm | 0.019927 | 0.019927 | 0.019927 | 0.0 | 3.21 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.11 Other | | 0.0576 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999720 -330.44922 -330.44922 -275.49251 -164.37383 102.37714 -764.48084 -330.44922 0 999800 -330.45556 -330.45556 32.428763 -6.814392 118.08274 -13.982058 -330.45556 0 999900 -330.45565 -330.45565 2.3705286 3.0505973 4.6963567 -0.63536814 -330.45565 0 1000000 -330.45566 -330.45566 0.34159051 0.24149009 0.42375586 0.35952559 -330.45566 0 1000100 -330.45566 -330.45566 0.00012814211 -0.0039018994 0.0051661136 -0.00087978785 -330.45566 0 1000191 -330.45566 -330.45566 -3.6890329e-06 -3.0433504e-06 -3.4933862e-06 -4.5303621e-06 -330.45566 0 Loop time of 0.481732 on 1 procs for 471 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 = -330.449217546 -330.455657423 -330.455657423 Force two-norm initial, final = 1.018 3.40523e-08 Force max component initial, final = 0.94704 9.4228e-09 Final line search alpha, max atom move = 1 9.4228e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36348 | 0.36348 | 0.36348 | 0.0 | 75.45 Neigh | 0.044382 | 0.044382 | 0.044382 | 0.0 | 9.21 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 3.25 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.012392 | 0.012392 | 0.012392 | 0.0 | 2.57 Other | | 0.04575 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000191 -330.49791 -330.49791 -155.28241 -170.92575 143.90357 -438.82506 -330.49791 0 1000200 -330.49973 -330.49973 62.481985 114.62127 122.59799 -49.773302 -330.49973 0 1000300 -330.50047 -330.50047 0.016354391 3.2600023 -1.743534 -1.4674051 -330.50047 0 1000400 -330.50047 -330.50047 -0.036647279 -0.64387855 -1.0443655 1.5783022 -330.50047 0 1000500 -330.50047 -330.50047 -0.7706831 -0.8213882 -0.74093945 -0.74972166 -330.50047 0 1000600 -330.50047 -330.50047 -0.94709934 -1.8684748 -1.088738 0.11591474 -330.50047 0 1000700 -330.50047 -330.50047 -0.098167153 -0.040808691 0.036147863 -0.28984063 -330.50047 0 1000800 -330.50047 -330.50047 -0.046239127 -0.057966839 0.031282279 -0.11203282 -330.50047 0 1000900 -330.50047 -330.50047 -0.036422179 -0.040140124 -0.03079182 -0.038334593 -330.50047 0 1000960 -330.50047 -330.50047 -4.60712e-05 5.3592448e-06 -9.1163592e-05 -5.2409253e-05 -330.50047 0 Loop time of 1.34005 on 1 procs for 769 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.497906788 -330.500472001 -330.500472001 Force two-norm initial, final = 0.633559 1.12552e-06 Force max component initial, final = 0.543486 2.499e-07 Final line search alpha, max atom move = 1 2.499e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 79.35 Neigh | 0.07679 | 0.07679 | 0.07679 | 0.0 | 5.73 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 2.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.06 Other | | 0.162 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000960 -330.51911 -330.51911 -40.920652 -170.25431 178.82665 -131.3343 -330.51911 0 1001000 -330.51942 -330.51942 -15.12907 13.172914 -28.672778 -29.887345 -330.51942 0 1001100 -330.51944 -330.51944 0.016007266 -0.1901632 1.8833382 -1.6451533 -330.51944 0 1001200 -330.51944 -330.51944 2.1750472 2.301536 1.8242379 2.3993677 -330.51944 0 1001300 -330.51944 -330.51944 0.39564966 0.23769926 0.73362014 0.21562956 -330.51944 0 1001400 -330.51944 -330.51944 0.0041992107 0.048297911 -0.075942638 0.040242359 -330.51944 0 1001486 -330.51944 -330.51944 0.0016422503 0.0021586911 0.0010807385 0.0016873214 -330.51944 0 Loop time of 0.898076 on 1 procs for 526 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519108628 -330.519442593 -330.519442593 Force two-norm initial, final = 0.351149 4.1324e-06 Force max component initial, final = 0.221443 2.67356e-06 Final line search alpha, max atom move = 1 2.67356e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75598 | 0.75598 | 0.75598 | 0.0 | 84.18 Neigh | 0.028228 | 0.028228 | 0.028228 | 0.0 | 3.14 Comm | 0.014434 | 0.014434 | 0.014434 | 0.0 | 1.61 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.04 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.06 Other | | 0.09855 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 55 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 : 1001486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001486 -330.51558 -330.51558 40.904528 -190.64799 215.13259 98.228984 -330.51558 0 1001500 -330.51577 -330.51577 -7.1019582 -6.5128338 -6.7170633 -8.0759774 -330.51577 0 1001600 -330.51579 -330.51579 -0.19763836 0.015768556 -0.054534743 -0.55414889 -330.51579 0 1001700 -330.51579 -330.51579 -0.42033501 -0.41942464 -0.12211131 -0.71946908 -330.51579 0 1001800 -330.51579 -330.51579 -0.32198103 0.024536959 -0.80776222 -0.18271782 -330.51579 0 1001900 -330.51579 -330.51579 -0.019889755 0.029787601 -0.093251093 0.0037942266 -330.51579 0 1002000 -330.51579 -330.51579 -0.092206271 -0.07263934 -0.051024607 -0.15295487 -330.51579 0 1002100 -330.51579 -330.51579 -0.011996227 0.025825623 -0.020071996 -0.041742308 -330.51579 0 1002200 -330.51579 -330.51579 -0.072168913 -0.025062061 -0.11552175 -0.07592293 -330.51579 0 1002300 -330.51579 -330.51579 1.7827659e-07 -3.6650009e-06 4.861597e-06 -6.6176638e-07 -330.51579 0 1002400 -330.51579 -330.51579 7.5441147e-08 2.4206756e-07 -1.6043116e-07 1.4468705e-07 -330.51579 0 1002488 -330.51579 -330.51579 3.5372982e-08 2.4369969e-08 4.958733e-08 3.2161647e-08 -330.51579 0 Loop time of 1.1078 on 1 procs for 1002 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 = -330.515577302 -330.515788364 -330.515788364 Force two-norm initial, final = 0.378833 7.94712e-11 Force max component initial, final = 0.26639 6.13879e-11 Final line search alpha, max atom move = 1 6.13879e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94625 | 0.94625 | 0.94625 | 0.0 | 85.42 Neigh | 0.0093629 | 0.0093629 | 0.0093629 | 0.0 | 0.85 Comm | 0.069986 | 0.069986 | 0.069986 | 0.0 | 6.32 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.10 Other | | 0.08092 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 23 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 : 1002488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002488 -330.49251 -330.49251 122.30585 -202.20437 248.56944 320.55246 -330.49251 0 1002500 -330.49343 -330.49343 -7.7129984 64.759134 -12.720403 -75.177727 -330.49343 0 1002600 -330.49356 -330.49356 -0.64251083 -0.6655459 -0.91675721 -0.34522937 -330.49356 0 1002700 -330.49356 -330.49356 -0.33638663 0.16282014 -0.88807869 -0.28390134 -330.49356 0 1002800 -330.49356 -330.49356 -0.067231993 -0.08628713 -0.10268426 -0.012724586 -330.49356 0 1002900 -330.49356 -330.49356 -0.0025724338 0.0080148926 -0.012861674 -0.0028705196 -330.49356 0 1003000 -330.49356 -330.49356 0.00067349727 0.00164608 7.4674539e-05 0.00029973731 -330.49356 0 1003100 -330.49356 -330.49356 -1.4179259e-05 -4.0468499e-05 1.214921e-05 -1.4218489e-05 -330.49356 0 1003200 -330.49356 -330.49356 -2.507038e-07 -1.1599547e-07 -4.7977819e-08 -5.8813812e-07 -330.49356 0 1003204 -330.49356 -330.49356 1.2952743e-08 -2.3908749e-08 -2.3491999e-08 8.6258976e-08 -330.49356 0 Loop time of 1.15715 on 1 procs for 716 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492512883 -330.493559661 -330.493559661 Force two-norm initial, final = 0.57455 2.42977e-10 Force max component initial, final = 0.396941 1.06804e-10 Final line search alpha, max atom move = 1 1.06804e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96277 | 0.96277 | 0.96277 | 0.0 | 83.20 Neigh | 0.029748 | 0.029748 | 0.029748 | 0.0 | 2.57 Comm | 0.042682 | 0.042682 | 0.042682 | 0.0 | 3.69 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.1211 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1003204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003204 -330.45708 -330.45708 160.87842 -204.99406 249.86712 437.76221 -330.45708 0 1003300 -330.45882 -330.45882 0.80021111 -0.10875777 1.0231427 1.4862484 -330.45882 0 1003400 -330.45882 -330.45882 0.14130956 0.0067756421 0.12073179 0.29642126 -330.45882 0 1003500 -330.45882 -330.45882 -0.015861255 -0.095910281 0.27968228 -0.23135576 -330.45882 0 1003600 -330.45882 -330.45882 -0.051957591 -0.0026506028 -0.037803849 -0.11541832 -330.45882 0 1003700 -330.45882 -330.45882 -0.0995175 -0.075888857 -0.1028175 -0.11984614 -330.45882 0 1003800 -330.45882 -330.45882 -0.0026211506 -0.0021000063 -0.0026436431 -0.0031198023 -330.45882 0 1003900 -330.45882 -330.45882 -0.0013970055 -0.0022251829 -0.0007684155 -0.001197418 -330.45882 0 1004000 -330.45882 -330.45882 1.1047541e-06 1.8291755e-07 1.5216042e-06 1.6097407e-06 -330.45882 0 1004004 -330.45882 -330.45882 -6.3086334e-08 -3.653174e-07 -1.970013e-07 3.730597e-07 -330.45882 0 Loop time of 1.226 on 1 procs for 800 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457080026 -330.458823546 -330.458823546 Force two-norm initial, final = 0.694086 8.47165e-10 Force max component initial, final = 0.542129 4.61938e-10 Final line search alpha, max atom move = 1 4.61938e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97616 | 0.97616 | 0.97616 | 0.0 | 79.62 Neigh | 0.052268 | 0.052268 | 0.052268 | 0.0 | 4.26 Comm | 0.049915 | 0.049915 | 0.049915 | 0.0 | 4.07 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.01657 | 0.01657 | 0.01657 | 0.0 | 1.35 Other | | 0.1309 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004004 -330.41605 -330.41605 167.83216 -192.28879 228.0978 467.68749 -330.41605 0 1004100 -330.41794 -330.41794 5.7303968 1.0442668 5.7381089 10.408815 -330.41794 0 1004200 -330.41794 -330.41794 -0.71887047 0.39247018 -0.86483762 -1.684244 -330.41794 0 1004300 -330.41794 -330.41794 -0.61957263 -0.74805705 -0.24192239 -0.86873844 -330.41794 0 1004400 -330.41794 -330.41794 -0.20781694 -0.14089164 -0.35669894 -0.12586026 -330.41794 0 1004500 -330.41794 -330.41794 -0.11728582 -0.1589034 -0.10059962 -0.092354421 -330.41794 0 1004600 -330.41794 -330.41794 -0.0014176454 0.006822252 -0.0058414754 -0.0052337128 -330.41794 0 1004700 -330.41794 -330.41794 -0.0014709388 -0.0018463682 -0.0009029515 -0.0016634967 -330.41794 0 1004800 -330.41794 -330.41794 2.9626755e-09 -2.861294e-08 2.2451327e-08 1.5049639e-08 -330.41794 0 1004846 -330.41794 -330.41794 4.1751348e-09 -1.860609e-09 7.0775316e-09 7.3084818e-09 -330.41794 0 Loop time of 1.03804 on 1 procs for 842 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41605054 -330.417942487 -330.417942487 Force two-norm initial, final = 0.709482 2.40862e-11 Force max component initial, final = 0.579251 9.05059e-12 Final line search alpha, max atom move = 1 9.05059e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86456 | 0.86456 | 0.86456 | 0.0 | 83.29 Neigh | 0.072978 | 0.072978 | 0.072978 | 0.0 | 7.03 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 2.08 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.09 Other | | 0.07788 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004846 -330.37478 -330.37478 158.95449 -157.59452 194.3072 440.1508 -330.37478 0 1004900 -330.37638 -330.37638 6.6550825 -0.36137748 16.318638 4.0079866 -330.37638 0 1005000 -330.37641 -330.37641 -0.73630432 0.07052655 -0.88799087 -1.3914486 -330.37641 0 1005100 -330.37641 -330.37641 -0.16676705 -0.11336431 -0.17341784 -0.21351898 -330.37641 0 1005200 -330.37641 -330.37641 1.2449074e-05 -0.00043476973 0.00045249552 1.9621432e-05 -330.37641 0 1005278 -330.37641 -330.37641 -1.272792e-06 1.436939e-05 4.5256777e-06 -2.2713444e-05 -330.37641 0 Loop time of 0.347646 on 1 procs for 432 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 = -330.374779265 -330.376412388 -330.376412388 Force two-norm initial, final = 0.648785 3.39989e-08 Force max component initial, final = 0.545206 2.81313e-08 Final line search alpha, max atom move = 1 2.81313e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27908 | 0.27908 | 0.27908 | 0.0 | 80.28 Neigh | 0.026874 | 0.026874 | 0.026874 | 0.0 | 7.73 Comm | 0.011006 | 0.011006 | 0.011006 | 0.0 | 3.17 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.11 Other | | 0.03022 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 1005278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005278 -330.33761 -330.33761 144.20977 -97.363074 154.94483 375.04754 -330.33761 0 1005300 -330.33871 -330.33871 -44.492139 3.9022128 -97.497475 -39.881153 -330.33871 0 1005400 -330.33878 -330.33878 1.3142338 0.80323091 3.4758524 -0.33638187 -330.33878 0 1005500 -330.33878 -330.33878 0.26595266 0.51436014 -0.08138912 0.36488695 -330.33878 0 1005600 -330.33878 -330.33878 0.088923266 0.078845964 -0.02399741 0.21192125 -330.33878 0 1005693 -330.33878 -330.33878 0.021606524 0.040211437 -0.01541909 0.040027224 -330.33878 0 Loop time of 0.359859 on 1 procs for 415 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33760527 -330.338784527 -330.338784527 Force two-norm initial, final = 0.5362 9.45422e-05 Force max component initial, final = 0.464613 4.98266e-05 Final line search alpha, max atom move = 1 4.98266e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29336 | 0.29336 | 0.29336 | 0.0 | 81.52 Neigh | 0.021418 | 0.021418 | 0.021418 | 0.0 | 5.95 Comm | 0.011235 | 0.011235 | 0.011235 | 0.0 | 3.12 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.12 Other | | 0.03335 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 1005693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005693 -330.30805 -330.30805 123.05184 -26.67634 112.06977 283.76208 -330.30805 0 1005700 -330.30854 -330.30854 -9.4104822 0.24508182 0.84931985 -29.325848 -330.30854 0 1005800 -330.30873 -330.30873 0.45457609 -1.7740261 0.21579948 2.9219549 -330.30873 0 1005900 -330.30874 -330.30874 -0.09878817 -0.29448055 0.19942024 -0.2013042 -330.30874 0 1006000 -330.30874 -330.30874 -0.038565772 -0.041334714 0.064899855 -0.13926246 -330.30874 0 1006100 -330.30874 -330.30874 0.00088313207 0.0008473158 0.00089628326 0.00090579716 -330.30874 0 1006109 -330.30874 -330.30874 2.6892894e-05 4.8192196e-05 1.2159021e-05 2.0327466e-05 -330.30874 0 Loop time of 0.550566 on 1 procs for 416 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308045878 -330.308735193 -330.308735193 Force two-norm initial, final = 0.394886 2.62491e-07 Force max component initial, final = 0.351564 6.54884e-08 Final line search alpha, max atom move = 1 6.54884e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45008 | 0.45008 | 0.45008 | 0.0 | 81.75 Neigh | 0.01568 | 0.01568 | 0.01568 | 0.0 | 2.85 Comm | 0.011343 | 0.011343 | 0.011343 | 0.0 | 2.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.0091615 | 0.0091615 | 0.0091615 | 0.0 | 1.66 Other | | 0.06421 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1006109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006109 -330.28852 -330.28852 83.25548 15.850343 64.820744 169.09535 -330.28852 0 1006200 -330.28879 -330.28879 -2.1108108 -1.4434304 -2.092776 -2.796226 -330.28879 0 1006300 -330.28879 -330.28879 -0.85362546 -1.4980857 -1.255787 0.19299639 -330.28879 0 1006400 -330.28879 -330.28879 -0.084883782 -0.62477323 0.35136502 0.018756864 -330.28879 0 1006500 -330.28879 -330.28879 -0.00061778344 -0.0027060131 0.0080329287 -0.0071802659 -330.28879 0 1006600 -330.28879 -330.28879 0.00021888831 0.00019221902 0.00023089406 0.00023355184 -330.28879 0 1006700 -330.28879 -330.28879 -5.745643e-06 -1.2057778e-05 -4.5359702e-05 4.0180551e-05 -330.28879 0 1006800 -330.28879 -330.28879 3.4224783e-09 -3.3147357e-09 6.3560003e-09 7.2261703e-09 -330.28879 0 1006819 -330.28879 -330.28879 6.5857427e-09 2.8308304e-09 3.0423398e-09 1.3884058e-08 -330.28879 0 Loop time of 1.13207 on 1 procs for 710 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.288518568 -330.288787964 -330.288787964 Force two-norm initial, final = 0.235513 2.04828e-11 Force max component initial, final = 0.209518 1.72031e-11 Final line search alpha, max atom move = 1 1.72031e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 88.42 Neigh | 0.01281 | 0.01281 | 0.01281 | 0.0 | 1.13 Comm | 0.017459 | 0.017459 | 0.017459 | 0.0 | 1.54 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.09995 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1006819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006819 -330.2801 -330.2801 18.910889 7.2901582 13.509703 35.932808 -330.2801 0 1006900 -330.28013 -330.28013 0.73420176 -0.1731792 0.93631927 1.4394652 -330.28013 0 1007000 -330.28013 -330.28013 0.47794175 0.56020007 -0.29804895 1.1716741 -330.28013 0 1007100 -330.28013 -330.28013 0.40160994 1.0990999 0.088579926 0.01714997 -330.28013 0 1007200 -330.28013 -330.28013 -0.24378095 -0.24913979 -0.35355424 -0.12864882 -330.28013 0 1007300 -330.28013 -330.28013 0.0006140582 0.0022393845 0.00046244977 -0.00085965964 -330.28013 0 1007400 -330.28013 -330.28013 1.4937496e-06 5.3903193e-06 -7.759271e-06 6.8502003e-06 -330.28013 0 1007500 -330.28013 -330.28013 -1.9699073e-06 -1.9415679e-06 -1.3185116e-06 -2.6496422e-06 -330.28013 0 1007600 -330.28013 -330.28013 8.9448587e-10 1.4307033e-08 -9.9165093e-11 -1.152441e-08 -330.28013 0 1007644 -330.28013 -330.28013 6.6224875e-09 5.0739165e-09 4.7400063e-09 1.005354e-08 -330.28013 0 Loop time of 0.873075 on 1 procs for 825 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 = -330.280097385 -330.280128919 -330.280128919 Force two-norm initial, final = 0.0541301 1.64304e-11 Force max component initial, final = 0.0445256 1.24578e-11 Final line search alpha, max atom move = 1 1.24578e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76003 | 0.76003 | 0.76003 | 0.0 | 87.05 Neigh | 0.0085702 | 0.0085702 | 0.0085702 | 0.0 | 0.98 Comm | 0.045611 | 0.045611 | 0.045611 | 0.0 | 5.22 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.09 Other | | 0.05794 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1007644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007644 -330.28298 -330.28298 -55.244045 -25.263665 -38.525111 -101.94336 -330.28298 0 1007700 -330.28305 -330.28305 -2.6808801 -3.829061 -1.4266736 -2.7869057 -330.28305 0 1007800 -330.28305 -330.28305 -0.37950086 0.25744105 -0.50489608 -0.89104756 -330.28305 0 1007900 -330.28306 -330.28306 -0.77885107 -1.5911532 -0.90591281 0.16051275 -330.28306 0 1008000 -330.28306 -330.28306 1.1684479 1.0030217 2.6797437 -0.17742163 -330.28306 0 1008100 -330.28306 -330.28306 -0.047273192 -0.17644594 0.024108895 0.010517468 -330.28306 0 1008200 -330.28306 -330.28306 -0.10180122 -0.095412838 -0.075940477 -0.13405034 -330.28306 0 1008300 -330.28306 -330.28306 -0.10199779 -0.086855014 -0.14055931 -0.078579053 -330.28306 0 1008400 -330.28306 -330.28306 0.011313795 0.017498638 0.013097561 0.0033451862 -330.28306 0 1008463 -330.28306 -330.28306 0.00010874836 0.00016951549 0.00024076985 -8.4040258e-05 -330.28306 0 Loop time of 1.02796 on 1 procs for 819 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28298006 -330.283055985 -330.283055985 Force two-norm initial, final = 0.142481 1.5654e-06 Force max component initial, final = 0.126324 3.44944e-07 Final line search alpha, max atom move = 1 3.44944e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90275 | 0.90275 | 0.90275 | 0.0 | 87.82 Neigh | 0.0080237 | 0.0080237 | 0.0080237 | 0.0 | 0.78 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 3.25 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.26 Other | | 0.07061 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1008463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008463 -330.29696 -330.29696 -115.18237 -30.404555 -87.210012 -227.93253 -330.29696 0 1008500 -330.29733 -330.29733 2.4384252 -1.4379949 0.42925645 8.3240141 -330.29733 0 1008600 -330.29734 -330.29734 -0.64265676 0.15112422 -0.097387713 -1.9817068 -330.29734 0 1008700 -330.29734 -330.29734 -1.3255886 -2.2446673 -0.92080572 -0.81129267 -330.29734 0 1008800 -330.29734 -330.29734 -0.53210878 0.34188839 -1.6116272 -0.32658753 -330.29734 0 1008900 -330.29734 -330.29734 -0.043420928 -0.016775716 -0.034928898 -0.078558168 -330.29734 0 1009000 -330.29734 -330.29734 0.011963677 0.020313485 0.0039970221 0.011580524 -330.29734 0 1009100 -330.29734 -330.29734 4.6824109e-06 3.0824276e-07 1.2609107e-05 1.1298829e-06 -330.29734 0 1009200 -330.29734 -330.29734 8.452791e-08 4.3885e-07 -2.4368453e-07 5.8418262e-08 -330.29734 0 1009300 -330.29734 -330.29734 -1.7897811e-08 -3.2913217e-09 3.1341491e-09 -5.353626e-08 -330.29734 0 1009313 -330.29734 -330.29734 -1.2393148e-08 -2.4309676e-08 -8.427769e-09 -4.4419987e-09 -330.29734 0 Loop time of 1.19656 on 1 procs for 850 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29695691 -330.297344881 -330.297344881 Force two-norm initial, final = 0.314105 3.27936e-11 Force max component initial, final = 0.28243 3.01192e-11 Final line search alpha, max atom move = 1 3.01192e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 84.00 Neigh | 0.033158 | 0.033158 | 0.033158 | 0.0 | 2.77 Comm | 0.034588 | 0.034588 | 0.034588 | 0.0 | 2.89 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.1228 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 36 Dangerous builds = 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 : 1009313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009313 -330.32102 -330.32102 -150.52122 12.382798 -130.31515 -333.6313 -330.32102 0 1009400 -330.32186 -330.32186 -4.8476913 -3.22947 0.42766697 -11.741271 -330.32186 0 1009500 -330.32188 -330.32188 -3.8267187 -6.4131629 -1.8799098 -3.1870832 -330.32188 0 1009600 -330.32188 -330.32188 -0.025327019 -0.0027226485 -0.05768921 -0.0155692 -330.32188 0 1009700 -330.32188 -330.32188 -4.5127606e-06 -0.0041791765 0.0043317382 -0.00016609997 -330.32188 0 1009800 -330.32188 -330.32188 -3.7594786e-06 -2.5065561e-06 -3.174675e-06 -5.5972048e-06 -330.32188 0 1009833 -330.32188 -330.32188 -8.5028491e-09 -2.5630215e-06 2.4321243e-06 1.0538862e-07 -330.32188 0 Loop time of 0.422066 on 1 procs for 520 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.321022018 -330.321884164 -330.321884164 Force two-norm initial, final = 0.458181 4.39027e-09 Force max component initial, final = 0.413361 3.17494e-09 Final line search alpha, max atom move = 1 3.17494e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33683 | 0.33683 | 0.33683 | 0.0 | 79.81 Neigh | 0.032655 | 0.032655 | 0.032655 | 0.0 | 7.74 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 3.29 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.13 Other | | 0.03808 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009833 -330.35298 -330.35298 -170.67835 76.641989 -168.69657 -419.98046 -330.35298 0 1009900 -330.35436 -330.35436 0.22399628 0.76940936 -2.5504416 2.4530211 -330.35436 0 1010000 -330.35439 -330.35439 0.017960122 -0.22685837 0.076154456 0.20458428 -330.35439 0 1010100 -330.35439 -330.35439 -0.073753058 -0.098830757 -0.086253621 -0.036174796 -330.35439 0 1010200 -330.35439 -330.35439 0.025535208 0.013850244 0.034403791 0.028351589 -330.35439 0 1010300 -330.35439 -330.35439 4.2814777e-05 4.6610583e-05 4.3429548e-05 3.8404199e-05 -330.35439 0 1010400 -330.35439 -330.35439 2.1984638e-07 1.7548655e-07 1.7545287e-07 3.0859971e-07 -330.35439 0 1010456 -330.35439 -330.35439 5.7535459e-09 9.5304759e-09 6.6887648e-10 7.0612854e-09 -330.35439 0 Loop time of 0.597029 on 1 procs for 623 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 = -330.352977072 -330.354385835 -330.354385835 Force two-norm initial, final = 0.586091 1.95818e-11 Force max component initial, final = 0.520281 1.18032e-11 Final line search alpha, max atom move = 1 1.18032e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50664 | 0.50664 | 0.50664 | 0.0 | 84.86 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 2.98 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 2.48 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.05705 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 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 : 1010456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010456 -330.38972 -330.38972 -186.97369 127.94134 -203.9221 -484.94031 -330.38972 0 1010500 -330.39156 -330.39156 19.284396 15.968132 -13.429654 55.314711 -330.39156 0 1010600 -330.39166 -330.39166 1.4409004 1.247752 -0.24711816 3.3220673 -330.39166 0 1010700 -330.39166 -330.39166 -0.26466774 0.24499079 -1.9168824 0.87788838 -330.39166 0 1010800 -330.39166 -330.39166 -0.0055686952 -0.1450939 -0.081606823 0.20999464 -330.39166 0 1010828 -330.39166 -330.39166 0.012175297 0.047892596 0.016338626 -0.02770533 -330.39166 0 Loop time of 0.349282 on 1 procs for 372 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389721629 -330.391658043 -330.391658043 Force two-norm initial, final = 0.68997 9.79351e-05 Force max component initial, final = 0.600671 5.92992e-05 Final line search alpha, max atom move = 1 5.92992e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27739 | 0.27739 | 0.27739 | 0.0 | 79.42 Neigh | 0.032255 | 0.032255 | 0.032255 | 0.0 | 9.23 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 3.14 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.10 Other | | 0.02826 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010828 -330.42741 -330.42741 -195.79671 158.73726 -234.41954 -511.70784 -330.42741 0 1010900 -330.42962 -330.42962 -28.628268 -12.568795 -16.339956 -56.976053 -330.42962 0 1011000 -330.42966 -330.42966 0.4142433 2.5418896 -0.51485473 -0.78430496 -330.42966 0 1011100 -330.42966 -330.42966 -0.63704568 -0.70624984 -0.67912409 -0.52576311 -330.42966 0 1011200 -330.42966 -330.42966 -0.32861349 -0.7330412 0.063460316 -0.31625958 -330.42966 0 1011300 -330.42966 -330.42966 -0.014171215 -0.016220997 -0.053221864 0.026929215 -330.42966 0 1011400 -330.42966 -330.42966 -9.9313493e-05 -0.0012015514 0.00097297388 -6.9362947e-05 -330.42966 0 1011500 -330.42966 -330.42966 -1.2203946e-06 1.6311504e-06 1.8866797e-06 -7.179014e-06 -330.42966 0 1011600 -330.42966 -330.42966 -3.851438e-08 -4.9965414e-08 -2.3823213e-09 -6.3195404e-08 -330.42966 0 1011601 -330.42966 -330.42966 2.4484066e-07 2.4556399e-07 2.1411207e-07 2.7484593e-07 -330.42966 0 Loop time of 0.719697 on 1 procs for 773 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.42740923 -330.42965619 -330.42965619 Force two-norm initial, final = 0.743984 5.69473e-10 Force max component initial, final = 0.633729 3.40442e-10 Final line search alpha, max atom move = 1 3.40442e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60869 | 0.60869 | 0.60869 | 0.0 | 84.58 Neigh | 0.030576 | 0.030576 | 0.030576 | 0.0 | 4.25 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 2.59 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.10 Other | | 0.06088 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011601 -330.46088 -330.46088 -182.17986 178.65986 -254.75225 -470.4472 -330.46088 0 1011700 -330.46291 -330.46291 -1.2378862 -6.1941578 -0.93349377 3.4139929 -330.46291 0 1011800 -330.46293 -330.46293 -0.24212272 -0.57361337 0.24123336 -0.39398813 -330.46293 0 1011900 -330.46293 -330.46293 0.030453599 0.076289755 -0.24283989 0.25791094 -330.46293 0 1012000 -330.46293 -330.46293 0.010446284 0.0031660727 -0.0030212648 0.031194044 -330.46293 0 1012100 -330.46293 -330.46293 0.012574392 -0.021525594 0.015784065 0.043464705 -330.46293 0 1012200 -330.46293 -330.46293 0.0004321143 0.00047680137 0.00026899929 0.00055054224 -330.46293 0 1012300 -330.46293 -330.46293 0.00060118739 0.0006440465 0.00041730297 0.00074221271 -330.46293 0 1012400 -330.46293 -330.46293 -2.3029142e-08 -3.0598486e-08 -5.363463e-08 1.5145689e-08 -330.46293 0 1012465 -330.46293 -330.46293 -5.5074683e-09 -5.7288423e-09 -3.2987155e-09 -7.4948472e-09 -330.46293 0 Loop time of 0.772013 on 1 procs for 864 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.460879627 -330.462927042 -330.462927042 Force two-norm initial, final = 0.716042 1.41047e-11 Force max component initial, final = 0.582533 9.28206e-12 Final line search alpha, max atom move = 1 9.28206e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64402 | 0.64402 | 0.64402 | 0.0 | 83.42 Neigh | 0.032167 | 0.032167 | 0.032167 | 0.0 | 4.17 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 2.72 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.12 Other | | 0.0738 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012465 -330.48312 -330.48312 -129.89563 195.56678 -256.29731 -328.95635 -330.48312 0 1012500 -330.48422 -330.48422 17.437933 10.648798 26.206126 15.458875 -330.48422 0 1012600 -330.48431 -330.48431 0.014911263 0.28472686 -0.30786721 0.067874135 -330.48431 0 1012700 -330.48431 -330.48431 0.23254889 1.0054433 -1.2864573 0.97866067 -330.48431 0 1012800 -330.48431 -330.48431 -0.094654237 -0.17246416 0.55214719 -0.66364574 -330.48431 0 1012900 -330.48431 -330.48431 -0.49634246 -0.82332679 -0.49061043 -0.17509016 -330.48431 0 1013000 -330.48431 -330.48431 0.01322199 -0.049611876 0.041191984 0.04808586 -330.48431 0 1013100 -330.48431 -330.48431 0.024753066 0.022655459 0.030697553 0.020906185 -330.48431 0 1013200 -330.48431 -330.48431 -4.0424431e-05 -0.0002971576 1.0416892e-06 0.00017484262 -330.48431 0 1013300 -330.48431 -330.48431 -4.9378012e-07 -3.2084596e-07 -9.7746968e-07 -1.8302472e-07 -330.48431 0 1013322 -330.48431 -330.48431 4.1778629e-08 -1.5683107e-07 -9.3447601e-08 3.7561456e-07 -330.48431 0 Loop time of 0.780564 on 1 procs for 857 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.483115716 -330.484311788 -330.484311788 Force two-norm initial, final = 0.581802 5.20415e-10 Force max component initial, final = 0.407267 4.65089e-10 Final line search alpha, max atom move = 1 4.65089e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67126 | 0.67126 | 0.67126 | 0.0 | 86.00 Neigh | 0.025167 | 0.025167 | 0.025167 | 0.0 | 3.22 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.62 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.11 Other | | 0.06263 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 1013322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013322 -330.48621 -330.48621 -32.082434 210.09974 -231.60232 -74.744723 -330.48621 0 1013400 -330.48645 -330.48645 -1.7430455 3.3389084 -10.905942 2.3378966 -330.48645 0 1013500 -330.48645 -330.48645 4.2715352 3.9953367 3.4927604 5.3265086 -330.48645 0 1013600 -330.48646 -330.48646 0.028237956 0.071513266 -0.013071662 0.026272262 -330.48646 0 1013700 -330.48646 -330.48646 -0.031801825 -0.14056714 0.048932619 -0.0037709511 -330.48646 0 1013800 -330.48646 -330.48646 -0.00072442452 -0.0023323121 -0.00040729374 0.00056633225 -330.48646 0 1013900 -330.48646 -330.48646 -0.0054757572 0.0033356053 -0.0086251227 -0.011137754 -330.48646 0 1014000 -330.48646 -330.48646 -0.00047516336 -2.7501448e-05 0.00021214379 -0.0016101324 -330.48646 0 1014014 -330.48646 -330.48646 -2.2526954e-05 4.2615296e-05 -0.00014306816 3.2872003e-05 -330.48646 0 Loop time of 0.658876 on 1 procs for 692 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486207642 -330.486456054 -330.486456054 Force two-norm initial, final = 0.400343 7.09864e-07 Force max component initial, final = 0.286702 1.77152e-07 Final line search alpha, max atom move = 1 1.77152e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53523 | 0.53523 | 0.53523 | 0.0 | 81.23 Neigh | 0.021385 | 0.021385 | 0.021385 | 0.0 | 3.25 Comm | 0.048954 | 0.048954 | 0.048954 | 0.0 | 7.43 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.11 Other | | 0.05245 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 52 Dangerous builds = 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 : 1014014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014014 -330.46364 -330.46364 126.63856 250.24601 -192.31917 321.98885 -330.46364 0 1014100 -330.46471 -330.46471 2.3582444 3.684505 4.885132 -1.4949038 -330.46471 0 1014200 -330.46472 -330.46472 2.1751861 3.8372346 0.57151995 2.1168036 -330.46472 0 1014300 -330.46472 -330.46472 1.0575005 1.5598956 -1.1885891 2.8011949 -330.46472 0 1014400 -330.46472 -330.46472 -1.8919583 -0.46554948 -1.1157617 -4.0945638 -330.46472 0 1014500 -330.46472 -330.46472 -1.0509599 -3.0112713 1.1580589 -1.2996674 -330.46472 0 1014600 -330.46472 -330.46472 -0.12152557 -0.28012053 -0.10644501 0.021988823 -330.46472 0 1014700 -330.46472 -330.46472 -0.30616755 -0.46180911 -0.53638348 0.079689956 -330.46472 0 1014800 -330.46472 -330.46472 -0.00038853754 -0.041612164 0.068431041 -0.02798449 -330.46472 0 1014900 -330.46472 -330.46472 7.4403426e-05 0.022923986 -0.01378826 -0.0089125154 -330.46472 0 1014931 -330.46472 -330.46472 -0.016954199 -0.015090899 -0.014396116 -0.02137558 -330.46472 0 Loop time of 0.793428 on 1 procs for 917 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463640745 -330.464723754 -330.464723754 Force two-norm initial, final = 0.570164 3.71453e-05 Force max component initial, final = 0.39858 2.64572e-05 Final line search alpha, max atom move = 1 2.64572e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66485 | 0.66485 | 0.66485 | 0.0 | 83.79 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 3.24 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.71 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.11 Other | | 0.08038 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014931 -330.41083 -330.41083 343.34365 315.77537 -152.42176 866.67735 -330.41083 0 1015000 -330.41645 -330.41645 -20.736206 13.106615 -52.75543 -22.559804 -330.41645 0 1015100 -330.41652 -330.41652 0.077788896 -0.43498692 0.65262437 0.015729234 -330.41652 0 1015200 -330.41652 -330.41652 0.56380079 -0.69794744 1.5684594 0.82089036 -330.41652 0 1015300 -330.41652 -330.41652 -0.30970374 -1.0773979 0.014702755 0.13358389 -330.41652 0 1015400 -330.41652 -330.41652 -0.030161178 -0.050468354 -0.0298838 -0.01013138 -330.41652 0 1015500 -330.41652 -330.41652 -0.0031366992 -0.010849838 0.00071657735 0.00072316315 -330.41652 0 1015600 -330.41652 -330.41652 -6.5281727e-05 -4.3090597e-05 -0.00010952738 -4.3227203e-05 -330.41652 0 1015700 -330.41652 -330.41652 -3.1815209e-09 2.2788705e-08 -2.5770022e-08 -6.563245e-09 -330.41652 0 1015800 -330.41652 -330.41652 -7.8652944e-10 -2.6578703e-09 -2.1950908e-09 2.4933728e-09 -330.41652 0 1015826 -330.41652 -330.41652 -2.4311231e-10 -1.4254225e-09 -1.746522e-09 2.4426075e-09 -330.41652 0 Loop time of 0.807187 on 1 procs for 895 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 = -330.410834869 -330.41651942 -330.41651942 Force two-norm initial, final = 1.19594 5.1503e-12 Force max component initial, final = 1.07295 3.0232e-12 Final line search alpha, max atom move = 1 3.0232e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6633 | 0.6633 | 0.6633 | 0.0 | 82.17 Neigh | 0.034331 | 0.034331 | 0.034331 | 0.0 | 4.25 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 2.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.11 Other | | 0.08653 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015826 -330.33455 -330.33455 465.20085 284.40996 -106.42015 1217.6128 -330.33455 0 1015900 -330.34474 -330.34474 56.780904 86.891723 34.694812 48.756177 -330.34474 0 1016000 -330.34483 -330.34483 -3.5186236 -4.0374679 -1.8590426 -4.6593604 -330.34483 0 1016100 -330.34483 -330.34483 -0.3539608 -0.67173204 -1.2534177 0.86326735 -330.34483 0 1016200 -330.34483 -330.34483 0.50806467 0.7153912 0.28094366 0.52785916 -330.34483 0 1016300 -330.34483 -330.34483 0.0011451183 -0.00027716922 -0.0047363996 0.0084489237 -330.34483 0 1016400 -330.34483 -330.34483 4.2265925e-05 -0.00014207995 0.00017952899 8.9348741e-05 -330.34483 0 1016500 -330.34483 -330.34483 7.0457952e-05 9.8380766e-05 4.7160029e-05 6.5833062e-05 -330.34483 0 1016535 -330.34483 -330.34483 1.2707093e-05 1.2176711e-05 1.359566e-05 1.2348909e-05 -330.34483 0 Loop time of 0.757876 on 1 procs for 709 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334546238 -330.344830811 -330.344830811 Force two-norm initial, final = 1.61073 2.74735e-08 Force max component initial, final = 1.50778 1.68448e-08 Final line search alpha, max atom move = 1 1.68448e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60898 | 0.60898 | 0.60898 | 0.0 | 80.35 Neigh | 0.076686 | 0.076686 | 0.076686 | 0.0 | 10.12 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 3.02 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.04854 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016535 -330.24441 -330.24441 512.38606 209.29659 -60.32187 1388.1835 -330.24441 0 1016600 -330.25702 -330.25702 -5.4604986 13.905103 -20.537312 -9.7492875 -330.25702 0 1016700 -330.25722 -330.25722 0.044676232 -2.6435193 1.4251549 1.3523932 -330.25722 0 1016800 -330.25722 -330.25722 0.33890816 0.46367695 0.19511421 0.35793333 -330.25722 0 1016900 -330.25722 -330.25722 0.0035839203 0.0052833193 -0.0098692184 0.01533766 -330.25722 0 1016995 -330.25722 -330.25722 -0.001031481 -0.0015054454 -0.00062440916 -0.00096458826 -330.25722 0 Loop time of 0.388823 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.244408582 -330.257223996 -330.257223996 Force two-norm initial, final = 1.8067 2.38723e-06 Force max component initial, final = 1.71955 1.8658e-06 Final line search alpha, max atom move = 1 1.8658e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3049 | 0.3049 | 0.3049 | 0.0 | 78.42 Neigh | 0.034442 | 0.034442 | 0.034442 | 0.0 | 8.86 Comm | 0.01306 | 0.01306 | 0.01306 | 0.0 | 3.36 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.12 Other | | 0.03587 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016995 -330.14816 -330.14816 525.7638 138.78717 -18.5397 1457.0439 -330.14816 0 1017000 -330.15769 -330.15769 -193.21339 -319.84 -250.66468 -9.1354951 -330.15769 0 1017100 -330.16179 -330.16179 12.725538 9.642389 8.2545463 20.279678 -330.16179 0 1017200 -330.16181 -330.16181 1.8472398 1.6999216 1.9597125 1.8820853 -330.16181 0 1017300 -330.16181 -330.16181 -0.00088970491 -0.0078764425 -0.0090409763 0.014248304 -330.16181 0 1017400 -330.16181 -330.16181 0.000143753 -0.00041561986 9.1479059e-05 0.00075539979 -330.16181 0 1017500 -330.16181 -330.16181 -5.4035841e-09 -2.4571369e-08 -1.2466265e-08 2.0826881e-08 -330.16181 0 1017600 -330.16181 -330.16181 -6.6129949e-09 4.3007741e-09 4.1922243e-09 -2.8331983e-08 -330.16181 0 1017627 -330.16181 -330.16181 3.9454853e-09 -7.6795918e-10 7.6603247e-09 4.9440902e-09 -330.16181 0 Loop time of 0.611875 on 1 procs for 632 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 = -330.148160472 -330.161812268 -330.161812268 Force two-norm initial, final = 1.88294 1.26761e-11 Force max component initial, final = 1.80548 9.49631e-12 Final line search alpha, max atom move = 1 9.49631e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.488 | 0.488 | 0.488 | 0.0 | 79.76 Neigh | 0.036658 | 0.036658 | 0.036658 | 0.0 | 5.99 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 5.75 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05128 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017627 -330.05246 -330.05246 518.76776 84.474199 13.686617 1458.1425 -330.05246 0 1017700 -330.06554 -330.06554 14.064051 14.523383 14.615873 13.052899 -330.06554 0 1017800 -330.06568 -330.06568 -3.0302902 -2.7557728 -2.2856078 -4.0494899 -330.06568 0 1017900 -330.06568 -330.06568 -0.56901513 0.11280419 -0.22768242 -1.5921671 -330.06568 0 1018000 -330.06568 -330.06568 -0.069401815 0.12806795 -0.28469389 -0.051579505 -330.06568 0 1018100 -330.06568 -330.06568 0.21780965 -0.34184059 1.0929793 -0.097709733 -330.06568 0 1018200 -330.06568 -330.06568 0.035719634 -0.19641751 0.11931751 0.18425891 -330.06568 0 1018300 -330.06568 -330.06568 0.059221209 -0.00044940032 0.058935433 0.11917759 -330.06568 0 1018400 -330.06568 -330.06568 -0.00054178846 -0.0018600288 0.0014602104 -0.001225547 -330.06568 0 1018500 -330.06568 -330.06568 -8.6059478e-07 2.6701484e-05 1.3098457e-05 -4.2381725e-05 -330.06568 0 1018600 -330.06568 -330.06568 2.4598169e-09 -8.0413183e-09 -2.1110383e-08 3.6531152e-08 -330.06568 0 1018700 -330.06568 -330.06568 6.2918372e-09 6.677978e-09 5.971145e-09 6.2263887e-09 -330.06568 0 1018721 -330.06568 -330.06568 -3.3235194e-09 -3.37151e-09 -2.9067097e-09 -3.6923384e-09 -330.06568 0 Loop time of 1.68647 on 1 procs for 1094 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.052463319 -330.065681935 -330.065681935 Force two-norm initial, final = 1.87829 7.50678e-12 Force max component initial, final = 1.80752 4.57596e-12 Final line search alpha, max atom move = 1 4.57596e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 82.52 Neigh | 0.077592 | 0.077592 | 0.077592 | 0.0 | 4.60 Comm | 0.076663 | 0.076663 | 0.076663 | 0.0 | 4.55 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.07 Other | | 0.1392 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018721 -329.96227 -329.96227 493.95073 44.024636 34.120202 1403.7074 -329.96227 0 1018800 -329.97399 -329.97399 2.2142925 -8.9459781 -4.6634418 20.252298 -329.97399 0 1018900 -329.97413 -329.97413 -0.10074568 -0.47935424 -1.4791804 1.6562976 -329.97413 0 1019000 -329.97413 -329.97413 1.064418 0.87162157 2.0099039 0.31172851 -329.97413 0 1019100 -329.97413 -329.97413 -0.23535198 0.16022855 -0.4141269 -0.45215759 -329.97413 0 1019200 -329.97413 -329.97413 -0.27020613 -0.35593572 -0.19311238 -0.2615703 -329.97413 0 1019300 -329.97413 -329.97413 -0.15795488 -0.11260883 -0.20444236 -0.15681344 -329.97413 0 1019400 -329.97413 -329.97413 -0.024102429 -0.03744597 -0.0053260618 -0.029535254 -329.97413 0 1019500 -329.97413 -329.97413 -0.00019698227 -0.0001644612 -0.00014994782 -0.0002765378 -329.97413 0 1019600 -329.97413 -329.97413 -9.4755805e-07 1.4342788e-06 -9.3182648e-07 -3.3451264e-06 -329.97413 0 1019700 -329.97413 -329.97413 -1.2113167e-08 -2.1549553e-08 -2.4414934e-08 9.6249854e-09 -329.97413 0 1019749 -329.97413 -329.97413 6.8225811e-09 -2.9755646e-09 -6.7924619e-09 3.023577e-08 -329.97413 0 Loop time of 1.20676 on 1 procs for 1028 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962266764 -329.974130343 -329.974130343 Force two-norm initial, final = 1.80531 4.3424e-11 Force max component initial, final = 1.74072 3.74878e-11 Final line search alpha, max atom move = 1 3.74878e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95563 | 0.95563 | 0.95563 | 0.0 | 79.19 Neigh | 0.07121 | 0.07121 | 0.07121 | 0.0 | 5.90 Comm | 0.052979 | 0.052979 | 0.052979 | 0.0 | 4.39 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.08 Other | | 0.1258 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019749 -329.88056 -329.88056 452.45891 11.268306 43.980758 1302.1277 -329.88056 0 1019800 -329.89027 -329.89027 13.865752 29.381805 -1.289874 13.505324 -329.89027 0 1019900 -329.89049 -329.89049 2.4384542 2.3431493 2.0522963 2.9199168 -329.89049 0 1020000 -329.8905 -329.8905 0.0678687 -0.018478407 0.32846141 -0.10637691 -329.8905 0 1020100 -329.8905 -329.8905 0.19751695 0.1723955 0.2108289 0.20932644 -329.8905 0 1020200 -329.8905 -329.8905 -0.0005707413 -0.000694683 -0.004019308 0.0030017671 -329.8905 0 1020300 -329.8905 -329.8905 -6.0370945e-05 0.00057911796 -0.00043575921 -0.00032447159 -329.8905 0 1020400 -329.8905 -329.8905 7.703244e-06 9.5339562e-06 -3.2249831e-07 1.3898274e-05 -329.8905 0 1020500 -329.8905 -329.8905 4.2073536e-09 4.738544e-09 1.1870601e-08 -3.9870843e-09 -329.8905 0 1020561 -329.8905 -329.8905 -9.8483011e-09 -6.2364201e-09 -1.0735142e-08 -1.2573341e-08 -329.8905 0 Loop time of 0.857413 on 1 procs for 812 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 = -329.880557865 -329.890497072 -329.890497072 Force two-norm initial, final = 1.67335 2.49684e-11 Force max component initial, final = 1.61537 1.55957e-11 Final line search alpha, max atom move = 1 1.55957e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72213 | 0.72213 | 0.72213 | 0.0 | 84.22 Neigh | 0.041852 | 0.041852 | 0.041852 | 0.0 | 4.88 Comm | 0.034852 | 0.034852 | 0.034852 | 0.0 | 4.06 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.05765 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020561 -329.90422 -329.90422 -68.461643 -25.369196 30.666311 -210.68204 -329.90422 0 1020600 -329.90448 -329.90448 -3.6653352 -3.9556005 -7.8599967 0.81959173 -329.90448 0 1020700 -329.90449 -329.90449 -0.31773907 -0.087686821 -2.184749 1.3192186 -329.90449 0 1020800 -329.90449 -329.90449 0.21359783 -0.024040053 0.2430742 0.42175934 -329.90449 0 1020900 -329.90449 -329.90449 -0.030177555 0.10228565 -0.025134707 -0.16768361 -329.90449 0 1021000 -329.90449 -329.90449 0.0010584085 0.00041385615 0.0027968186 -3.544916e-05 -329.90449 0 1021051 -329.90449 -329.90449 0.0014373274 0.0014856797 -0.0048958992 0.0077222017 -329.90449 0 Loop time of 0.70785 on 1 procs for 490 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904220871 -329.904490409 -329.904490409 Force two-norm initial, final = 0.274038 1.15204e-05 Force max component initial, final = 0.26146 9.58372e-06 Final line search alpha, max atom move = 1 9.58372e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64265 | 0.64265 | 0.64265 | 0.0 | 90.79 Neigh | 0.0079231 | 0.0079231 | 0.0079231 | 0.0 | 1.12 Comm | 0.01085 | 0.01085 | 0.01085 | 0.0 | 1.53 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.07 Other | | 0.04587 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1021051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021051 -329.8228 -329.8228 394.90893 -22.172059 49.270343 1157.6285 -329.8228 0 1021100 -329.83032 -329.83032 -12.054571 -53.740442 -6.1093491 23.686078 -329.83032 0 1021200 -329.83055 -329.83055 -0.9174771 -0.78757241 0.051781996 -2.0166409 -329.83055 0 1021300 -329.83056 -329.83056 -0.24859742 0.061714285 -1.4509958 0.64348925 -329.83056 0 1021400 -329.83056 -329.83056 0.31065332 0.55921964 0.29578482 0.076955497 -329.83056 0 1021500 -329.83056 -329.83056 -0.10297834 -0.18893626 -0.028379778 -0.091618963 -329.83056 0 1021600 -329.83056 -329.83056 -0.016380854 -0.022036464 0.0030055985 -0.030111696 -329.83056 0 1021700 -329.83056 -329.83056 -0.00016760015 -0.00064588844 0.00040851257 -0.00026542458 -329.83056 0 1021800 -329.83056 -329.83056 -3.8990703e-05 8.3878753e-05 -0.00038871124 0.00018786038 -329.83056 0 1021900 -329.83056 -329.83056 -7.2109807e-10 3.3316519e-09 4.8176368e-10 -5.9767098e-09 -329.83056 0 1021934 -329.83056 -329.83056 -4.379892e-09 -9.6138646e-10 -6.6848917e-09 -5.4933978e-09 -329.83056 0 Loop time of 0.665312 on 1 procs for 883 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 = -329.822799952 -329.830555631 -329.830555631 Force two-norm initial, final = 1.4877 1.11665e-11 Force max component initial, final = 1.43655 8.2979e-12 Final line search alpha, max atom move = 1 8.2979e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54158 | 0.54158 | 0.54158 | 0.0 | 81.40 Neigh | 0.02909 | 0.02909 | 0.02909 | 0.0 | 4.37 Comm | 0.020975 | 0.020975 | 0.020975 | 0.0 | 3.15 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.13 Other | | 0.07265 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021934 -329.76094 -329.76094 331.22243 -46.983428 40.531283 1000.1194 -329.76094 0 1022000 -329.76656 -329.76656 1.8227312 13.014001 1.9893069 -9.5351142 -329.76656 0 1022100 -329.76665 -329.76665 1.5888204 3.6913323 1.9834742 -0.90834541 -329.76665 0 1022200 -329.76665 -329.76665 0.85619131 1.6819407 -1.3142729 2.2009062 -329.76665 0 1022300 -329.76665 -329.76665 -0.20634346 -0.92794173 0.31607562 -0.0071642743 -329.76665 0 1022400 -329.76665 -329.76665 -0.42850877 -0.42989451 0.029466185 -0.88509798 -329.76665 0 1022500 -329.76665 -329.76665 -0.015097001 -0.0070905474 -0.041971865 0.0037714088 -329.76665 0 1022600 -329.76665 -329.76665 -0.047458113 -0.0059768312 -0.05525374 -0.081143769 -329.76665 0 1022700 -329.76665 -329.76665 0.0017795233 0.0017508776 0.0026623408 0.00092535147 -329.76665 0 1022800 -329.76665 -329.76665 8.8334203e-07 1.3943658e-06 1.1978878e-06 5.7772462e-08 -329.76665 0 1022900 -329.76665 -329.76665 4.8880193e-09 2.4266479e-08 2.8637211e-08 -3.8239632e-08 -329.76665 0 1022917 -329.76665 -329.76665 3.9045808e-08 3.9536136e-08 3.5020991e-08 4.2580297e-08 -329.76665 0 Loop time of 0.882149 on 1 procs for 983 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.760935964 -329.766646741 -329.766646741 Force two-norm initial, final = 1.28585 8.58927e-11 Force max component initial, final = 1.24149 5.28512e-11 Final line search alpha, max atom move = 1 5.28512e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71947 | 0.71947 | 0.71947 | 0.0 | 81.56 Neigh | 0.052318 | 0.052318 | 0.052318 | 0.0 | 5.93 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 2.66 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.11 Other | | 0.08572 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022917 -329.70886 -329.70886 264.79543 -62.524688 27.265472 829.64552 -329.70886 0 1023000 -329.71272 -329.71272 -2.0952114 15.447331 -24.672873 2.9399076 -329.71272 0 1023100 -329.71276 -329.71276 4.1149886 7.5677524 4.7125789 0.064634367 -329.71276 0 1023200 -329.71276 -329.71276 0.10052113 -0.006695483 0.19289267 0.11536621 -329.71276 0 1023300 -329.71276 -329.71276 -0.0057349997 -0.044295065 0.030018413 -0.002928347 -329.71276 0 1023400 -329.71276 -329.71276 3.4599916e-07 -4.0004282e-05 -1.3800195e-05 5.4842474e-05 -329.71276 0 1023500 -329.71276 -329.71276 -4.3632338e-07 -4.5228415e-06 -9.7414697e-06 1.2955341e-05 -329.71276 0 1023597 -329.71276 -329.71276 1.6001608e-08 -1.5143023e-08 4.8016727e-08 1.513112e-08 -329.71276 0 Loop time of 0.561082 on 1 procs for 680 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.70885989 -329.712764653 -329.712764653 Force two-norm initial, final = 1.06794 8.32154e-11 Force max component initial, final = 1.03016 5.96335e-11 Final line search alpha, max atom move = 1 5.96335e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45451 | 0.45451 | 0.45451 | 0.0 | 81.01 Neigh | 0.036618 | 0.036618 | 0.036618 | 0.0 | 6.53 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 3.20 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.05126 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023597 -329.66642 -329.66642 203.5719 -60.230799 14.152824 656.79367 -329.66642 0 1023600 -329.66679 -329.66679 270.68068 212.45136 177.55815 422.03255 -329.66679 0 1023700 -329.66886 -329.66886 1.7715909 2.3026372 2.3828012 0.62933438 -329.66886 0 1023800 -329.66887 -329.66887 -0.7753311 -0.72074782 -0.43220498 -1.1730405 -329.66887 0 1023900 -329.66887 -329.66887 -0.10975129 0.065237279 -0.41780262 0.023311489 -329.66887 0 1024000 -329.66887 -329.66887 -0.00050526994 -0.0025124467 -0.0015845241 0.002581161 -329.66887 0 1024100 -329.66887 -329.66887 0.0023617432 -0.0027138041 0.00059755073 0.0092014828 -329.66887 0 1024124 -329.66887 -329.66887 0.00059894827 -0.0013727856 0.0019143944 0.001255236 -329.66887 0 Loop time of 0.548786 on 1 procs for 527 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 = -329.66641956 -329.668869355 -329.668869355 Force two-norm initial, final = 0.846274 3.32132e-06 Force max component initial, final = 0.815719 2.37799e-06 Final line search alpha, max atom move = 1 2.37799e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47607 | 0.47607 | 0.47607 | 0.0 | 86.75 Neigh | 0.025108 | 0.025108 | 0.025108 | 0.0 | 4.58 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 2.26 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.03463 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024124 -329.63386 -329.63386 151.60412 -37.028479 4.0746597 487.76619 -329.63386 0 1024200 -329.63521 -329.63521 -3.0123625 -6.6933033 -9.0529681 6.7091841 -329.63521 0 1024300 -329.63522 -329.63522 0.19954549 0.3960924 0.059389855 0.14315421 -329.63522 0 1024400 -329.63522 -329.63522 -0.1030741 -0.048645589 -0.19587952 -0.064697183 -329.63522 0 1024500 -329.63522 -329.63522 -0.05752849 -0.070713988 -0.010612983 -0.091258499 -329.63522 0 1024600 -329.63522 -329.63522 0.075362407 0.031757299 0.10861701 0.085712915 -329.63522 0 1024700 -329.63522 -329.63522 -0.00014447269 -0.0013517093 0.00070457573 0.00021371545 -329.63522 0 1024800 -329.63522 -329.63522 1.6678199e-05 -0.00054291885 0.0002131578 0.00037979565 -329.63522 0 1024900 -329.63522 -329.63522 -1.2521472e-07 2.0176017e-05 -2.0005975e-05 -5.456862e-07 -329.63522 0 1025000 -329.63522 -329.63522 1.4729219e-08 2.1588351e-08 1.8889861e-08 3.7094437e-09 -329.63522 0 1025068 -329.63522 -329.63522 -5.2587644e-09 -1.4439819e-08 -4.9753258e-09 3.6388515e-09 -329.63522 0 Loop time of 0.779446 on 1 procs for 944 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 = -329.633857669 -329.635221809 -329.635221809 Force two-norm initial, final = 0.627716 2.02747e-11 Force max component initial, final = 0.605898 1.79404e-11 Final line search alpha, max atom move = 1 1.79404e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63386 | 0.63386 | 0.63386 | 0.0 | 81.32 Neigh | 0.048829 | 0.048829 | 0.048829 | 0.0 | 6.26 Comm | 0.023305 | 0.023305 | 0.023305 | 0.0 | 2.99 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.12 Other | | 0.07232 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025068 -329.61185 -329.61185 105.52831 -4.3125049 -1.5787136 322.47615 -329.61185 0 1025100 -329.61244 -329.61244 14.941365 17.648441 14.171711 13.003943 -329.61244 0 1025200 -329.61245 -329.61245 -0.93727141 0.61195142 -1.9290482 -1.4947174 -329.61245 0 1025300 -329.61245 -329.61245 -1.5818778 -0.18434672 -2.2335467 -2.32774 -329.61245 0 1025400 -329.61246 -329.61246 -0.80226644 -1.5510235 -0.16472823 -0.69104756 -329.61246 0 1025500 -329.61246 -329.61246 0.47560789 -0.075497796 1.032722 0.46959951 -329.61246 0 1025600 -329.61246 -329.61246 0.0080622018 0.0062251535 0.012661474 0.0052999783 -329.61246 0 1025653 -329.61246 -329.61246 -0.027261507 -0.053110211 0.010969348 -0.039643659 -329.61246 0 Loop time of 0.47321 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.611845803 -329.612456729 -329.612456729 Force two-norm initial, final = 0.41415 8.36926e-05 Force max component initial, final = 0.40063 6.59888e-05 Final line search alpha, max atom move = 1 6.59888e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39393 | 0.39393 | 0.39393 | 0.0 | 83.25 Neigh | 0.018177 | 0.018177 | 0.018177 | 0.0 | 3.84 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.04536 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1025653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025653 -329.60117 -329.60117 54.630201 11.443363 -2.7078261 155.15506 -329.60117 0 1025700 -329.60132 -329.60132 2.9287323 1.5216935 4.0849883 3.179515 -329.60132 0 1025800 -329.60132 -329.60132 0.61757414 0.75214817 0.43189233 0.66868193 -329.60132 0 1025900 -329.60132 -329.60132 1.1681316 2.3770409 1.3552383 -0.22788451 -329.60132 0 1026000 -329.60132 -329.60132 0.57369253 0.75535968 0.94583987 0.019878037 -329.60132 0 1026100 -329.60132 -329.60132 -0.30494327 -0.51775705 -0.027194396 -0.36987837 -329.60132 0 1026200 -329.60132 -329.60132 -0.00050197277 -0.005955448 -0.0029562266 0.0074057563 -329.60132 0 1026300 -329.60132 -329.60132 0.0037964766 0.0035941412 0.0035885977 0.0042066907 -329.60132 0 1026400 -329.60132 -329.60132 -4.5908236e-06 -6.2110663e-05 3.1735527e-05 1.6602666e-05 -329.60132 0 1026477 -329.60132 -329.60132 1.9721096e-09 -6.2019793e-09 1.8222973e-09 1.0296011e-08 -329.60132 0 Loop time of 0.980012 on 1 procs for 824 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601165813 -329.601320767 -329.601320767 Force two-norm initial, final = 0.200336 2.44417e-11 Force max component initial, final = 0.192776 1.27925e-11 Final line search alpha, max atom move = 1 1.27925e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82416 | 0.82416 | 0.82416 | 0.0 | 84.10 Neigh | 0.00862 | 0.00862 | 0.00862 | 0.0 | 0.88 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 4.40 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.1031 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1026477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026477 -329.60223 -329.60223 -5.7176158 -0.57796496 -1.0457605 -15.529122 -329.60223 0 1026500 -329.60224 -329.60224 -0.55102008 -0.40465156 0.48284932 -1.731258 -329.60224 0 1026600 -329.60224 -329.60224 0.12265218 0.076986294 0.062628236 0.22834201 -329.60224 0 1026700 -329.60224 -329.60224 0.36849225 0.68809789 0.21936968 0.19800917 -329.60224 0 1026800 -329.60224 -329.60224 0.18953356 0.16078146 0.28747359 0.12034564 -329.60224 0 1026900 -329.60224 -329.60224 0.32853486 0.43540232 0.25794061 0.29226163 -329.60224 0 1027000 -329.60224 -329.60224 0.0063496764 0.0072523671 0.00037376709 0.011422895 -329.60224 0 1027100 -329.60224 -329.60224 0.006407101 -0.01406883 0.0097793912 0.023510741 -329.60224 0 1027136 -329.60224 -329.60224 0.004362564 0.0031342433 0.0049470831 0.0050063657 -329.60224 0 Loop time of 0.600202 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 = -329.602229651 -329.602244147 -329.602244147 Force two-norm initial, final = 0.0250449 1.45233e-05 Force max component initial, final = 0.0192955 6.2206e-06 Final line search alpha, max atom move = 1 6.2206e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51503 | 0.51503 | 0.51503 | 0.0 | 85.81 Neigh | 0.003505 | 0.003505 | 0.003505 | 0.0 | 0.58 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.00 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.13 Other | | 0.06275 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 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 : 1027136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027136 -329.61499 -329.61499 -63.112194 -10.292778 0.64442681 -179.68823 -329.61499 0 1027200 -329.6152 -329.6152 -5.7813018 -6.4101748 -6.7080803 -4.2256504 -329.6152 0 1027300 -329.6152 -329.6152 0.55852114 0.71787771 0.13003075 0.82765497 -329.6152 0 1027400 -329.6152 -329.6152 -0.17374229 -0.32798953 0.39345048 -0.58668783 -329.6152 0 1027500 -329.6152 -329.6152 -0.3875952 -0.47433956 0.12281993 -0.81126597 -329.6152 0 1027600 -329.6152 -329.6152 0.001179615 0.0011683573 0.0012165871 0.0011539005 -329.6152 0 1027700 -329.6152 -329.6152 9.3554619e-06 7.74998e-06 1.1466396e-05 8.8500098e-06 -329.6152 0 1027800 -329.6152 -329.6152 4.6812329e-09 -1.8700543e-08 -5.847918e-08 9.1223422e-08 -329.6152 0 1027838 -329.6152 -329.6152 2.1191377e-08 1.9473967e-08 2.3761973e-08 2.033819e-08 -329.6152 0 Loop time of 0.851658 on 1 procs for 702 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.61499236 -329.615198101 -329.615198101 Force two-norm initial, final = 0.231329 4.73192e-11 Force max component initial, final = 0.223268 2.95229e-11 Final line search alpha, max atom move = 1 2.95229e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67688 | 0.67688 | 0.67688 | 0.0 | 79.48 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 1.84 Comm | 0.03139 | 0.03139 | 0.03139 | 0.0 | 3.69 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.10 Other | | 0.1267 | | | 14.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1027838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027838 -329.63902 -329.63902 -107.5749 7.9248418 -0.45216494 -330.19739 -329.63902 0 1027900 -329.63969 -329.63969 13.444044 21.585118 6.2278059 12.519208 -329.63969 0 1028000 -329.6397 -329.6397 -0.25085734 0.87046849 -0.26844313 -1.3545974 -329.6397 0 1028100 -329.6397 -329.6397 0.99366272 1.2420004 2.0280734 -0.28908559 -329.6397 0 1028200 -329.6397 -329.6397 -0.0058071585 0.03083081 -0.020403009 -0.027849277 -329.6397 0 1028300 -329.6397 -329.6397 -0.0030232885 -0.0056663174 -0.0031054041 -0.00029814393 -329.6397 0 1028400 -329.6397 -329.6397 -0.0010696811 -0.0032932809 -0.00076825448 0.00085249222 -329.6397 0 1028500 -329.6397 -329.6397 -8.5412648e-05 -0.00036394542 -7.0030674e-05 0.00017773815 -329.6397 0 1028600 -329.6397 -329.6397 4.1688408e-06 4.2149171e-06 4.2081019e-06 4.0835033e-06 -329.6397 0 1028625 -329.6397 -329.6397 1.6302049e-07 1.3004949e-07 1.7488278e-07 1.8412919e-07 -329.6397 0 Loop time of 1.31369 on 1 procs for 787 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63901759 -329.63970062 -329.63970062 Force two-norm initial, final = 0.424105 3.81963e-10 Force max component initial, final = 0.410256 2.28779e-10 Final line search alpha, max atom move = 1 2.28779e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 86.32 Neigh | 0.032929 | 0.032929 | 0.032929 | 0.0 | 2.51 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 2.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.1095 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1028625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028625 -329.67361 -329.67361 -146.87596 38.353753 -5.9110904 -473.07055 -329.67361 0 1028700 -329.67502 -329.67502 -13.124916 -26.167314 -12.330394 -0.87704109 -329.67502 0 1028800 -329.67504 -329.67504 -0.67498289 -0.96266269 -0.22237693 -0.83990904 -329.67504 0 1028900 -329.67504 -329.67504 -0.27613316 -0.14140577 -0.32158604 -0.36540766 -329.67504 0 1029000 -329.67504 -329.67504 0.54752652 0.44499379 0.63733025 0.56025552 -329.67504 0 1029100 -329.67504 -329.67504 -0.026361072 0.022076659 -0.12820532 0.027045446 -329.67504 0 1029112 -329.67504 -329.67504 -0.0085967642 -0.016304764 0.011577227 -0.021062757 -329.67504 0 Loop time of 0.824488 on 1 procs for 487 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.673611961 -329.675036922 -329.675036922 Force two-norm initial, final = 0.609195 6.32704e-05 Force max component initial, final = 0.58771 2.61684e-05 Final line search alpha, max atom move = 1 2.61684e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70898 | 0.70898 | 0.70898 | 0.0 | 85.99 Neigh | 0.033602 | 0.033602 | 0.033602 | 0.0 | 4.08 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 1.62 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.012735 | 0.012735 | 0.012735 | 0.0 | 1.54 Other | | 0.05576 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029112 -329.71828 -329.71828 -192.31722 55.429728 -15.3839 -616.99748 -329.71828 0 1029200 -329.72074 -329.72074 6.4350511 6.4852374 0.16493378 12.654982 -329.72074 0 1029300 -329.72076 -329.72076 0.32364165 0.58536996 0.70957174 -0.32401676 -329.72076 0 1029400 -329.72076 -329.72076 0.20427241 -0.00040408635 0.26979908 0.34342223 -329.72076 0 1029497 -329.72076 -329.72076 -0.0076285759 -0.0062966801 -0.0058416198 -0.010747428 -329.72076 0 Loop time of 0.724696 on 1 procs for 385 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.718282841 -329.720757376 -329.720757376 Force two-norm initial, final = 0.794979 3.20463e-05 Force max component initial, final = 0.766409 1.33511e-05 Final line search alpha, max atom move = 1 1.33511e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53673 | 0.53673 | 0.53673 | 0.0 | 74.06 Neigh | 0.11532 | 0.11532 | 0.11532 | 0.0 | 15.91 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 1.65 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.01 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.06 Other | | 0.06021 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029497 -329.77308 -329.77308 -246.82027 50.801406 -27.319999 -763.94221 -329.77308 0 1029500 -329.77361 -329.77361 257.87767 23.735397 134.51218 615.38543 -329.77361 0 1029600 -329.77694 -329.77694 -22.771287 -16.154672 -28.518093 -23.641096 -329.77694 0 1029700 -329.77695 -329.77695 1.7237486 3.429917 -0.41964101 2.1609698 -329.77695 0 1029800 -329.77695 -329.77695 -0.004155834 -0.0062899362 -0.0064166088 0.00023904304 -329.77695 0 1029900 -329.77695 -329.77695 0.00037624347 0.00053481656 0.00050739236 8.6521486e-05 -329.77695 0 1030000 -329.77695 -329.77695 -1.3068999e-07 3.8032676e-07 -6.3886425e-07 -1.3353249e-07 -329.77695 0 1030070 -329.77695 -329.77695 1.6595418e-08 5.085071e-08 1.7025968e-08 -1.8090424e-08 -329.77695 0 Loop time of 1.03382 on 1 procs for 573 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 = -329.773075842 -329.77694887 -329.77694887 Force two-norm initial, final = 0.982514 7.13199e-11 Force max component initial, final = 0.948763 6.31301e-11 Final line search alpha, max atom move = 1 6.31301e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83766 | 0.83766 | 0.83766 | 0.0 | 81.03 Neigh | 0.045022 | 0.045022 | 0.045022 | 0.0 | 4.35 Comm | 0.069302 | 0.069302 | 0.069302 | 0.0 | 6.70 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.08106 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030070 -329.83853 -329.83853 -305.29983 30.325228 -38.82921 -907.39552 -329.83853 0 1030100 -329.84382 -329.84382 76.954553 47.079312 9.963408 173.82094 -329.84382 0 1030200 -329.8441 -329.8441 -4.1218026 -5.4893692 -0.3328327 -6.543206 -329.8441 0 1030300 -329.84412 -329.84412 -0.07235104 0.27633956 -0.28921114 -0.20418154 -329.84412 0 1030400 -329.84412 -329.84412 -0.26399053 -0.040865101 -0.39017015 -0.36093636 -329.84412 0 1030500 -329.84412 -329.84412 0.24268227 0.15112171 0.3720996 0.20482549 -329.84412 0 1030600 -329.84412 -329.84412 0.00023973074 0.00091394281 0.00035541716 -0.00055016776 -329.84412 0 1030700 -329.84412 -329.84412 0.00010339143 0.00015815312 0.00016429548 -1.2274322e-05 -329.84412 0 1030800 -329.84412 -329.84412 1.3270929e-07 -5.3710452e-06 -4.3492633e-06 1.0118436e-05 -329.84412 0 1030900 -329.84412 -329.84412 -1.9980148e-08 -1.0256573e-08 -1.4182907e-08 -3.5500965e-08 -329.84412 0 1030987 -329.84412 -329.84412 -3.1409314e-09 5.3801461e-10 -5.6325311e-09 -4.3282776e-09 -329.84412 0 Loop time of 1.13434 on 1 procs for 917 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 = -329.838526107 -329.844118301 -329.844118301 Force two-norm initial, final = 1.16516 8.92118e-12 Force max component initial, final = 1.12665 6.99166e-12 Final line search alpha, max atom move = 1 6.99166e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90342 | 0.90342 | 0.90342 | 0.0 | 79.64 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 9.06 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 2.19 Output | 0.012408 | 0.012408 | 0.012408 | 0.0 | 1.09 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.08994 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030987 -329.91516 -329.91516 -357.14483 5.5536565 -45.63739 -1031.3508 -329.91516 0 1031000 -329.92176 -329.92176 -81.093714 -37.308792 -36.746847 -169.2255 -329.92176 0 1031100 -329.92259 -329.92259 -4.5036477 21.493842 -30.631297 -4.3734881 -329.92259 0 1031200 -329.9226 -329.9226 0.50050284 0.39696192 1.0351314 0.069415161 -329.9226 0 1031300 -329.9226 -329.9226 0.63218163 -0.17332955 1.6395736 0.43030083 -329.9226 0 1031400 -329.9226 -329.9226 -0.0051488078 -0.0095224697 0.0055374979 -0.011461452 -329.9226 0 1031475 -329.9226 -329.9226 0.00043271935 0.0014225115 0.00058437025 -0.00070872365 -329.9226 0 Loop time of 0.739512 on 1 procs for 488 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.915156651 -329.922597989 -329.922597989 Force two-norm initial, final = 1.32402 3.56344e-06 Force max component initial, final = 1.28018 1.76483e-06 Final line search alpha, max atom move = 1 1.76483e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56731 | 0.56731 | 0.56731 | 0.0 | 76.71 Neigh | 0.064268 | 0.064268 | 0.064268 | 0.0 | 8.69 Comm | 0.026493 | 0.026493 | 0.026493 | 0.0 | 3.58 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.08079 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031475 -330.0024 -330.0024 -390.59872 -12.68059 -43.375621 -1115.7399 -330.0024 0 1031500 -330.01095 -330.01095 -32.800549 -36.752946 36.867684 -98.516387 -330.01095 0 1031600 -330.01146 -330.01146 -0.57232138 -0.88938723 -0.63398876 -0.19358814 -330.01146 0 1031700 -330.01147 -330.01147 -2.455992 -4.2814745 -1.3674806 -1.719021 -330.01147 0 1031800 -330.01147 -330.01147 1.2162944 1.3714951 0.54596947 1.7314187 -330.01147 0 1031900 -330.01147 -330.01147 0.052212481 -0.12633399 0.10370756 0.17926387 -330.01147 0 1032000 -330.01147 -330.01147 0.016221124 0.0084664493 0.017559766 0.022637155 -330.01147 0 1032100 -330.01147 -330.01147 0.016882036 0.019106592 0.014155668 0.017383847 -330.01147 0 1032200 -330.01147 -330.01147 0.00027253174 0.00054562292 0.00074108801 -0.00046911572 -330.01147 0 1032207 -330.01147 -330.01147 -0.0075480367 -0.0083757513 -0.0049962944 -0.0092720644 -330.01147 0 Loop time of 1.05006 on 1 procs for 732 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 = -330.002397765 -330.011471432 -330.011471432 Force two-norm initial, final = 1.43351 1.67763e-05 Force max component initial, final = 1.38446 1.15071e-05 Final line search alpha, max atom move = 1 1.15071e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8764 | 0.8764 | 0.8764 | 0.0 | 83.46 Neigh | 0.047644 | 0.047644 | 0.047644 | 0.0 | 4.54 Comm | 0.034099 | 0.034099 | 0.034099 | 0.0 | 3.25 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.08 Other | | 0.09092 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032207 -330.09758 -330.09758 -404.27978 -28.893976 -32.112953 -1151.8324 -330.09758 0 1032300 -330.10773 -330.10773 29.448356 22.950601 47.316358 18.07811 -330.10773 0 1032400 -330.10779 -330.10779 -0.36651337 -0.42819533 -0.30989332 -0.36145147 -330.10779 0 1032500 -330.10779 -330.10779 -0.43782023 -0.23033055 -0.34142643 -0.74170372 -330.10779 0 1032600 -330.10779 -330.10779 -0.14743261 -0.19338526 -0.10992156 -0.138991 -330.10779 0 1032700 -330.10779 -330.10779 -0.19015826 -0.40468855 0.3030613 -0.46884753 -330.10779 0 1032800 -330.10779 -330.10779 -0.04060027 -0.14152617 0.081163234 -0.061437872 -330.10779 0 1032900 -330.10779 -330.10779 -0.0078989513 -0.014098131 -0.015900754 0.006302031 -330.10779 0 1033000 -330.10779 -330.10779 -2.5944509e-06 -3.9529086e-05 -3.1983812e-05 6.3729545e-05 -330.10779 0 1033100 -330.10779 -330.10779 -2.1453322e-07 -2.7934947e-06 8.0877795e-07 1.3411171e-06 -330.10779 0 1033126 -330.10779 -330.10779 2.807488e-08 1.3652221e-07 -1.6977356e-07 1.17476e-07 -330.10779 0 Loop time of 0.859397 on 1 procs for 919 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 = -330.097577481 -330.107792814 -330.107792814 Force two-norm initial, final = 1.48207 5.91011e-10 Force max component initial, final = 1.42873 2.10513e-10 Final line search alpha, max atom move = 1 2.10513e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70747 | 0.70747 | 0.70747 | 0.0 | 82.32 Neigh | 0.038285 | 0.038285 | 0.038285 | 0.0 | 4.45 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 2.81 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.11 Other | | 0.08834 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033126 -330.19605 -330.19605 -404.04987 -56.568123 -14.498873 -1141.0826 -330.19605 0 1033200 -330.20663 -330.20663 6.7216771 -0.81833311 18.732716 2.2506487 -330.20663 0 1033300 -330.20676 -330.20676 -0.84117976 -0.98713153 -0.9586115 -0.57779624 -330.20676 0 1033400 -330.20676 -330.20676 0.006947687 -0.049904793 -0.62271606 0.69346391 -330.20676 0 1033500 -330.20676 -330.20676 0.00025377386 -0.0029724033 0.0039145426 -0.00018081771 -330.20676 0 1033600 -330.20676 -330.20676 0.0002557363 0.00024079759 0.0002503032 0.0002761081 -330.20676 0 1033700 -330.20676 -330.20676 5.2909066e-06 5.8372242e-06 5.1962492e-06 4.8392465e-06 -330.20676 0 1033748 -330.20676 -330.20676 9.2350336e-08 1.0509976e-07 1.8925673e-07 -1.7305481e-08 -330.20676 0 Loop time of 1.10402 on 1 procs for 622 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 = -330.196052113 -330.206763019 -330.206763019 Force two-norm initial, final = 1.47165 3.19518e-10 Force max component initial, final = 1.41489 2.34585e-10 Final line search alpha, max atom move = 1 2.34585e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83053 | 0.83053 | 0.83053 | 0.0 | 75.23 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 10.32 Comm | 0.0629 | 0.0629 | 0.0629 | 0.0 | 5.70 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.07 Other | | 0.09575 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 146 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033748 -330.29171 -330.29171 -385.88973 -94.06773 12.146756 -1075.7482 -330.29171 0 1033800 -330.30175 -330.30175 14.344636 16.668975 35.839324 -9.4743926 -330.30175 0 1033900 -330.30198 -330.30198 0.031504426 1.5403026 -3.8679357 2.4221463 -330.30198 0 1034000 -330.30199 -330.30199 -1.5203924 -1.3135457 -0.78816542 -2.459466 -330.30199 0 1034100 -330.30199 -330.30199 -0.090628462 -0.4867842 -0.27047563 0.48537444 -330.30199 0 1034200 -330.30199 -330.30199 0.081042327 0.09354108 0.035497121 0.11408878 -330.30199 0 1034300 -330.30199 -330.30199 0.14709324 0.091998015 0.12764522 0.2216365 -330.30199 0 1034400 -330.30199 -330.30199 0.052469963 0.032115972 0.0076009048 0.11769301 -330.30199 0 1034500 -330.30199 -330.30199 0.0098047877 -0.017210973 0.046714362 -8.902614e-05 -330.30199 0 1034600 -330.30199 -330.30199 4.3790721e-06 -8.1664563e-07 -0.00034107392 0.00035502779 -330.30199 0 1034700 -330.30199 -330.30199 -6.3385131e-07 5.6250927e-06 -4.2288406e-06 -3.2978061e-06 -330.30199 0 1034800 -330.30199 -330.30199 -7.6954309e-07 -9.3609331e-07 -5.8651074e-07 -7.8602521e-07 -330.30199 0 1034889 -330.30199 -330.30199 -1.764303e-09 1.1731638e-11 -3.7041793e-09 -1.6004614e-09 -330.30199 0 Loop time of 1.07423 on 1 procs for 1141 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291709986 -330.301988626 -330.301988626 Force two-norm initial, final = 1.39293 9.90853e-12 Force max component initial, final = 1.33342 4.58968e-12 Final line search alpha, max atom move = 1 4.58968e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89998 | 0.89998 | 0.89998 | 0.0 | 83.78 Neigh | 0.045143 | 0.045143 | 0.045143 | 0.0 | 4.20 Comm | 0.028287 | 0.028287 | 0.028287 | 0.0 | 2.63 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.10 Other | | 0.09955 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034889 -330.37695 -330.37695 -339.00139 -131.43066 49.590415 -935.16392 -330.37695 0 1034900 -330.38411 -330.38411 264.25264 610.19314 -25.959427 208.5242 -330.38411 0 1035000 -330.38542 -330.38542 -3.5396493 -11.669167 4.4407263 -3.3905067 -330.38542 0 1035100 -330.38551 -330.38551 3.6122161 0.59481572 2.981826 7.2600066 -330.38551 0 1035200 -330.38552 -330.38552 1.0389806 2.9476066 0.55778308 -0.38844777 -330.38552 0 1035300 -330.38552 -330.38552 0.1093324 0.13864884 0.092755618 0.09659275 -330.38552 0 1035378 -330.38552 -330.38552 -0.0010376924 -0.0059213496 -0.0032586928 0.0060669652 -330.38552 0 Loop time of 0.87189 on 1 procs for 489 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376954459 -330.385516063 -330.385516063 Force two-norm initial, final = 1.22084 1.45313e-05 Force max component initial, final = 1.15879 7.51978e-06 Final line search alpha, max atom move = 1 7.51978e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70071 | 0.70071 | 0.70071 | 0.0 | 80.37 Neigh | 0.060273 | 0.060273 | 0.060273 | 0.0 | 6.91 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 3.13 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.08307 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035378 -330.44344 -330.44344 -251.76289 -156.74786 92.856519 -691.39733 -330.44344 0 1035400 -330.44836 -330.44836 -193.10607 -173.92638 -117.55751 -287.83432 -330.44836 0 1035500 -330.44883 -330.44883 12.450609 12.246937 11.012957 14.091934 -330.44883 0 1035600 -330.44885 -330.44885 -0.34940738 -0.14692399 -0.72290526 -0.17839288 -330.44885 0 1035700 -330.44885 -330.44885 -0.11053161 -0.06022011 -0.14887435 -0.12250038 -330.44885 0 1035800 -330.44885 -330.44885 0.031386379 0.017230222 0.032125841 0.044803074 -330.44885 0 1035900 -330.44885 -330.44885 0.0057218392 0.022606309 -0.0017818717 -0.0036589194 -330.44885 0 1036000 -330.44885 -330.44885 7.844184e-05 2.5917471e-06 0.0001141778 0.00011855597 -330.44885 0 1036012 -330.44885 -330.44885 0.00038512695 0.00073381642 0.00067554689 -0.00025398246 -330.44885 0 Loop time of 0.949267 on 1 procs for 634 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443438491 -330.448848419 -330.448848419 Force two-norm initial, final = 0.923058 1.32948e-06 Force max component initial, final = 0.856485 9.0879e-07 Final line search alpha, max atom move = 1 9.0879e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6592 | 0.6592 | 0.6592 | 0.0 | 69.44 Neigh | 0.083021 | 0.083021 | 0.083021 | 0.0 | 8.75 Comm | 0.042836 | 0.042836 | 0.042836 | 0.0 | 4.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.07 Other | | 0.1634 | | | 17.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036012 -330.48449 -330.48449 -124.83403 -156.42699 135.56626 -353.64136 -330.48449 0 1036100 -330.48619 -330.48619 -0.57889576 -0.63790247 -0.60694367 -0.49184115 -330.48619 0 1036200 -330.48622 -330.48622 0.0018725374 -0.9707254 0.68263671 0.29370631 -330.48622 0 1036300 -330.48622 -330.48622 0.33232666 0.44062416 0.3205225 0.23583332 -330.48622 0 1036400 -330.48622 -330.48622 0.0028971996 0.0045314133 0.0018974735 0.0022627119 -330.48622 0 1036500 -330.48622 -330.48622 -4.4097835e-07 -3.1232402e-06 -3.3985511e-05 3.5785816e-05 -330.48622 0 1036538 -330.48622 -330.48622 2.7302377e-06 1.7840782e-06 3.6101528e-06 2.7964819e-06 -330.48622 0 Loop time of 0.656856 on 1 procs for 526 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484488126 -330.486220129 -330.486220129 Force two-norm initial, final = 0.526551 6.47196e-09 Force max component initial, final = 0.437981 4.46949e-09 Final line search alpha, max atom move = 1 4.46949e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5154 | 0.5154 | 0.5154 | 0.0 | 78.46 Neigh | 0.022537 | 0.022537 | 0.022537 | 0.0 | 3.43 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 6.60 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.07485 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036538 -330.49812 -330.49812 -8.9778042 -157.78105 175.91004 -45.062406 -330.49812 0 1036600 -330.49826 -330.49826 0.91784989 2.1536177 -0.31243912 0.91237103 -330.49826 0 1036700 -330.49826 -330.49826 -0.28560276 -0.96880064 0.2307679 -0.11877555 -330.49826 0 1036800 -330.49826 -330.49826 -0.0520681 -0.34965522 0.34748878 -0.15403786 -330.49826 0 1036900 -330.49826 -330.49826 -0.10843459 -0.10168044 -0.11931247 -0.10431085 -330.49826 0 1037000 -330.49826 -330.49826 -0.091378224 0.063528509 -0.078819677 -0.25884351 -330.49826 0 1037100 -330.49826 -330.49826 -0.06007281 0.057762773 -0.070964245 -0.16701696 -330.49826 0 1037200 -330.49826 -330.49826 0.013363083 0.019028654 0.014996271 0.0060643246 -330.49826 0 1037300 -330.49826 -330.49826 -6.5738159e-05 -0.00038081256 -0.00031417318 0.00049777127 -330.49826 0 1037361 -330.49826 -330.49826 -2.5993553e-07 1.2240467e-08 -4.6408676e-07 -3.2796029e-07 -330.49826 0 Loop time of 0.915843 on 1 procs for 823 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 = -330.498116472 -330.498260774 -330.498260774 Force two-norm initial, final = 0.29996 1.11016e-09 Force max component initial, final = 0.217835 5.74549e-10 Final line search alpha, max atom move = 1 5.74549e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80851 | 0.80851 | 0.80851 | 0.0 | 88.28 Neigh | 0.0086596 | 0.0086596 | 0.0086596 | 0.0 | 0.95 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.17 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.07779 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037361 -330.48716 -330.48716 97.67296 -172.86224 225.56843 240.31269 -330.48716 0 1037400 -330.48778 -330.48778 16.905857 18.099203 45.57594 -12.957573 -330.48778 0 1037500 -330.48779 -330.48779 -0.5743898 -1.9629399 -0.068362686 0.30813318 -330.48779 0 1037600 -330.48779 -330.48779 0.050854234 -0.33163836 0.23467029 0.24953078 -330.48779 0 1037700 -330.48779 -330.48779 1.2446186e-05 4.6406556e-06 -3.1927586e-06 3.589066e-05 -330.48779 0 1037800 -330.48779 -330.48779 1.7179817e-09 7.8140251e-11 2.3084937e-09 2.7673113e-09 -330.48779 0 1037877 -330.48779 -330.48779 1.9910346e-09 3.6093389e-09 3.2182174e-09 -8.5445239e-10 -330.48779 0 Loop time of 0.698371 on 1 procs for 516 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487157444 -330.487792963 -330.487792963 Force two-norm initial, final = 0.47022 7.34136e-12 Force max component initial, final = 0.297584 4.47121e-12 Final line search alpha, max atom move = 1 4.47121e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60561 | 0.60561 | 0.60561 | 0.0 | 86.72 Neigh | 0.016251 | 0.016251 | 0.016251 | 0.0 | 2.33 Comm | 0.028912 | 0.028912 | 0.028912 | 0.0 | 4.14 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.07 Other | | 0.04698 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037877 -330.45793 -330.45793 166.11991 -186.73132 248.65377 436.43729 -330.45793 0 1037900 -330.45955 -330.45955 -28.520976 -7.028529 -14.915429 -63.61897 -330.45955 0 1038000 -330.45963 -330.45963 5.9400913 9.164591 6.0577129 2.5979699 -330.45963 0 1038100 -330.45963 -330.45963 -0.22937494 0.66173806 -0.35955262 -0.99031025 -330.45963 0 1038200 -330.45963 -330.45963 0.022892902 -0.22400254 0.41644386 -0.12376262 -330.45963 0 1038300 -330.45963 -330.45963 -0.015375874 -0.10430286 -0.00054255595 0.058717794 -330.45963 0 1038400 -330.45963 -330.45963 -0.0085710318 -0.013272132 -0.005053389 -0.0073875747 -330.45963 0 1038500 -330.45963 -330.45963 -0.00011808149 0.00013461933 -0.00044145314 -4.7410659e-05 -330.45963 0 1038600 -330.45963 -330.45963 -2.1242003e-08 2.1192921e-07 -2.9719943e-07 2.1544213e-08 -330.45963 0 1038700 -330.45963 -330.45963 6.7158618e-08 5.1751175e-08 9.6801168e-08 5.2923511e-08 -330.45963 0 1038726 -330.45963 -330.45963 6.3146368e-10 1.6567837e-09 -1.232058e-09 1.4696654e-09 -330.45963 0 Loop time of 0.978429 on 1 procs for 849 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457927548 -330.45963188 -330.45963188 Force two-norm initial, final = 0.683657 7.30231e-12 Force max component initial, final = 0.540489 2.16408e-12 Final line search alpha, max atom move = 1 2.16408e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80078 | 0.80078 | 0.80078 | 0.0 | 81.84 Neigh | 0.05544 | 0.05544 | 0.05544 | 0.0 | 5.67 Comm | 0.038062 | 0.038062 | 0.038062 | 0.0 | 3.89 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.09 Other | | 0.08307 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038726 -330.41822 -330.41822 189.52795 -191.18726 241.28699 518.48411 -330.41822 0 1038800 -330.42045 -330.42045 -0.83161812 -11.416189 2.9343059 5.9870283 -330.42045 0 1038900 -330.42047 -330.42047 -0.060472136 0.38299962 -0.72344566 0.15902963 -330.42047 0 1039000 -330.42047 -330.42047 -0.28783749 -0.26215979 -0.13110839 -0.47024429 -330.42047 0 1039100 -330.42047 -330.42047 -7.1956048e-06 -0.0001333118 -5.3843735e-05 0.00016556872 -330.42047 0 1039200 -330.42047 -330.42047 3.0265208e-08 -1.8948096e-06 5.7477746e-07 1.4108278e-06 -330.42047 0 1039300 -330.42047 -330.42047 1.0446997e-08 6.3429392e-09 8.5587894e-09 1.6439262e-08 -330.42047 0 1039315 -330.42047 -330.42047 -9.8994917e-09 -1.814604e-08 -1.0927763e-08 -6.2467182e-10 -330.42047 0 Loop time of 0.598183 on 1 procs for 589 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418215329 -330.420470767 -330.420470767 Force two-norm initial, final = 0.771691 2.74314e-11 Force max component initial, final = 0.642169 2.24848e-11 Final line search alpha, max atom move = 1 2.24848e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49385 | 0.49385 | 0.49385 | 0.0 | 82.56 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.57 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 2.36 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.06825 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039315 -330.3744 -330.3744 188.11623 -178.03004 216.84379 525.53495 -330.3744 0 1039400 -330.37663 -330.37663 -2.3851874 -3.2911166 0.024404902 -3.8888506 -330.37663 0 1039500 -330.37664 -330.37664 -0.44005847 0.44812198 -1.8842406 0.11594324 -330.37664 0 1039600 -330.37664 -330.37664 -0.093062266 -0.23779393 -0.040460125 -0.00093273817 -330.37664 0 1039700 -330.37664 -330.37664 -0.0035219601 -0.041041411 -0.046980632 0.077456163 -330.37664 0 1039800 -330.37664 -330.37664 -0.0077422182 -0.0083234277 -0.0086279864 -0.0062752406 -330.37664 0 1039807 -330.37664 -330.37664 0.0002509319 0.0024325777 0.00181698 -0.003496762 -330.37664 0 Loop time of 0.816314 on 1 procs for 492 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 = -330.374402896 -330.37663627 -330.37663627 Force two-norm initial, final = 0.763527 6.4421e-06 Force max component initial, final = 0.650983 4.33083e-06 Final line search alpha, max atom move = 1 4.33083e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67014 | 0.67014 | 0.67014 | 0.0 | 82.09 Neigh | 0.082507 | 0.082507 | 0.082507 | 0.0 | 10.11 Comm | 0.013493 | 0.013493 | 0.013493 | 0.0 | 1.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.04958 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039807 -330.33156 -330.33156 174.58744 -141.95198 183.66937 482.04493 -330.33156 0 1039900 -330.3334 -330.3334 2.1613404 -3.6439267 4.2774488 5.8504991 -330.3334 0 1040000 -330.3334 -330.3334 -0.086647584 -0.080391137 -0.14276822 -0.036783394 -330.3334 0 1040100 -330.3334 -330.3334 -0.040010622 -0.052553167 -0.052392543 -0.015086155 -330.3334 0 1040200 -330.3334 -330.3334 -0.029716718 -0.023622623 -0.029958468 -0.035569063 -330.3334 0 1040300 -330.3334 -330.3334 -0.00037774038 -0.00024770851 -0.0016435556 0.00075804301 -330.3334 0 1040400 -330.3334 -330.3334 2.3738076e-05 1.6645901e-05 5.0072396e-05 4.495933e-06 -330.3334 0 1040500 -330.3334 -330.3334 -6.8784906e-07 -8.705725e-07 -2.5275314e-06 1.3345567e-06 -330.3334 0 1040600 -330.3334 -330.3334 -4.2459517e-09 -5.7472161e-09 4.1577383e-08 -4.8568022e-08 -330.3334 0 1040604 -330.3334 -330.3334 -3.1924977e-09 -5.1035806e-09 -5.9780192e-09 1.5041067e-09 -330.3334 0 Loop time of 0.872183 on 1 procs for 797 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33156076 -330.333402332 -330.333402332 Force two-norm initial, final = 0.686639 1.2897e-11 Force max component initial, final = 0.597185 7.40611e-12 Final line search alpha, max atom move = 1 7.40611e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74515 | 0.74515 | 0.74515 | 0.0 | 85.43 Neigh | 0.024139 | 0.024139 | 0.024139 | 0.0 | 2.77 Comm | 0.021468 | 0.021468 | 0.021468 | 0.0 | 2.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.08036 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040604 -330.29377 -330.29377 155.97764 -83.14054 146.29883 404.77463 -330.29377 0 1040700 -330.29506 -330.29506 -20.003632 -25.638847 -5.045611 -29.326438 -330.29506 0 1040800 -330.29506 -330.29506 -0.22477512 -0.27685059 -0.18514001 -0.21233477 -330.29506 0 1040900 -330.29506 -330.29506 -0.094567831 -0.079590597 -0.097450652 -0.10666224 -330.29506 0 1041000 -330.29506 -330.29506 0.032898931 0.015199564 0.043559197 0.039938033 -330.29506 0 1041012 -330.29506 -330.29506 -0.0020920521 -0.0050658949 0.0042849747 -0.0054952361 -330.29506 0 Loop time of 0.592747 on 1 procs for 408 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.293767777 -330.295061117 -330.295061117 Force two-norm initial, final = 0.563704 3.1094e-05 Force max component initial, final = 0.501517 6.8081e-06 Final line search alpha, max atom move = 1 6.8081e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48088 | 0.48088 | 0.48088 | 0.0 | 81.13 Neigh | 0.063418 | 0.063418 | 0.063418 | 0.0 | 10.70 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 2.02 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.08 Other | | 0.03594 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1041012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041012 -330.26421 -330.26421 129.25463 -20.509201 105.43485 302.83823 -330.26421 0 1041100 -330.26494 -330.26494 0.026107231 -0.18955303 -0.0041442052 0.27201893 -330.26494 0 1041200 -330.26495 -330.26495 -0.42360936 -0.14847895 -0.18439518 -0.93795397 -330.26495 0 1041300 -330.26495 -330.26495 -0.32004051 -0.65525976 -0.2872566 -0.017605183 -330.26495 0 1041400 -330.26495 -330.26495 -0.015238838 -0.012553551 -0.017458971 -0.015703992 -330.26495 0 1041500 -330.26495 -330.26495 0.00015752162 0.00016434799 0.00016309236 0.00014512451 -330.26495 0 1041600 -330.26495 -330.26495 -1.1311262e-07 -1.0355247e-07 -1.0587479e-07 -1.2991059e-07 -330.26495 0 1041648 -330.26495 -330.26495 1.2275182e-07 1.4527391e-07 1.6259521e-07 6.0386333e-08 -330.26495 0 Loop time of 0.552422 on 1 procs for 636 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.264208794 -330.264946753 -330.264946753 Force two-norm initial, final = 0.414232 2.84405e-10 Force max component initial, final = 0.375259 2.01495e-10 Final line search alpha, max atom move = 1 2.01495e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4676 | 0.4676 | 0.4676 | 0.0 | 84.65 Neigh | 0.016974 | 0.016974 | 0.016974 | 0.0 | 3.07 Comm | 0.016257 | 0.016257 | 0.016257 | 0.0 | 2.94 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05079 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041648 -330.24494 -330.24494 84.794434 14.085931 60.507867 179.7895 -330.24494 0 1041700 -330.24522 -330.24522 -0.86538003 -0.02527016 -0.91286074 -1.6580092 -330.24522 0 1041800 -330.24522 -330.24522 0.040076698 -0.28808038 0.11102171 0.29728876 -330.24522 0 1041900 -330.24522 -330.24522 -0.00069206242 -0.0021463314 -0.0034601364 0.0035302805 -330.24522 0 1042000 -330.24522 -330.24522 -0.0064597362 -0.0089809173 -0.0079647249 -0.0024335664 -330.24522 0 1042100 -330.24522 -330.24522 1.9098094e-06 -5.6372491e-05 8.0013568e-05 -1.7911649e-05 -330.24522 0 1042143 -330.24522 -330.24522 -6.4738203e-08 -1.3397152e-07 2.2153288e-07 -2.8177596e-07 -330.24522 0 Loop time of 0.826231 on 1 procs for 495 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.244939582 -330.245220265 -330.245220265 Force two-norm initial, final = 0.246096 4.01952e-09 Force max component initial, final = 0.222806 1.03057e-09 Final line search alpha, max atom move = 1 1.03057e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67525 | 0.67525 | 0.67525 | 0.0 | 81.73 Neigh | 0.040343 | 0.040343 | 0.040343 | 0.0 | 4.88 Comm | 0.043756 | 0.043756 | 0.043756 | 0.0 | 5.30 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.06623 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1042143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042143 -330.23684 -330.23684 19.787277 5.3520824 12.665844 41.343904 -330.23684 0 1042200 -330.23687 -330.23687 -1.7355637 -1.8572196 -1.1471415 -2.20233 -330.23687 0 1042300 -330.23687 -330.23687 -0.51119301 -0.49875262 -0.48955392 -0.54527249 -330.23687 0 1042400 -330.23687 -330.23687 0.0033981557 0.0028135099 0.0051016752 0.0022792822 -330.23687 0 1042465 -330.23687 -330.23687 0.0044157572 0.0024740276 0.0077533316 0.0030199123 -330.23687 0 Loop time of 0.284113 on 1 procs for 322 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.236835641 -330.236867568 -330.236867568 Force two-norm initial, final = 0.0592303 1.24746e-05 Force max component initial, final = 0.0512393 9.60924e-06 Final line search alpha, max atom move = 1 9.60924e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23287 | 0.23287 | 0.23287 | 0.0 | 81.96 Neigh | 0.017677 | 0.017677 | 0.017677 | 0.0 | 6.22 Comm | 0.0078907 | 0.0078907 | 0.0078907 | 0.0 | 2.78 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.12 Other | | 0.02528 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1042465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042465 -330.24006 -330.24006 -52.798625 -22.825264 -35.359294 -100.21132 -330.24006 0 1042500 -330.24014 -330.24014 7.6625929 11.636657 9.2610941 2.0900278 -330.24014 0 1042600 -330.24014 -330.24014 0.43001381 0.72052963 0.17327628 0.39623551 -330.24014 0 1042700 -330.24014 -330.24014 -0.002924039 0.040025728 -0.046542107 -0.0022557379 -330.24014 0 1042800 -330.24014 -330.24014 0.0014890798 0.0038708613 -0.0039935014 0.0045898795 -330.24014 0 1042900 -330.24014 -330.24014 -5.0309832e-05 -4.3408057e-05 -5.5011095e-05 -5.2510343e-05 -330.24014 0 1043000 -330.24014 -330.24014 -6.4668416e-09 4.1069951e-08 -1.86352e-08 -4.1835276e-08 -330.24014 0 1043048 -330.24014 -330.24014 -8.129353e-09 4.6431647e-09 -7.0519236e-09 -2.19793e-08 -330.24014 0 Loop time of 0.542428 on 1 procs for 583 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.240064601 -330.24014102 -330.24014102 Force two-norm initial, final = 0.138987 2.92915e-11 Force max component initial, final = 0.124198 2.72402e-11 Final line search alpha, max atom move = 1 2.72402e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45585 | 0.45585 | 0.45585 | 0.0 | 84.04 Neigh | 0.010457 | 0.010457 | 0.010457 | 0.0 | 1.93 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 2.58 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.06142 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1043048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043048 -330.25444 -330.25444 -112.63956 -26.831717 -80.617771 -230.4692 -330.25444 0 1043100 -330.25483 -330.25483 -18.836825 -18.771866 -20.876645 -16.861965 -330.25483 0 1043200 -330.25484 -330.25484 -0.47248362 -0.19314095 -0.30659052 -0.9177194 -330.25484 0 1043300 -330.25484 -330.25484 -0.99464052 -2.3389392 -0.53884019 -0.10614219 -330.25484 0 1043400 -330.25484 -330.25484 -0.055305443 0.16472141 -0.054023541 -0.2766142 -330.25484 0 1043500 -330.25484 -330.25484 -0.062866022 -0.057051419 -0.047168578 -0.084378068 -330.25484 0 1043600 -330.25484 -330.25484 -0.081528558 -0.05342819 -0.07938722 -0.11177026 -330.25484 0 1043700 -330.25484 -330.25484 -0.0043145288 -0.0078593541 0.0014094935 -0.0064937258 -330.25484 0 1043800 -330.25484 -330.25484 -0.00045234215 -0.00043369647 -0.00044977183 -0.00047355816 -330.25484 0 1043900 -330.25484 -330.25484 -2.3776826e-07 -1.8028779e-07 -2.4378564e-07 -2.8923133e-07 -330.25484 0 1043939 -330.25484 -330.25484 -1.0355384e-08 -2.7562531e-08 -1.9273459e-08 1.5769837e-08 -330.25484 0 Loop time of 0.989548 on 1 procs for 891 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 = -330.254442359 -330.254840425 -330.254840425 Force two-norm initial, final = 0.314517 4.66493e-11 Force max component initial, final = 0.285622 3.41554e-11 Final line search alpha, max atom move = 1 3.41554e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81491 | 0.81491 | 0.81491 | 0.0 | 82.35 Neigh | 0.045178 | 0.045178 | 0.045178 | 0.0 | 4.57 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 2.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.1055 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1043939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043939 -330.27911 -330.27911 -151.1889 9.7756975 -121.21593 -342.12645 -330.27911 0 1044000 -330.27999 -330.27999 -7.2744388 -1.7476221 -2.4200995 -17.655595 -330.27999 0 1044100 -330.28001 -330.28001 -0.029156716 -0.95215233 -0.83998099 1.7046632 -330.28001 0 1044200 -330.28002 -330.28002 -2.3976942 -3.4544506 -0.11798782 -3.6206441 -330.28002 0 1044300 -330.28002 -330.28002 -0.11749344 0.8841592 0.24617404 -1.4828136 -330.28002 0 1044400 -330.28002 -330.28002 0.061132824 0.1025576 7.9123887e-05 0.080761747 -330.28002 0 1044500 -330.28002 -330.28002 0.081108435 0.11146188 0.039391819 0.0924716 -330.28002 0 1044600 -330.28002 -330.28002 -0.00071483848 -0.014192244 0.033220134 -0.021172405 -330.28002 0 1044700 -330.28002 -330.28002 -0.00038929575 0.0065476725 -0.008592282 0.00087672231 -330.28002 0 1044771 -330.28002 -330.28002 4.1101392e-05 5.0194077e-05 1.8058442e-05 5.5051658e-05 -330.28002 0 Loop time of 1.08007 on 1 procs for 832 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 = -330.27911405 -330.280015947 -330.280015947 Force two-norm initial, final = 0.465229 9.98998e-08 Force max component initial, final = 0.423961 6.82223e-08 Final line search alpha, max atom move = 1 6.82223e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83449 | 0.83449 | 0.83449 | 0.0 | 77.26 Neigh | 0.046422 | 0.046422 | 0.046422 | 0.0 | 4.30 Comm | 0.04259 | 0.04259 | 0.04259 | 0.0 | 3.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.08 Other | | 0.1555 | | | 14.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044771 -330.31216 -330.31216 -174.85106 67.698586 -157.15941 -435.09235 -330.31216 0 1044800 -330.31355 -330.31355 -2.3762972 -36.34015 18.179264 11.031994 -330.31355 0 1044900 -330.31366 -330.31366 -0.20996503 -0.20313047 -1.1907817 0.76401706 -330.31366 0 1045000 -330.31366 -330.31366 0.38350003 0.5353364 0.4351977 0.179966 -330.31366 0 1045100 -330.31366 -330.31366 0.090867201 0.0036048178 -0.070080065 0.33907685 -330.31366 0 1045200 -330.31366 -330.31366 -0.017298958 -0.029092599 -0.0068322402 -0.015972036 -330.31366 0 1045300 -330.31366 -330.31366 0.00055220285 0.00062068799 0.00052297912 0.00051294143 -330.31366 0 1045400 -330.31366 -330.31366 2.0274598e-06 1.1445003e-05 -5.9053734e-06 5.4274944e-07 -330.31366 0 1045500 -330.31366 -330.31366 -6.6028795e-08 -6.5085568e-07 -6.4140233e-07 1.0941716e-06 -330.31366 0 1045503 -330.31366 -330.31366 -1.5856251e-06 -1.6274232e-06 -1.5663987e-06 -1.5630533e-06 -330.31366 0 Loop time of 1.09461 on 1 procs for 732 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312161593 -330.313659278 -330.313659278 Force two-norm initial, final = 0.59839 3.79848e-09 Force max component initial, final = 0.539097 2.01588e-09 Final line search alpha, max atom move = 1 2.01588e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87182 | 0.87182 | 0.87182 | 0.0 | 79.65 Neigh | 0.039565 | 0.039565 | 0.039565 | 0.0 | 3.61 Comm | 0.061528 | 0.061528 | 0.061528 | 0.0 | 5.62 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.08 Other | | 0.1207 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045503 -330.35072 -330.35072 -193.24975 117.67392 -189.82154 -507.60164 -330.35072 0 1045600 -330.3528 -330.3528 -1.3552045 5.0345881 -3.0478793 -6.0523223 -330.3528 0 1045700 -330.35282 -330.35282 -0.49495627 -0.56198879 -0.74264696 -0.18023307 -330.35282 0 1045800 -330.35282 -330.35282 -0.26834698 -0.13119257 -0.52077187 -0.1530765 -330.35282 0 1045900 -330.35282 -330.35282 -0.0069449567 0.030077064 -0.012060731 -0.038851203 -330.35282 0 1046000 -330.35282 -330.35282 0.031182419 0.030508693 0.031693871 0.031344692 -330.35282 0 1046074 -330.35282 -330.35282 -6.8825855e-05 -0.0004381836 -5.3267648e-05 0.00028497368 -330.35282 0 Loop time of 0.656581 on 1 procs for 571 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350724002 -330.352818448 -330.352818448 Force two-norm initial, final = 0.708608 7.57762e-07 Force max component initial, final = 0.628849 5.42647e-07 Final line search alpha, max atom move = 1 5.42647e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5331 | 0.5331 | 0.5331 | 0.0 | 81.19 Neigh | 0.042576 | 0.042576 | 0.042576 | 0.0 | 6.48 Comm | 0.028667 | 0.028667 | 0.028667 | 0.0 | 4.37 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.05151 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046074 -330.39114 -330.39114 -205.5493 148.22452 -218.82208 -546.05034 -330.39114 0 1046100 -330.39345 -330.39345 21.476691 41.302755 47.468947 -24.341628 -330.39345 0 1046200 -330.39365 -330.39365 0.98104852 0.43408933 0.67571296 1.8333433 -330.39365 0 1046300 -330.39366 -330.39366 0.25234531 -0.12899483 1.5630272 -0.67699639 -330.39366 0 1046400 -330.39366 -330.39366 0.2941069 0.69821282 0.25233431 -0.068226441 -330.39366 0 1046500 -330.39366 -330.39366 -0.0043783755 -0.011468022 0.0016341016 -0.0033012061 -330.39366 0 1046571 -330.39366 -330.39366 0.016169336 0.025097121 0.010304938 0.01310595 -330.39366 0 Loop time of 0.458265 on 1 procs for 497 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 = -330.391144148 -330.393657315 -330.393657315 Force two-norm initial, final = 0.774056 5.50996e-05 Force max component initial, final = 0.676376 3.10729e-05 Final line search alpha, max atom move = 1 3.10729e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35697 | 0.35697 | 0.35697 | 0.0 | 77.90 Neigh | 0.045231 | 0.045231 | 0.045231 | 0.0 | 9.87 Comm | 0.014798 | 0.014798 | 0.014798 | 0.0 | 3.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.04064 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046571 -330.42854 -330.42854 -199.81364 165.5543 -240.10042 -524.89481 -330.42854 0 1046600 -330.43079 -330.43079 34.783269 28.501581 37.023415 38.824812 -330.43079 0 1046700 -330.431 -330.431 -4.3080461 -7.6573351 -2.4437987 -2.8230046 -330.431 0 1046800 -330.43101 -330.43101 -0.5779447 -0.43990657 -0.50805303 -0.78587449 -330.43101 0 1046900 -330.43101 -330.43101 -0.2876808 0.54390069 0.5419021 -1.9488452 -330.43101 0 1047000 -330.43101 -330.43101 -0.098166638 -0.13705722 -0.056636209 -0.10080648 -330.43101 0 1047100 -330.43101 -330.43101 -0.0020017107 -0.00097519849 -0.0032278914 -0.0018020422 -330.43101 0 1047200 -330.43101 -330.43101 -3.3754614e-06 -1.993804e-05 8.1823945e-07 8.9934166e-06 -330.43101 0 1047234 -330.43101 -330.43101 -0.00010100689 -0.00014977929 -8.5215079e-05 -6.8026294e-05 -330.43101 0 Loop time of 0.667775 on 1 procs for 663 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.428542827 -330.431011639 -330.431011639 Force two-norm initial, final = 0.765094 2.29818e-07 Force max component initial, final = 0.650061 1.85402e-07 Final line search alpha, max atom move = 1 1.85402e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54979 | 0.54979 | 0.54979 | 0.0 | 82.33 Neigh | 0.038038 | 0.038038 | 0.038038 | 0.0 | 5.70 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 3.68 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.12 Other | | 0.05442 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047234 -330.45622 -330.45622 -161.35005 177.07367 -246.5232 -414.60061 -330.45622 0 1047300 -330.45791 -330.45791 4.0354857 3.7173635 4.2055373 4.1835563 -330.45791 0 1047400 -330.45796 -330.45796 0.30187126 0.27554848 0.23717007 0.39289524 -330.45796 0 1047500 -330.45796 -330.45796 -0.19361278 0.050007396 -0.33785181 -0.29299393 -330.45796 0 1047600 -330.45796 -330.45796 -0.030631316 -0.30011834 0.25104678 -0.042822391 -330.45796 0 1047700 -330.45796 -330.45796 -0.069124079 -0.040228808 -0.094260358 -0.072883071 -330.45796 0 1047800 -330.45796 -330.45796 -0.30479715 -0.086715407 -0.50037198 -0.32730406 -330.45796 0 1047900 -330.45796 -330.45796 -0.01620853 -0.03631155 0.0032477804 -0.015561821 -330.45796 0 1048000 -330.45796 -330.45796 -0.0028506889 -0.0032262006 -0.002966124 -0.0023597419 -330.45796 0 1048083 -330.45796 -330.45796 -5.4146691e-05 -3.6423756e-05 -4.3981093e-05 -8.2035225e-05 -330.45796 0 Loop time of 0.988186 on 1 procs for 849 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456217731 -330.457960422 -330.457960422 Force two-norm initial, final = 0.652905 1.4537e-07 Force max component initial, final = 0.513379 1.01595e-07 Final line search alpha, max atom move = 1 1.01595e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81047 | 0.81047 | 0.81047 | 0.0 | 82.02 Neigh | 0.056971 | 0.056971 | 0.056971 | 0.0 | 5.77 Comm | 0.031239 | 0.031239 | 0.031239 | 0.0 | 3.16 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.10 Other | | 0.08837 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048083 -330.46613 -330.46613 -77.067213 186.39732 -228.60238 -188.99658 -330.46613 0 1048100 -330.46659 -330.46659 34.913266 40.326377 62.45648 1.95694 -330.46659 0 1048200 -330.46669 -330.46669 -0.12158731 -0.75380525 1.848692 -1.4596487 -330.46669 0 1048300 -330.46669 -330.46669 0.83603179 1.7769224 -0.64844796 1.3796209 -330.46669 0 1048400 -330.46669 -330.46669 0.4410962 0.74639477 -0.19465956 0.7715534 -330.46669 0 1048500 -330.4667 -330.4667 -0.19253835 -0.28296977 -0.080913496 -0.21373178 -330.4667 0 1048600 -330.4667 -330.4667 -0.064787128 -0.039013754 -0.10640091 -0.048946725 -330.4667 0 1048700 -330.4667 -330.4667 -0.082373667 -0.041800086 -0.12083434 -0.084486578 -330.4667 0 1048800 -330.4667 -330.4667 -1.0436792 -1.100114 -0.7882044 -1.2427192 -330.4667 0 1048860 -330.4667 -330.4667 0.0015218024 0.0043295131 0.0031738581 -0.0029379641 -330.4667 0 Loop time of 0.757245 on 1 procs for 777 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 = -330.466129353 -330.466695092 -330.466695092 Force two-norm initial, final = 0.440626 1.94025e-05 Force max component initial, final = 0.283027 5.3581e-06 Final line search alpha, max atom move = 1 5.3581e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60929 | 0.60929 | 0.60929 | 0.0 | 80.46 Neigh | 0.031002 | 0.031002 | 0.031002 | 0.0 | 4.09 Comm | 0.032127 | 0.032127 | 0.032127 | 0.0 | 4.24 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0026679 | 0.0026679 | 0.0026679 | 0.0 | 0.35 Other | | 0.08201 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048860 -330.45119 -330.45119 70.034654 212.88102 -186.13715 183.36009 -330.45119 0 1048900 -330.45165 -330.45165 -11.220807 -22.198511 15.454937 -26.918848 -330.45165 0 1049000 -330.45168 -330.45168 0.22835651 0.021814095 -0.92737064 1.5906261 -330.45168 0 1049100 -330.45169 -330.45169 0.40471747 0.36112467 0.50523729 0.34779045 -330.45169 0 1049200 -330.45169 -330.45169 -0.0032365154 -0.016798575 -0.11319991 0.12028894 -330.45169 0 1049300 -330.45169 -330.45169 -0.021574659 0.029342652 -0.048971141 -0.045095487 -330.45169 0 1049400 -330.45169 -330.45169 -0.020782005 -0.037737338 0.0041718365 -0.028780513 -330.45169 0 1049500 -330.45169 -330.45169 -0.0090459606 -0.014031977 -0.0085937369 -0.0045121679 -330.45169 0 1049600 -330.45169 -330.45169 0.0017018748 0.0049842229 0.0005629948 -0.00044159331 -330.45169 0 1049700 -330.45169 -330.45169 -7.151888e-06 7.331481e-06 -2.0072293e-06 -2.6779916e-05 -330.45169 0 1049800 -330.45169 -330.45169 6.1606876e-09 -1.2777257e-08 3.9885942e-08 -8.626622e-09 -330.45169 0 1049822 -330.45169 -330.45169 6.0238486e-09 -1.8996196e-09 9.1759472e-09 1.0795218e-08 -330.45169 0 Loop time of 1.01517 on 1 procs for 962 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 = -330.45118873 -330.451686836 -330.451686836 Force two-norm initial, final = 0.423862 2.03161e-11 Force max component initial, final = 0.263543 1.33634e-11 Final line search alpha, max atom move = 1 1.33634e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85733 | 0.85733 | 0.85733 | 0.0 | 84.45 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 2.68 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 2.58 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.10 Other | | 0.1031 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 1049822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049822 -330.40604 -330.40604 294.86152 284.22112 -140.96894 741.33238 -330.40604 0 1049900 -330.41028 -330.41028 4.3475358 10.346988 8.141768 -5.4461489 -330.41028 0 1050000 -330.41034 -330.41034 1.188132 0.061255453 3.4120765 0.091064003 -330.41034 0 1050100 -330.41034 -330.41034 0.45431685 -0.09463288 0.39386889 1.0637146 -330.41034 0 1050200 -330.41034 -330.41034 -0.84518125 -0.15147615 -1.3588871 -1.0251805 -330.41034 0 1050300 -330.41034 -330.41034 -0.20713273 -0.21424706 0.27854844 -0.68569958 -330.41034 0 1050400 -330.41034 -330.41034 -0.32643082 -0.1631175 -0.41929807 -0.39687689 -330.41034 0 1050500 -330.41034 -330.41034 -0.057304952 -0.017039787 -0.041223314 -0.11365176 -330.41034 0 1050600 -330.41034 -330.41034 0.021247716 0.028622741 0.015114359 0.020006047 -330.41034 0 1050700 -330.41034 -330.41034 2.2927695e-05 3.140694e-05 -1.5143254e-05 5.2519399e-05 -330.41034 0 1050800 -330.41034 -330.41034 5.0752092e-07 -4.0484484e-07 2.1083995e-06 -1.8099189e-07 -330.41034 0 1050890 -330.41034 -330.41034 -4.7052494e-07 -4.8700238e-07 -3.9284142e-07 -5.3173102e-07 -330.41034 0 Loop time of 1.18305 on 1 procs for 1068 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406042575 -330.410343042 -330.410343042 Force two-norm initial, final = 1.03146 1.0245e-09 Force max component initial, final = 0.91781 6.58176e-10 Final line search alpha, max atom move = 1 6.58176e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99054 | 0.99054 | 0.99054 | 0.0 | 83.73 Neigh | 0.037688 | 0.037688 | 0.037688 | 0.0 | 3.19 Comm | 0.04411 | 0.04411 | 0.04411 | 0.0 | 3.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.10 Other | | 0.1093 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050890 -330.33554 -330.33554 437.04037 271.46991 -94.53845 1134.1897 -330.33554 0 1050900 -330.34304 -330.34304 75.855537 308.62384 -424.50016 343.44293 -330.34304 0 1051000 -330.34456 -330.34456 2.0122418 -2.2508192 20.262252 -11.974707 -330.34456 0 1051100 -330.34458 -330.34458 0.41049099 -0.092150799 0.16146422 1.1621596 -330.34458 0 1051200 -330.34458 -330.34458 -0.41287947 -0.34231008 -0.5482598 -0.34806855 -330.34458 0 1051211 -330.34458 -330.34458 0.038819568 0.034142009 0.04318796 0.039128735 -330.34458 0 Loop time of 0.324592 on 1 procs for 321 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335544811 -330.344578375 -330.344578375 Force two-norm initial, final = 1.50205 0.00013629 Force max component initial, final = 1.4045 5.35085e-05 Final line search alpha, max atom move = 1 5.35085e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24505 | 0.24505 | 0.24505 | 0.0 | 75.50 Neigh | 0.031827 | 0.031827 | 0.031827 | 0.0 | 9.81 Comm | 0.0097766 | 0.0097766 | 0.0097766 | 0.0 | 3.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.10 Other | | 0.03752 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051211 -330.24975 -330.24975 496.3638 205.32593 -47.80443 1331.5699 -330.24975 0 1051300 -330.2615 -330.2615 12.740627 36.785723 -5.1704622 6.6066198 -330.2615 0 1051400 -330.26162 -330.26162 0.67945125 2.8519584 -1.1918504 0.37824574 -330.26162 0 1051500 -330.26162 -330.26162 0.33030944 0.15840865 0.65056607 0.1819536 -330.26162 0 1051600 -330.26162 -330.26162 0.055929855 0.004412721 0.40542979 -0.24205294 -330.26162 0 1051700 -330.26162 -330.26162 -0.0028207246 -0.021316133 0.031435456 -0.018581496 -330.26162 0 1051800 -330.26162 -330.26162 0.012386283 0.02872068 -0.027212147 0.035650316 -330.26162 0 1051900 -330.26162 -330.26162 0.003313905 0.02725334 0.012022543 -0.029334168 -330.26162 0 1052000 -330.26162 -330.26162 3.4562213e-05 -2.439238e-05 -8.0842114e-05 0.00020892113 -330.26162 0 1052100 -330.26162 -330.26162 -1.8992235e-05 -2.5194791e-05 -7.2409936e-06 -2.4540922e-05 -330.26162 0 1052200 -330.26162 -330.26162 1.8390516e-08 -2.1558865e-09 3.7261577e-08 2.0065856e-08 -330.26162 0 1052254 -330.26162 -330.26162 -1.3628926e-08 -2.6561612e-08 5.6173243e-09 -1.9942489e-08 -330.26162 0 Loop time of 0.969406 on 1 procs for 1043 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 = -330.249747983 -330.261621647 -330.261621647 Force two-norm initial, final = 1.73366 4.89786e-11 Force max component initial, final = 1.64942 3.29187e-11 Final line search alpha, max atom move = 1 3.29187e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81283 | 0.81283 | 0.81283 | 0.0 | 83.85 Neigh | 0.037593 | 0.037593 | 0.037593 | 0.0 | 3.88 Comm | 0.027717 | 0.027717 | 0.027717 | 0.0 | 2.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.11 Other | | 0.08999 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052254 -330.15672 -330.15672 514.06909 134.7987 -7.8460846 1415.2547 -330.15672 0 1052300 -330.1693 -330.1693 21.698047 -23.28943 53.519165 34.864405 -330.1693 0 1052400 -330.16967 -330.16967 -11.335386 -13.678186 -5.916058 -14.411915 -330.16967 0 1052500 -330.16968 -330.16968 0.38795165 0.55786589 0.28447893 0.32151012 -330.16968 0 1052600 -330.16968 -330.16968 0.014701869 0.11127159 -0.062495235 -0.0046707446 -330.16968 0 1052700 -330.16968 -330.16968 2.6775514e-05 -0.00012125743 0.00010604701 9.5536958e-05 -330.16968 0 1052800 -330.16968 -330.16968 3.2667986e-07 3.7974983e-06 -1.5982262e-06 -1.2192325e-06 -330.16968 0 1052900 -330.16968 -330.16968 1.592602e-09 1.7747009e-09 5.6580164e-09 -2.6549113e-09 -330.16968 0 1052927 -330.16968 -330.16968 -1.3054969e-09 -6.8933646e-09 6.662467e-09 -3.6855932e-09 -330.16968 0 Loop time of 0.913182 on 1 procs for 673 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 = -330.156722732 -330.169678449 -330.169678449 Force two-norm initial, final = 1.82915 1.36598e-11 Force max component initial, final = 1.75368 8.54676e-12 Final line search alpha, max atom move = 1 8.54676e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76062 | 0.76062 | 0.76062 | 0.0 | 83.29 Neigh | 0.062451 | 0.062451 | 0.062451 | 0.0 | 6.84 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 2.47 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.08 Other | | 0.06671 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052927 -330.06316 -330.06316 506.26725 74.151635 20.222506 1424.4276 -330.06316 0 1053000 -330.07567 -330.07567 -3.0211504 -9.8693489 -11.615523 12.421421 -330.07567 0 1053100 -330.07586 -330.07586 -0.21121869 -0.074571659 -0.22316293 -0.33592148 -330.07586 0 1053200 -330.07586 -330.07586 -0.61327898 -0.34399108 -1.2459463 -0.24989961 -330.07586 0 1053300 -330.07586 -330.07586 -0.067158234 -0.032887251 0.0050922049 -0.17367966 -330.07586 0 1053400 -330.07586 -330.07586 -0.20043116 -0.17147493 -0.24596201 -0.18385654 -330.07586 0 1053500 -330.07586 -330.07586 -0.013379014 -0.011991638 -0.012983368 -0.015162034 -330.07586 0 1053600 -330.07586 -330.07586 -0.0002017583 -0.00042589323 -8.7456758e-06 -0.000170636 -330.07586 0 1053700 -330.07586 -330.07586 4.5031404e-09 2.3237046e-07 -1.3043654e-07 -8.8424496e-08 -330.07586 0 1053800 -330.07586 -330.07586 -8.9558683e-09 -2.1695815e-08 -4.8545897e-09 -3.1719998e-10 -330.07586 0 1053834 -330.07586 -330.07586 -2.1375249e-09 -2.6570119e-09 -2.774124e-09 -9.8143896e-10 -330.07586 0 Loop time of 1.10728 on 1 procs for 907 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.063161733 -330.07585708 -330.07585708 Force two-norm initial, final = 1.83476 5.69325e-12 Force max component initial, final = 1.76569 3.44003e-12 Final line search alpha, max atom move = 1 3.44003e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92474 | 0.92474 | 0.92474 | 0.0 | 83.51 Neigh | 0.040604 | 0.040604 | 0.040604 | 0.0 | 3.67 Comm | 0.038412 | 0.038412 | 0.038412 | 0.0 | 3.47 Output | 0.0041747 | 0.0041747 | 0.0041747 | 0.0 | 0.38 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Other | | 0.09836 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053834 -329.97405 -329.97405 482.00427 30.190469 38.171607 1377.6507 -329.97405 0 1053900 -329.98532 -329.98532 94.610362 94.927965 97.084135 91.818987 -329.98532 0 1054000 -329.98555 -329.98555 -5.3196964 -10.564005 -2.4091876 -2.9858962 -329.98555 0 1054100 -329.98555 -329.98555 -1.0461102 0.15842854 1.652615 -4.949374 -329.98555 0 1054200 -329.98556 -329.98556 -0.021805138 -0.045862214 -0.085276005 0.065722806 -329.98556 0 1054300 -329.98556 -329.98556 -0.019856289 -0.014251813 0.018573774 -0.063890828 -329.98556 0 1054400 -329.98556 -329.98556 -0.0002843474 0.0004638 0.0014496061 -0.0027664483 -329.98556 0 1054500 -329.98556 -329.98556 -6.2490547e-05 4.4744277e-05 0.00032732233 -0.00055953825 -329.98556 0 1054529 -329.98556 -329.98556 7.1398249e-05 0.00014448973 0.00033048011 -0.0002607751 -329.98556 0 Loop time of 1.08954 on 1 procs for 695 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974047419 -329.985555684 -329.985555684 Force two-norm initial, final = 1.7718 5.88065e-07 Force max component initial, final = 1.70835 4.09952e-07 Final line search alpha, max atom move = 1 4.09952e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89865 | 0.89865 | 0.89865 | 0.0 | 82.48 Neigh | 0.069125 | 0.069125 | 0.069125 | 0.0 | 6.34 Comm | 0.018149 | 0.018149 | 0.018149 | 0.0 | 1.67 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.1028 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1054529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054529 -329.89276 -329.89276 445.33173 2.1215572 48.679656 1285.194 -329.89276 0 1054600 -329.90238 -329.90238 -4.0822532 -0.79912477 -11.565108 0.11747302 -329.90238 0 1054700 -329.90251 -329.90251 2.1145137 3.1362047 5.3973936 -2.1900571 -329.90251 0 1054800 -329.90252 -329.90252 0.65272562 0.87887515 0.84679341 0.23250831 -329.90252 0 1054900 -329.90252 -329.90252 0.07661785 0.056143442 -0.15606671 0.32977682 -329.90252 0 1055000 -329.90252 -329.90252 0.0194797 0.037288798 0.013132928 0.0080173737 -329.90252 0 1055100 -329.90252 -329.90252 0.019335694 0.010456274 0.033713527 0.013837281 -329.90252 0 1055200 -329.90252 -329.90252 0.00356887 -0.0081011774 0.011759038 0.0070487496 -329.90252 0 1055300 -329.90252 -329.90252 -0.0012591205 -0.0011632909 -0.0013146761 -0.0012993944 -329.90252 0 1055400 -329.90252 -329.90252 -2.8429274e-06 -2.0577229e-06 -2.144046e-06 -4.3270134e-06 -329.90252 0 1055500 -329.90252 -329.90252 4.0516576e-08 -1.4645378e-07 7.8322075e-08 1.8968143e-07 -329.90252 0 1055536 -329.90252 -329.90252 6.1827742e-09 8.3620666e-09 4.740936e-09 5.4453198e-09 -329.90252 0 Loop time of 1.77255 on 1 procs for 1007 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 = -329.892764749 -329.902515919 -329.902515919 Force two-norm initial, final = 1.6519 1.44856e-11 Force max component initial, final = 1.59429 1.0379e-11 Final line search alpha, max atom move = 1 1.0379e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4619 | 1.4619 | 0.0 | 82.47 Neigh | 0.1099 | 0.1099 | 0.1099 | 0.0 | 6.20 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 1.57 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.06 Other | | 0.1716 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055536 -329.91991 -329.91991 -85.098309 -30.992023 35.779847 -260.08275 -329.91991 0 1055600 -329.92032 -329.92032 2.8635159 1.1705688 6.3619565 1.0580225 -329.92032 0 1055700 -329.92033 -329.92033 0.42009397 0.51421679 0.86802236 -0.12195726 -329.92033 0 1055800 -329.92033 -329.92033 0.099012708 0.036356394 0.041161108 0.21952062 -329.92033 0 1055900 -329.92033 -329.92033 -0.051910168 -0.083892826 -0.018298244 -0.053539433 -329.92033 0 1056000 -329.92033 -329.92033 0.00022676262 0.00035435332 -0.0019132276 0.0022391622 -329.92033 0 1056100 -329.92033 -329.92033 -3.2011525e-08 -3.8971807e-06 -1.7528017e-06 5.5539478e-06 -329.92033 0 1056144 -329.92033 -329.92033 -9.4105301e-08 4.7178257e-07 -2.9091022e-06 2.1550037e-06 -329.92033 0 Loop time of 0.909158 on 1 procs for 608 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.919911047 -329.920329395 -329.920329395 Force two-norm initial, final = 0.338037 4.56282e-09 Force max component initial, final = 0.32275 3.60959e-09 Final line search alpha, max atom move = 1 3.60959e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76423 | 0.76423 | 0.76423 | 0.0 | 84.06 Neigh | 0.030148 | 0.030148 | 0.030148 | 0.0 | 3.32 Comm | 0.034518 | 0.034518 | 0.034518 | 0.0 | 3.80 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.07949 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1056144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056144 -329.8393 -329.8393 389.5734 -26.613475 51.910134 1143.4235 -329.8393 0 1056200 -329.84678 -329.84678 -12.600478 -16.316251 0.56365287 -22.048837 -329.84678 0 1056300 -329.84692 -329.84692 0.67542395 -1.3421118 1.131412 2.2369717 -329.84692 0 1056400 -329.84692 -329.84692 0.57236516 0.86922224 0.82318506 0.02468819 -329.84692 0 1056500 -329.84692 -329.84692 0.027250238 0.012155109 0.10165998 -0.03206438 -329.84692 0 1056600 -329.84692 -329.84692 -0.009577536 -0.013891589 -0.014930726 8.9707097e-05 -329.84692 0 1056700 -329.84692 -329.84692 -9.6830651e-05 0.00017777511 0.00017316449 -0.00064143155 -329.84692 0 1056800 -329.84692 -329.84692 -0.00028692761 -0.00058900366 1.8256898e-05 -0.00029003607 -329.84692 0 1056900 -329.84692 -329.84692 -2.0524548e-07 1.5167709e-08 1.6295347e-07 -7.9385764e-07 -329.84692 0 1056970 -329.84692 -329.84692 2.3430648e-09 -6.3238201e-08 -2.0508044e-08 9.077544e-08 -329.84692 0 Loop time of 0.742626 on 1 procs for 826 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 = -329.839298803 -329.846924014 -329.846924014 Force two-norm initial, final = 1.46981 1.40736e-10 Force max component initial, final = 1.41883 1.12625e-10 Final line search alpha, max atom move = 1 1.12625e-10 Iterations, force evaluations = 826 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62736 | 0.62736 | 0.62736 | 0.0 | 84.48 Neigh | 0.037245 | 0.037245 | 0.037245 | 0.0 | 5.02 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.05666 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056970 -329.77795 -329.77795 328.04266 -47.59433 41.139594 990.58272 -329.77795 0 1057000 -329.78332 -329.78332 22.359349 12.418978 28.601169 26.0579 -329.78332 0 1057100 -329.78357 -329.78357 13.489255 -3.9426631 29.261689 15.14874 -329.78357 0 1057200 -329.78358 -329.78358 0.37837889 0.25802472 1.5069775 -0.6298656 -329.78358 0 1057300 -329.78358 -329.78358 0.35648467 0.1765382 0.52250902 0.3704068 -329.78358 0 1057400 -329.78358 -329.78358 1.1258036e-05 0.0016781474 0.00041103487 -0.0020554081 -329.78358 0 1057500 -329.78358 -329.78358 1.144481e-05 5.632281e-06 2.1652057e-05 7.0500904e-06 -329.78358 0 1057600 -329.78358 -329.78358 1.4435778e-09 1.6745625e-08 -9.6299928e-09 -2.784899e-09 -329.78358 0 1057623 -329.78358 -329.78358 -4.0175724e-08 -1.8397337e-08 -4.0616121e-08 -6.1513715e-08 -329.78358 0 Loop time of 0.549995 on 1 procs for 653 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.777945047 -329.783582194 -329.783582194 Force two-norm initial, final = 1.27367 9.48132e-11 Force max component initial, final = 1.22957 7.63459e-11 Final line search alpha, max atom move = 1 7.63459e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45018 | 0.45018 | 0.45018 | 0.0 | 81.85 Neigh | 0.029965 | 0.029965 | 0.029965 | 0.0 | 5.45 Comm | 0.015939 | 0.015939 | 0.015939 | 0.0 | 2.90 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.05317 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057623 -329.72652 -329.72652 261.28509 -63.38481 25.532245 821.70782 -329.72652 0 1057700 -329.73032 -329.73032 -7.7157095 -18.801556 -18.477895 14.132322 -329.73032 0 1057800 -329.73036 -329.73036 -1.450516 -0.35660269 -2.1393784 -1.855567 -329.73036 0 1057900 -329.73037 -329.73037 -1.5135619 -0.95045514 -2.1275083 -1.4627222 -329.73037 0 1058000 -329.73037 -329.73037 0.87938096 -0.49562736 0.74908405 2.3846862 -329.73037 0 1058100 -329.73037 -329.73037 -0.05651288 0.35604547 -0.36789251 -0.1576916 -329.73037 0 1058200 -329.73037 -329.73037 0.14361437 -0.048746448 0.32017752 0.15941204 -329.73037 0 1058300 -329.73037 -329.73037 0.027268752 0.1364004 -0.10162925 0.04703511 -329.73037 0 1058390 -329.73037 -329.73037 -0.0027708218 0.050280626 -0.0074750477 -0.051118044 -329.73037 0 Loop time of 1.34881 on 1 procs for 767 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72651975 -329.730367638 -329.730367638 Force two-norm initial, final = 1.05772 9.11725e-05 Force max component initial, final = 1.02023 6.34619e-05 Final line search alpha, max atom move = 1 6.34619e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 79.56 Neigh | 0.078881 | 0.078881 | 0.078881 | 0.0 | 5.85 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 2.48 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.013109 | 0.013109 | 0.013109 | 0.0 | 0.97 Other | | 0.15 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058390 -329.68476 -329.68476 200.02321 -61.513862 11.758153 649.82534 -329.68476 0 1058400 -329.68676 -329.68676 22.177415 -275.30972 106.49378 235.34819 -329.68676 0 1058500 -329.68716 -329.68716 -2.7830947 -1.3794286 5.9734302 -12.943286 -329.68716 0 1058600 -329.68717 -329.68717 0.34233498 0.29087786 0.14173197 0.59439509 -329.68717 0 1058700 -329.68717 -329.68717 0.24254203 0.0030885484 0.12661009 0.59792745 -329.68717 0 1058800 -329.68717 -329.68717 -0.02169166 -0.021148176 -0.45779295 0.41386615 -329.68717 0 1058900 -329.68717 -329.68717 -0.0024912048 -0.015229682 -0.010294712 0.01805078 -329.68717 0 1059000 -329.68717 -329.68717 0.0015044183 0.0036205069 0.0051602377 -0.0042674896 -329.68717 0 1059050 -329.68717 -329.68717 -0.00014849827 0.0031654694 -0.0013379168 -0.0022730474 -329.68717 0 Loop time of 1.16817 on 1 procs for 660 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 = -329.684764951 -329.687170717 -329.687170717 Force two-norm initial, final = 0.837369 1.0234e-05 Force max component initial, final = 0.807004 3.93219e-06 Final line search alpha, max atom move = 1 3.93219e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88262 | 0.88262 | 0.88262 | 0.0 | 75.56 Neigh | 0.084564 | 0.084564 | 0.084564 | 0.0 | 7.24 Comm | 0.05121 | 0.05121 | 0.05121 | 0.0 | 4.38 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.1488 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1059050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059050 -329.65284 -329.65284 149.01604 -37.663606 2.6636243 482.04811 -329.65284 0 1059100 -329.65414 -329.65414 -30.952188 -14.8594 -27.251647 -50.745518 -329.65414 0 1059200 -329.65418 -329.65418 -0.10656082 0.53004169 0.52491246 -1.3746366 -329.65418 0 1059300 -329.65418 -329.65418 0.41968463 0.16647713 0.23892713 0.85364962 -329.65418 0 1059400 -329.65418 -329.65418 0.34884873 0.083514272 0.15740454 0.80562738 -329.65418 0 1059500 -329.65418 -329.65418 0.0063346984 0.010283021 -0.024860923 0.033581997 -329.65418 0 1059600 -329.65418 -329.65418 0.00061296728 0.00051169164 0.00092884668 0.00039836351 -329.65418 0 1059700 -329.65418 -329.65418 -8.6096962e-07 1.5639053e-06 8.6210974e-08 -4.2330251e-06 -329.65418 0 1059749 -329.65418 -329.65418 -9.2738161e-08 1.0287192e-07 7.0067927e-07 -1.0817657e-06 -329.65418 0 Loop time of 0.541382 on 1 procs for 699 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.652842546 -329.654177708 -329.654177708 Force two-norm initial, final = 0.620378 1.86642e-09 Force max component initial, final = 0.598748 1.34358e-09 Final line search alpha, max atom move = 1 1.34358e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45157 | 0.45157 | 0.45157 | 0.0 | 83.41 Neigh | 0.022041 | 0.022041 | 0.022041 | 0.0 | 4.07 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.05046 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059749 -329.63138 -329.63138 103.94784 -4.1070562 -1.7254753 317.67606 -329.63138 0 1059800 -329.63196 -329.63196 -1.6064465 1.0575326 -1.0874533 -4.7894189 -329.63196 0 1059900 -329.63197 -329.63197 1.2396873 1.7887899 1.2228077 0.70746443 -329.63197 0 1060000 -329.63197 -329.63197 3.6600846 3.8196841 1.1660432 5.9945265 -329.63197 0 1060100 -329.63197 -329.63197 0.72532424 0.5498348 0.96698439 0.65915352 -329.63197 0 1060200 -329.63198 -329.63198 -0.11911417 -0.28938997 -0.28527384 0.2173213 -329.63198 0 1060300 -329.63198 -329.63198 -0.23934465 -0.25952716 -0.4474091 -0.011097676 -329.63198 0 1060400 -329.63198 -329.63198 -0.11148199 -0.011621638 -0.084319214 -0.23850512 -329.63198 0 1060500 -329.63198 -329.63198 -0.017514761 -0.0040021865 0.014869721 -0.063411817 -329.63198 0 1060583 -329.63198 -329.63198 0.0073423038 0.0044389397 0.014857566 0.0027304057 -329.63198 0 Loop time of 0.624585 on 1 procs for 834 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 = -329.631381537 -329.631975568 -329.631975568 Force two-norm initial, final = 0.407953 2.23989e-05 Force max component initial, final = 0.394635 1.84589e-05 Final line search alpha, max atom move = 1 1.84589e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5293 | 0.5293 | 0.5293 | 0.0 | 84.74 Neigh | 0.016592 | 0.016592 | 0.016592 | 0.0 | 2.66 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 3.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.05887 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1060583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060583 -329.62112 -329.62112 53.233161 11.434993 -2.3597629 150.62425 -329.62112 0 1060600 -329.62126 -329.62126 -2.6678752 -2.993831 -2.7089065 -2.3008881 -329.62126 0 1060700 -329.62127 -329.62127 -4.4811008 -4.7454712 -4.8914862 -3.8063451 -329.62127 0 1060800 -329.62127 -329.62127 0.5492209 0.83255714 0.33843944 0.47666613 -329.62127 0 1060900 -329.62127 -329.62127 0.42206604 0.55364887 0.189157 0.52339225 -329.62127 0 1061000 -329.62127 -329.62127 -0.0091680659 0.089441998 -0.032304449 -0.084641747 -329.62127 0 1061100 -329.62127 -329.62127 -2.177618e-05 -0.00097847889 -0.00037823187 0.0012913822 -329.62127 0 1061200 -329.62127 -329.62127 1.2698415e-05 3.2065871e-05 -1.3635621e-06 7.3929349e-06 -329.62127 0 1061247 -329.62127 -329.62127 9.9103286e-08 7.5158233e-07 -7.2575853e-08 -3.8169662e-07 -329.62127 0 Loop time of 0.513029 on 1 procs for 664 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 = -329.621122001 -329.62126909 -329.62126909 Force two-norm initial, final = 0.194538 2.15577e-09 Force max component initial, final = 0.187131 9.3378e-10 Final line search alpha, max atom move = 1 9.3378e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43779 | 0.43779 | 0.43779 | 0.0 | 85.33 Neigh | 0.0084319 | 0.0084319 | 0.0084319 | 0.0 | 1.64 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 3.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Other | | 0.0503 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 1061247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061247 -329.62244 -329.62244 -7.3405202 -1.0239339 -0.93021736 -20.067409 -329.62244 0 1061300 -329.62245 -329.62245 0.96680217 1.2740448 0.58960243 1.0367593 -329.62245 0 1061400 -329.62245 -329.62245 -1.2525568 -0.81462429 -2.2072922 -0.73575392 -329.62245 0 1061500 -329.62245 -329.62245 -0.024849307 0.1998701 0.14110975 -0.41552777 -329.62245 0 1061600 -329.62245 -329.62245 0.014803068 0.38835826 -0.2342455 -0.10970355 -329.62245 0 1061700 -329.62245 -329.62245 0.00024015447 0.00019111849 0.0002374894 0.00029185551 -329.62245 0 1061742 -329.62245 -329.62245 4.8124286e-06 1.710552e-05 6.6057698e-06 -9.2740035e-06 -329.62245 0 Loop time of 0.502709 on 1 procs for 495 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 = -329.622437708 -329.622453099 -329.622453099 Force two-norm initial, final = 0.029858 6.07205e-08 Force max component initial, final = 0.0249324 2.12523e-08 Final line search alpha, max atom move = 1 2.12523e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45418 | 0.45418 | 0.45418 | 0.0 | 90.35 Neigh | 0.0026889 | 0.0026889 | 0.0026889 | 0.0 | 0.53 Comm | 0.010577 | 0.010577 | 0.010577 | 0.0 | 2.10 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.09 Other | | 0.03472 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1061742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061742 -329.63527 -329.63527 -64.381701 -10.074122 0.68082209 -183.7518 -329.63527 0 1061800 -329.63548 -329.63548 0.89118104 0.084741483 0.54005905 2.0487426 -329.63548 0 1061900 -329.63548 -329.63548 -0.043054142 -0.37389807 -0.67531075 0.9200464 -329.63548 0 1062000 -329.63548 -329.63548 0.72893398 -0.36795304 0.92002905 1.6347259 -329.63548 0 1062100 -329.63548 -329.63548 -0.05889279 -0.017265249 -0.13531285 -0.024100276 -329.63548 0 1062200 -329.63548 -329.63548 -0.0030326742 0.0046239648 -0.022978402 0.0092564149 -329.63548 0 1062300 -329.63548 -329.63548 -0.0092500136 -0.0030428762 -0.007776714 -0.016930451 -329.63548 0 1062400 -329.63548 -329.63548 -0.00041404246 0.00043303205 -0.00079721478 -0.00087794466 -329.63548 0 1062500 -329.63548 -329.63548 2.631686e-05 2.348009e-05 2.7597408e-05 2.7873082e-05 -329.63548 0 1062598 -329.63548 -329.63548 -1.3701815e-08 -1.842059e-08 2.6702119e-09 -2.5355066e-08 -329.63548 0 Loop time of 0.69148 on 1 procs for 856 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 = -329.635269206 -329.635483498 -329.635483498 Force two-norm initial, final = 0.236473 3.92944e-11 Force max component initial, final = 0.228297 3.15019e-11 Final line search alpha, max atom move = 1 3.15019e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57735 | 0.57735 | 0.57735 | 0.0 | 83.50 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.53 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 2.67 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.11 Other | | 0.07032 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1062598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062598 -329.65919 -329.65919 -107.84032 9.3370473 0.38449368 -333.24251 -329.65919 0 1062600 -329.65926 -329.65926 -26.6159 -40.763088 -41.707118 2.6225063 -329.65926 0 1062700 -329.65988 -329.65988 -0.28091126 -0.39757339 -1.0052791 0.56011867 -329.65988 0 1062800 -329.65988 -329.65988 0.13681699 0.12565955 0.18716993 0.097621477 -329.65988 0 1062900 -329.65988 -329.65988 0.10124167 0.12232023 0.067437176 0.1139676 -329.65988 0 1063000 -329.65988 -329.65988 -0.14595234 0.088396571 0.12482021 -0.65107379 -329.65988 0 1063100 -329.65988 -329.65988 -0.13176899 -0.16146481 -0.13039118 -0.10345097 -329.65988 0 1063200 -329.65988 -329.65988 -0.017045756 -0.0018336266 -0.0049859781 -0.044317663 -329.65988 0 1063296 -329.65988 -329.65988 -0.026496515 -0.029546067 -0.0053133796 -0.0446301 -329.65988 0 Loop time of 1.19819 on 1 procs for 698 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659188756 -329.659883861 -329.659883861 Force two-norm initial, final = 0.428001 7.3384e-05 Force max component initial, final = 0.414003 5.54478e-05 Final line search alpha, max atom move = 1 5.54478e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 85.12 Neigh | 0.019933 | 0.019933 | 0.019933 | 0.0 | 1.66 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 1.89 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.07 Other | | 0.1348 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1063296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063296 -329.69353 -329.69353 -145.94356 40.53644 -3.5451047 -474.822 -329.69353 0 1063300 -329.69402 -329.69402 -430.24625 -670.80068 -489.32579 -130.61229 -329.69402 0 1063400 -329.69496 -329.69496 -10.176174 4.9583199 -0.52413258 -34.962709 -329.69496 0 1063500 -329.69497 -329.69497 0.18027122 -0.74098632 0.42357185 0.85822814 -329.69497 0 1063600 -329.69497 -329.69497 0.17162954 0.20976525 0.14294364 0.16217971 -329.69497 0 1063700 -329.69497 -329.69497 0.00051511511 -0.0029209844 0.0056941681 -0.0012278384 -329.69497 0 1063800 -329.69497 -329.69497 7.4389071e-08 -1.1655057e-06 -1.1297186e-06 2.5183915e-06 -329.69497 0 1063824 -329.69497 -329.69497 -4.3045785e-06 -7.7025614e-06 -4.2314433e-06 -9.7973083e-07 -329.69497 0 Loop time of 0.433545 on 1 procs for 528 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 = -329.693532996 -329.69496877 -329.69496877 Force two-norm initial, final = 0.611561 1.09974e-08 Force max component initial, final = 0.589835 9.56638e-09 Final line search alpha, max atom move = 1 9.56638e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34677 | 0.34677 | 0.34677 | 0.0 | 79.98 Neigh | 0.034114 | 0.034114 | 0.034114 | 0.0 | 7.87 Comm | 0.013477 | 0.013477 | 0.013477 | 0.0 | 3.11 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.11 Other | | 0.03859 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063824 -329.73787 -329.73787 -190.84874 57.00425 -12.061042 -617.48942 -329.73787 0 1063900 -329.74031 -329.74031 6.5402196 9.3868085 5.6510143 4.582836 -329.74031 0 1064000 -329.74035 -329.74035 2.2553009 4.6845839 2.9262329 -0.84491409 -329.74035 0 1064100 -329.74035 -329.74035 0.066810421 0.012315137 0.069031812 0.11908431 -329.74035 0 1064200 -329.74035 -329.74035 -0.012414085 -0.015344837 -0.0022892972 -0.019608119 -329.74035 0 1064278 -329.74035 -329.74035 -0.0013078757 0.0037820996 -0.00072674323 -0.0069789834 -329.74035 0 Loop time of 0.451587 on 1 procs for 454 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737866908 -329.74034899 -329.74034899 Force two-norm initial, final = 0.795635 9.93232e-06 Force max component initial, final = 0.766955 8.66903e-06 Final line search alpha, max atom move = 1 8.66903e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36913 | 0.36913 | 0.36913 | 0.0 | 81.74 Neigh | 0.034231 | 0.034231 | 0.034231 | 0.0 | 7.58 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.10 Other | | 0.03488 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064278 -329.79232 -329.79232 -245.92476 50.485874 -24.835364 -763.42478 -329.79232 0 1064300 -329.79592 -329.79592 -33.082928 -41.762729 -22.106072 -35.379983 -329.79592 0 1064400 -329.79619 -329.79619 -8.1975696 -11.370267 -7.7533216 -5.4691204 -329.79619 0 1064500 -329.7962 -329.7962 0.66305366 0.099858145 1.2002982 0.68900463 -329.7962 0 1064600 -329.7962 -329.7962 0.11073197 0.2355095 0.31341731 -0.21673089 -329.7962 0 1064700 -329.7962 -329.7962 0.0046019504 0.0042099408 -0.0058596747 0.015455585 -329.7962 0 1064800 -329.7962 -329.7962 0.0030313899 0.0018813753 0.00058900642 0.006623788 -329.7962 0 1064900 -329.7962 -329.7962 0.011282918 0.010544437 0.0089934346 0.014310883 -329.7962 0 1065000 -329.7962 -329.7962 0.00075113474 0.0018098744 -0.000327662 0.00077119186 -329.7962 0 1065100 -329.7962 -329.7962 -1.5834829e-07 -5.2404772e-07 1.7546271e-07 -1.2645987e-07 -329.7962 0 1065144 -329.7962 -329.7962 -4.0828072e-09 -4.3510253e-09 -3.4165281e-09 -4.4808681e-09 -329.7962 0 Loop time of 1.32722 on 1 procs for 866 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792318572 -329.796198065 -329.796198065 Force two-norm initial, final = 0.981684 1.11791e-11 Force max component initial, final = 0.948043 5.56505e-12 Final line search alpha, max atom move = 1 5.56505e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 81.40 Neigh | 0.057727 | 0.057727 | 0.057727 | 0.0 | 4.35 Comm | 0.05757 | 0.05757 | 0.05757 | 0.0 | 4.34 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.1306 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065144 -329.85748 -329.85748 -304.9457 28.947426 -38.830897 -904.95364 -329.85748 0 1065200 -329.86294 -329.86294 3.279973 -1.2789254 13.661843 -2.5429988 -329.86294 0 1065300 -329.86307 -329.86307 -1.0865623 -0.1927411 -2.1954181 -0.87152774 -329.86307 0 1065400 -329.86307 -329.86307 -0.69516693 -0.84130386 0.2059273 -1.4501242 -329.86307 0 1065500 -329.86307 -329.86307 1.2118928 1.685241 0.68944455 1.260993 -329.86307 0 1065600 -329.86307 -329.86307 0.037569788 0.044127262 0.031115129 0.037466974 -329.86307 0 1065700 -329.86307 -329.86307 0.0014780708 0.0061447191 -0.0011136263 -0.00059688051 -329.86307 0 1065800 -329.86307 -329.86307 1.713429e-05 -5.926024e-05 -4.7244498e-05 0.00015790761 -329.86307 0 1065900 -329.86307 -329.86307 -1.3759405e-08 -4.4708007e-09 -2.6141783e-08 -1.0665631e-08 -329.86307 0 1065904 -329.86307 -329.86307 6.5152979e-08 7.2896429e-08 6.1688986e-08 6.087352e-08 -329.86307 0 Loop time of 0.912129 on 1 procs for 760 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85748404 -329.863070734 -329.863070734 Force two-norm initial, final = 1.16199 1.7869e-10 Force max component initial, final = 1.12353 9.04642e-11 Final line search alpha, max atom move = 1 9.04642e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79244 | 0.79244 | 0.79244 | 0.0 | 86.88 Neigh | 0.032004 | 0.032004 | 0.032004 | 0.0 | 3.51 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.06769 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065904 -329.93377 -329.93377 -354.43635 8.0324229 -47.616606 -1023.7249 -329.93377 0 1066000 -329.94113 -329.94113 -10.350865 -6.804755 -19.366619 -4.8812203 -329.94113 0 1066100 -329.94114 -329.94114 2.4816147 4.5605323 1.6353309 1.248981 -329.94114 0 1066200 -329.94114 -329.94114 -0.23049767 -0.30912237 1.1122886 -1.4946593 -329.94114 0 1066300 -329.94114 -329.94114 -0.0069002069 0.0088922074 -0.0132394 -0.016353428 -329.94114 0 1066400 -329.94114 -329.94114 0.0012154363 -0.00039974985 0.001847157 0.0021989018 -329.94114 0 1066500 -329.94114 -329.94114 7.4763063e-05 9.9471192e-05 8.4467091e-05 4.0350907e-05 -329.94114 0 1066600 -329.94114 -329.94114 -5.2103147e-08 9.6921291e-08 3.7637091e-06 -4.0169398e-06 -329.94114 0 1066602 -329.94114 -329.94114 -4.2046113e-05 -8.0287303e-05 -3.5772303e-05 -1.0078733e-05 -329.94114 0 Loop time of 0.924512 on 1 procs for 698 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 = -329.933768402 -329.941141392 -329.941141392 Force two-norm initial, final = 1.31447 1.10179e-07 Force max component initial, final = 1.27062 9.96002e-08 Final line search alpha, max atom move = 1 9.96002e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71285 | 0.71285 | 0.71285 | 0.0 | 77.11 Neigh | 0.1117 | 0.1117 | 0.1117 | 0.0 | 12.08 Comm | 0.018339 | 0.018339 | 0.018339 | 0.0 | 1.98 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.08072 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066602 -330.02014 -330.02014 -382.78011 -2.9532687 -46.015275 -1099.3718 -330.02014 0 1066700 -330.02899 -330.02899 1.3542971 4.6031719 25.072138 -25.612418 -330.02899 0 1066800 -330.02901 -330.02901 1.6637796 4.0287873 1.568957 -0.60640543 -330.02901 0 1066900 -330.02901 -330.02901 1.1137327 -0.66478756 2.2411492 1.7648364 -330.02901 0 1067000 -330.02901 -330.02901 0.56217219 1.0627373 0.85575458 -0.23197531 -330.02901 0 1067100 -330.02901 -330.02901 0.0350722 0.028181287 0.038069042 0.03896627 -330.02901 0 1067200 -330.02901 -330.02901 0.0076040075 0.0036054693 0.0067635236 0.012443029 -330.02901 0 1067300 -330.02901 -330.02901 0.0022001939 0.00081465393 0.0011320778 0.00465385 -330.02901 0 1067400 -330.02901 -330.02901 -1.1889394e-05 1.2550611e-05 4.22227e-05 -9.0441492e-05 -330.02901 0 1067500 -330.02901 -330.02901 -5.0584192e-09 -1.8222285e-09 -3.1568659e-09 -1.0196163e-08 -330.02901 0 1067536 -330.02901 -330.02901 -9.0896596e-10 2.7428029e-09 -1.581068e-09 -3.8886329e-09 -330.02901 0 Loop time of 0.757455 on 1 procs for 934 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 = -330.020137988 -330.029012303 -330.029012303 Force two-norm initial, final = 1.41277 6.81982e-12 Force max component initial, final = 1.36405 4.82568e-12 Final line search alpha, max atom move = 1 4.82568e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 82.96 Neigh | 0.03676 | 0.03676 | 0.03676 | 0.0 | 4.85 Comm | 0.023057 | 0.023057 | 0.023057 | 0.0 | 3.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.12 Other | | 0.06815 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067536 -330.11332 -330.11332 -392.68494 -16.277602 -36.059474 -1125.7178 -330.11332 0 1067600 -330.12305 -330.12305 -13.525673 -37.383238 -3.1619294 -0.031851281 -330.12305 0 1067700 -330.12317 -330.12317 -0.99302837 -1.1260743 -2.5000682 0.64705739 -330.12317 0 1067800 -330.12317 -330.12317 -0.87335663 0.32981869 -1.0345478 -1.9153408 -330.12317 0 1067900 -330.12317 -330.12317 -0.27290512 -0.11251633 -0.58785173 -0.1183473 -330.12317 0 1068000 -330.12317 -330.12317 0.0040468399 -0.025681488 -0.022751545 0.060573553 -330.12317 0 1068040 -330.12317 -330.12317 0.00038531658 0.0083031126 -0.0080797528 0.00093258998 -330.12317 0 Loop time of 0.522858 on 1 procs for 504 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 = -330.113318012 -330.123170784 -330.123170784 Force two-norm initial, final = 1.44866 3.06962e-05 Force max component initial, final = 1.39624 1.02925e-05 Final line search alpha, max atom move = 1 1.02925e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39883 | 0.39883 | 0.39883 | 0.0 | 76.28 Neigh | 0.072466 | 0.072466 | 0.072466 | 0.0 | 13.86 Comm | 0.0138 | 0.0138 | 0.0138 | 0.0 | 2.64 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.03715 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068040 -330.20828 -330.20828 -391.24839 -47.301348 -21.505446 -1104.9384 -330.20828 0 1068100 -330.21818 -330.21818 15.771493 7.3330778 20.639249 19.342153 -330.21818 0 1068200 -330.21844 -330.21844 -3.6655201 -4.5017387 -2.7173366 -3.7774849 -330.21844 0 1068300 -330.21844 -330.21844 0.49965148 1.4367859 -0.069636567 0.13180514 -330.21844 0 1068400 -330.21845 -330.21845 -0.0093782934 -0.052039951 0.13588309 -0.11197802 -330.21845 0 1068500 -330.21845 -330.21845 0.28297426 0.34592045 0.19451519 0.30848712 -330.21845 0 1068600 -330.21845 -330.21845 -0.0025396431 0.0010996554 -0.013794941 0.0050763567 -330.21845 0 1068700 -330.21845 -330.21845 -3.7818527e-05 3.2912649e-05 -3.4061627e-05 -0.0001123066 -330.21845 0 1068748 -330.21845 -330.21845 -6.71349e-08 -1.1254489e-05 2.0737133e-05 -9.6840494e-06 -330.21845 0 Loop time of 0.666461 on 1 procs for 708 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208275144 -330.218445364 -330.218445364 Force two-norm initial, final = 1.42511 4.40662e-08 Force max component initial, final = 1.37 2.5703e-08 Final line search alpha, max atom move = 1 2.5703e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54721 | 0.54721 | 0.54721 | 0.0 | 82.11 Neigh | 0.039818 | 0.039818 | 0.039818 | 0.0 | 5.97 Comm | 0.028787 | 0.028787 | 0.028787 | 0.0 | 4.32 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.10 Other | | 0.04987 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068748 -330.29877 -330.29877 -372.18241 -90.139575 1.1634566 -1027.5711 -330.29877 0 1068800 -330.3081 -330.3081 -43.999701 -59.144191 69.855919 -142.71083 -330.3081 0 1068900 -330.30829 -330.30829 -0.67448863 -1.3081406 -1.223966 0.50864074 -330.30829 0 1069000 -330.3083 -330.3083 0.89883675 0.21789155 1.513967 0.96465174 -330.3083 0 1069100 -330.3083 -330.3083 0.030540054 -0.10679124 0.17804158 0.020369828 -330.3083 0 1069200 -330.3083 -330.3083 -0.000384965 -0.0084270194 0.029399979 -0.022127855 -330.3083 0 1069300 -330.3083 -330.3083 0.0001363696 -8.1656288e-05 0.00052168695 -3.0921863e-05 -330.3083 0 1069385 -330.3083 -330.3083 -1.5166295e-05 -5.5309225e-06 -2.1399293e-05 -1.856867e-05 -330.3083 0 Loop time of 0.651673 on 1 procs for 637 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 = -330.298766738 -330.308296124 -330.308296124 Force two-norm initial, final = 1.33081 4.85803e-08 Force max component initial, final = 1.27365 2.65142e-08 Final line search alpha, max atom move = 1 2.65142e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54364 | 0.54364 | 0.54364 | 0.0 | 83.42 Neigh | 0.030827 | 0.030827 | 0.030827 | 0.0 | 4.73 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 2.46 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.09 Other | | 0.06046 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069385 -330.37721 -330.37721 -320.22988 -128.17374 36.516264 -869.03215 -330.37721 0 1069400 -330.38392 -330.38392 25.8861 -2.018626 1.9004963 77.776429 -330.38392 0 1069500 -330.38471 -330.38471 2.2549934 0.33521155 -10.606121 17.03589 -330.38471 0 1069600 -330.38476 -330.38476 0.84191251 1.7013265 -0.21731837 1.0417294 -330.38476 0 1069700 -330.38476 -330.38476 1.5270892 1.468928 0.98206935 2.1302702 -330.38476 0 1069800 -330.38477 -330.38477 -0.14376839 -0.01754634 -0.16607346 -0.24768535 -330.38477 0 1069900 -330.38477 -330.38477 9.9336117e-05 -0.0016536479 0.00018735606 0.0017643002 -330.38477 0 1070000 -330.38477 -330.38477 1.6099243e-05 3.9527843e-05 5.3245435e-05 -4.447555e-05 -330.38477 0 1070100 -330.38477 -330.38477 3.8076948e-07 4.5773963e-07 3.5506141e-06 -2.8660453e-06 -330.38477 0 1070154 -330.38477 -330.38477 3.2572184e-09 1.60994e-07 -1.646255e-07 1.3403157e-08 -330.38477 0 Loop time of 1.27996 on 1 procs for 769 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.377205739 -330.384767526 -330.384767526 Force two-norm initial, final = 1.13526 5.49876e-10 Force max component initial, final = 1.0768 2.03905e-10 Final line search alpha, max atom move = 1 2.03905e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99605 | 0.99605 | 0.99605 | 0.0 | 77.82 Neigh | 0.14557 | 0.14557 | 0.14557 | 0.0 | 11.37 Comm | 0.036878 | 0.036878 | 0.036878 | 0.0 | 2.88 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.1006 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070154 -330.43542 -330.43542 -222.02663 -146.31523 80.748206 -600.51287 -330.43542 0 1070200 -330.43946 -330.43946 -19.542626 -13.491319 -14.991962 -30.144597 -330.43946 0 1070300 -330.43964 -330.43964 -4.6136776 -0.22047672 -5.1807675 -8.4397885 -330.43964 0 1070400 -330.43964 -330.43964 -0.19900736 -1.7167064 1.8435328 -0.72384845 -330.43964 0 1070500 -330.43964 -330.43964 0.81764665 0.22658936 1.1689492 1.0574014 -330.43964 0 1070600 -330.43964 -330.43964 0.035656611 0.09678773 0.011113995 -0.00093189127 -330.43964 0 1070700 -330.43964 -330.43964 0.0061625698 0.023106752 0.010114564 -0.014733607 -330.43964 0 1070782 -330.43964 -330.43964 0.0083968008 -0.012441899 0.01920922 0.018423082 -330.43964 0 Loop time of 0.856662 on 1 procs for 628 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.435415148 -330.439639008 -330.439639008 Force two-norm initial, final = 0.804876 9.05882e-05 Force max component initial, final = 0.743881 2.37859e-05 Final line search alpha, max atom move = 1 2.37859e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71477 | 0.71477 | 0.71477 | 0.0 | 83.44 Neigh | 0.070968 | 0.070968 | 0.070968 | 0.0 | 8.28 Comm | 0.028055 | 0.028055 | 0.028055 | 0.0 | 3.27 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.07 Other | | 0.0422 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070782 -330.46741 -330.46741 -89.142128 -140.00481 125.55888 -252.98045 -330.46741 0 1070800 -330.4682 -330.4682 -24.783897 -101.5297 7.4333642 19.744643 -330.4682 0 1070900 -330.46835 -330.46835 -14.153285 -34.166114 -21.421834 13.128092 -330.46835 0 1071000 -330.46836 -330.46836 0.059196166 -1.6542159 1.1628996 0.66890472 -330.46836 0 1071100 -330.46836 -330.46836 0.34352397 -1.390994 1.2044427 1.2171232 -330.46836 0 1071200 -330.46836 -330.46836 -0.048653985 -0.057617642 -0.034502076 -0.053842238 -330.46836 0 1071300 -330.46836 -330.46836 0.00028043097 -0.0065488739 0.011125965 -0.0037357987 -330.46836 0 1071335 -330.46836 -330.46836 0.0038598943 0.0044900714 0.0033725984 0.0037170133 -330.46836 0 Loop time of 0.456964 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.467406095 -330.46836028 -330.46836028 Force two-norm initial, final = 0.404055 8.36443e-06 Force max component initial, final = 0.313312 5.56098e-06 Final line search alpha, max atom move = 1 5.56098e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36093 | 0.36093 | 0.36093 | 0.0 | 78.98 Neigh | 0.040694 | 0.040694 | 0.040694 | 0.0 | 8.91 Comm | 0.015067 | 0.015067 | 0.015067 | 0.0 | 3.30 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.11 Other | | 0.03968 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071335 -330.47189 -330.47189 44.356753 -139.26814 179.32004 93.01836 -330.47189 0 1071400 -330.47208 -330.47208 -0.77462033 -1.0028488 -1.6813021 0.36028986 -330.47208 0 1071500 -330.47209 -330.47209 0.52687209 0.67963695 1.0278763 -0.12689698 -330.47209 0 1071600 -330.47209 -330.47209 -0.0048281924 -0.047172669 -0.00028499831 0.03297309 -330.47209 0 1071700 -330.47209 -330.47209 -0.0014837663 -0.0013457986 -0.0013745427 -0.0017309574 -330.47209 0 1071800 -330.47209 -330.47209 9.9365025e-08 1.1755651e-07 9.8354506e-08 8.2184057e-08 -330.47209 0 1071900 -330.47209 -330.47209 4.3855616e-09 1.8402413e-08 -1.6209611e-09 -3.624767e-09 -330.47209 0 1071970 -330.47209 -330.47209 8.3941476e-09 -5.1437471e-09 1.3365858e-08 1.6960332e-08 -330.47209 0 Loop time of 0.465619 on 1 procs for 635 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471885519 -330.472086704 -330.472086704 Force two-norm initial, final = 0.307667 2.75791e-11 Force max component initial, final = 0.222065 2.10029e-11 Final line search alpha, max atom move = 1 2.10029e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3984 | 0.3984 | 0.3984 | 0.0 | 85.56 Neigh | 0.0089502 | 0.0089502 | 0.0089502 | 0.0 | 1.92 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 2.99 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.12 Other | | 0.04368 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071970 -330.45242 -330.45242 151.5862 -154.81788 226.62679 382.9497 -330.45242 0 1072000 -330.45369 -330.45369 -11.442116 -23.933789 14.332362 -24.724922 -330.45369 0 1072100 -330.45375 -330.45375 -0.32901784 -1.3512688 1.3166142 -0.9523989 -330.45375 0 1072200 -330.45375 -330.45375 -0.15802859 -0.051924014 -0.26536201 -0.15679974 -330.45375 0 1072300 -330.45375 -330.45375 -0.037460094 -0.073833433 0.012898847 -0.051445697 -330.45375 0 1072400 -330.45375 -330.45375 0.001623474 0.0015561616 0.00049571223 0.0028185482 -330.45375 0 1072500 -330.45375 -330.45375 -2.3914683e-06 -1.6567681e-05 -3.9369996e-05 4.8763272e-05 -330.45375 0 1072600 -330.45375 -330.45375 -7.2926309e-07 2.4398472e-06 -8.1320071e-06 3.5043706e-06 -330.45375 0 1072700 -330.45375 -330.45375 1.7488424e-07 -5.0593306e-08 1.6383902e-06 -1.0631441e-06 -330.45375 0 1072753 -330.45375 -330.45375 -3.2830339e-12 2.8789098e-08 -6.5528164e-08 3.6729217e-08 -330.45375 0 Loop time of 1.09277 on 1 procs for 783 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452419663 -330.453749445 -330.453749445 Force two-norm initial, final = 0.600821 1.00236e-10 Force max component initial, final = 0.474251 8.1143e-11 Final line search alpha, max atom move = 1 8.1143e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96388 | 0.96388 | 0.96388 | 0.0 | 88.20 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 1.55 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 1.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.07 Other | | 0.09091 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072753 -330.41694 -330.41694 200.24994 -172.17511 237.9791 534.94582 -330.41694 0 1072800 -330.41926 -330.41926 15.791543 12.063667 -21.279524 56.590485 -330.41926 0 1072900 -330.41931 -330.41931 -1.9397005 0.04111153 0.99078539 -6.8509985 -330.41931 0 1073000 -330.41931 -330.41931 -0.17624238 -1.4485811 -0.12463338 1.0444873 -330.41931 0 1073100 -330.41931 -330.41931 0.075359543 0.5185663 -0.07217817 -0.2203095 -330.41931 0 1073200 -330.41931 -330.41931 0.098425941 0.19799013 -0.1426446 0.23993229 -330.41931 0 1073300 -330.41931 -330.41931 0.035954225 0.041745583 0.025400724 0.040716369 -330.41931 0 1073400 -330.41931 -330.41931 0.084752704 0.013435905 0.15512938 0.085692829 -330.41931 0 1073500 -330.41931 -330.41931 -0.0025120193 -0.072187955 0.10545896 -0.040807058 -330.41931 0 1073542 -330.41931 -330.41931 -4.0173265e-05 -3.8496776e-05 0.00011088595 -0.00019290897 -330.41931 0 Loop time of 1.14875 on 1 procs for 789 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 = -330.416939502 -330.419308465 -330.419308465 Force two-norm initial, final = 0.781632 1.86474e-06 Force max component initial, final = 0.662556 6.04138e-07 Final line search alpha, max atom move = 1 6.04138e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94786 | 0.94786 | 0.94786 | 0.0 | 82.51 Neigh | 0.040846 | 0.040846 | 0.040846 | 0.0 | 3.56 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 1.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.08 Other | | 0.1371 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073542 -330.37295 -330.37295 212.3708 -177.06963 226.05988 588.12216 -330.37295 0 1073600 -330.37565 -330.37565 2.8965011 12.559115 -31.822483 27.952871 -330.37565 0 1073700 -330.37569 -330.37569 -0.5256929 -0.60788501 -1.1470241 0.1778304 -330.37569 0 1073800 -330.37569 -330.37569 -0.8329462 -1.7922094 -0.65124694 -0.055382278 -330.37569 0 1073900 -330.37569 -330.37569 -0.012790917 -0.91448774 -0.078873853 0.95498885 -330.37569 0 1074000 -330.37569 -330.37569 -0.024980739 -0.014638139 -0.028743323 -0.031560756 -330.37569 0 1074100 -330.37569 -330.37569 -6.2398218e-05 0.00060161946 -0.00029102887 -0.00049778524 -330.37569 0 1074116 -330.37569 -330.37569 -3.1174689e-05 -7.2075981e-05 4.3014173e-05 -6.4462258e-05 -330.37569 0 Loop time of 1.02869 on 1 procs for 574 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372953618 -330.375689032 -330.375689032 Force two-norm initial, final = 0.839476 2.21618e-07 Force max component initial, final = 0.728513 8.93208e-08 Final line search alpha, max atom move = 1 8.93208e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82817 | 0.82817 | 0.82817 | 0.0 | 80.51 Neigh | 0.051391 | 0.051391 | 0.051391 | 0.0 | 5.00 Comm | 0.031999 | 0.031999 | 0.031999 | 0.0 | 3.11 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.1164 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074116 -330.32646 -330.32646 204.78087 -162.64843 201.32885 575.6622 -330.32646 0 1074200 -330.32899 -330.32899 3.4174386 4.2989927 2.7450391 3.2082841 -330.32899 0 1074300 -330.329 -330.329 -0.71625214 -0.95941899 -0.26571795 -0.92361948 -330.329 0 1074400 -330.329 -330.329 0.041892571 -0.026177129 -0.52189178 0.67374662 -330.329 0 1074500 -330.329 -330.329 0.1077481 0.14227001 0.068330195 0.1126441 -330.329 0 1074600 -330.329 -330.329 0.0073258482 0.003343825 0.0087536638 0.0098800558 -330.329 0 1074700 -330.329 -330.329 1.4096109e-05 5.0946414e-05 -0.00015579383 0.00014713574 -330.329 0 1074800 -330.329 -330.329 1.8327167e-06 2.3836851e-06 -7.9546999e-07 3.909935e-06 -330.329 0 1074881 -330.329 -330.329 -1.0723974e-08 -8.4421162e-09 -1.6225484e-08 -7.5043223e-09 -330.329 0 Loop time of 0.902009 on 1 procs for 765 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326457085 -330.329000989 -330.329000989 Force two-norm initial, final = 0.810176 4.92228e-11 Force max component initial, final = 0.713178 2.01019e-11 Final line search alpha, max atom move = 1 2.01019e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74596 | 0.74596 | 0.74596 | 0.0 | 82.70 Neigh | 0.038952 | 0.038952 | 0.038952 | 0.0 | 4.32 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 2.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.09 Other | | 0.09727 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074881 -330.2822 -330.2822 187.76615 -125.19889 170.23085 518.2665 -330.2822 0 1074900 -330.28407 -330.28407 4.647653 8.4997972 2.6860125 2.7571492 -330.28407 0 1075000 -330.28422 -330.28422 -0.281975 -2.0837955 2.3826377 -1.1447673 -330.28422 0 1075100 -330.28423 -330.28423 -0.052376497 0.026397597 0.012745185 -0.19627227 -330.28423 0 1075200 -330.28423 -330.28423 0.00086581072 -0.060992896 0.064381064 -0.00079073614 -330.28423 0 1075300 -330.28423 -330.28423 3.8311276e-05 -0.00072997807 -0.0011700569 0.0020149688 -330.28423 0 1075400 -330.28423 -330.28423 -1.5575667e-06 -8.9000846e-08 3.2506355e-07 -4.9087627e-06 -330.28423 0 1075500 -330.28423 -330.28423 1.2400006e-08 -2.8093742e-09 5.6316175e-08 -1.6306785e-08 -330.28423 0 1075571 -330.28423 -330.28423 -3.7949851e-09 4.8551454e-09 1.3106023e-09 -1.7550703e-08 -330.28423 0 Loop time of 0.686125 on 1 procs for 690 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282201633 -330.284228884 -330.284228884 Force two-norm initial, final = 0.719073 2.29196e-11 Force max component initial, final = 0.642158 2.17437e-11 Final line search alpha, max atom move = 1 2.17437e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56186 | 0.56186 | 0.56186 | 0.0 | 81.89 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 2.93 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 4.42 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.07297 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 1075571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075571 -330.24395 -330.24395 165.33791 -69.55936 135.56796 430.00513 -330.24395 0 1075600 -330.24529 -330.24529 -38.850509 -31.413647 -39.269595 -45.868283 -330.24529 0 1075700 -330.24535 -330.24535 0.27969089 -1.6667586 0.099203344 2.4066279 -330.24535 0 1075800 -330.24535 -330.24535 -0.2241336 0.24282617 -0.3884231 -0.52680386 -330.24535 0 1075900 -330.24535 -330.24535 -0.17613964 -0.40627825 -0.15871657 0.036575901 -330.24535 0 1076000 -330.24535 -330.24535 -0.10129506 -0.10098564 -0.14342073 -0.059478822 -330.24535 0 1076100 -330.24535 -330.24535 0.00046790872 0.00032309262 0.0015574642 -0.00047683071 -330.24535 0 1076200 -330.24535 -330.24535 -1.310218e-06 -7.4675065e-06 -1.9789765e-06 5.5158291e-06 -330.24535 0 1076300 -330.24535 -330.24535 1.9952273e-06 1.6820929e-06 2.0611273e-06 2.2424618e-06 -330.24535 0 1076400 -330.24535 -330.24535 7.3642453e-08 8.7485947e-08 4.4485109e-08 8.8956302e-08 -330.24535 0 1076466 -330.24535 -330.24535 7.263893e-09 -1.1727211e-10 1.7595576e-09 2.0149393e-08 -330.24535 0 Loop time of 1.05558 on 1 procs for 895 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.243954746 -330.245345417 -330.245345417 Force two-norm initial, final = 0.586936 2.5802e-11 Force max component initial, final = 0.532866 2.49675e-11 Final line search alpha, max atom move = 1 2.49675e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91359 | 0.91359 | 0.91359 | 0.0 | 86.55 Neigh | 0.034081 | 0.034081 | 0.034081 | 0.0 | 3.23 Comm | 0.023686 | 0.023686 | 0.023686 | 0.0 | 2.24 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.10 Other | | 0.08298 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1076466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076466 -330.2145 -330.2145 133.14725 -16.26679 97.139307 318.56923 -330.2145 0 1076500 -330.21525 -330.21525 35.894238 29.963735 53.507265 24.211713 -330.21525 0 1076600 -330.21528 -330.21528 0.10526891 0.37925894 -0.13857889 0.075126682 -330.21528 0 1076700 -330.21528 -330.21528 0.12143925 0.014276308 -0.033527637 0.38356908 -330.21528 0 1076800 -330.21528 -330.21528 0.06352132 -0.066616163 0.056972923 0.2002072 -330.21528 0 1076900 -330.21528 -330.21528 -0.14044452 -0.15698038 -0.16301559 -0.10133759 -330.21528 0 1077000 -330.21528 -330.21528 -0.0030754121 -0.0028191725 -0.0049319729 -0.0014750907 -330.21528 0 1077100 -330.21528 -330.21528 -0.0034772252 -0.0044172755 -0.000515028 -0.0054993721 -330.21528 0 1077200 -330.21528 -330.21528 -3.0626057e-07 -1.7329304e-05 -1.6190398e-05 3.2600921e-05 -330.21528 0 1077281 -330.21528 -330.21528 -8.6159924e-09 -1.419385e-08 -7.0193057e-09 -4.6348214e-09 -330.21528 0 Loop time of 1.09521 on 1 procs for 815 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 = -330.214504548 -330.215279278 -330.215279278 Force two-norm initial, final = 0.429703 9.98932e-11 Force max component initial, final = 0.394821 2.01203e-11 Final line search alpha, max atom move = 1 2.01203e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95017 | 0.95017 | 0.95017 | 0.0 | 86.76 Neigh | 0.034358 | 0.034358 | 0.034358 | 0.0 | 3.14 Comm | 0.025339 | 0.025339 | 0.025339 | 0.0 | 2.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.08 Other | | 0.0843 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 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 : 1077281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077281 -330.19555 -330.19555 85.151638 11.419544 55.255163 188.78021 -330.19555 0 1077300 -330.19582 -330.19582 -35.534493 -18.088271 -57.536058 -30.979151 -330.19582 0 1077400 -330.19584 -330.19584 0.22148053 0.15305577 0.38581611 0.1255697 -330.19584 0 1077500 -330.19584 -330.19584 0.17668212 0.29475443 -0.05924655 0.29453847 -330.19584 0 1077600 -330.19584 -330.19584 0.0064702605 -0.018664271 0.037277619 0.00079743323 -330.19584 0 1077700 -330.19584 -330.19584 0.00054750143 0.00072693087 0.00031216269 0.00060341073 -330.19584 0 1077800 -330.19584 -330.19584 5.2154791e-08 3.9673101e-07 -1.3926123e-06 1.1523456e-06 -330.19584 0 1077865 -330.19584 -330.19584 5.2926733e-09 1.2871233e-08 1.6843969e-08 -1.3837182e-08 -330.19584 0 Loop time of 1.01077 on 1 procs for 584 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 = -330.195549248 -330.195837577 -330.195837577 Force two-norm initial, final = 0.254544 3.2883e-11 Force max component initial, final = 0.23399 2.08794e-11 Final line search alpha, max atom move = 1 2.08794e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86552 | 0.86552 | 0.86552 | 0.0 | 85.63 Neigh | 0.031894 | 0.031894 | 0.031894 | 0.0 | 3.16 Comm | 0.015652 | 0.015652 | 0.015652 | 0.0 | 1.55 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.07 Other | | 0.09692 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1077865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077865 -330.18783 -330.18783 20.713458 3.7659553 11.668265 46.706154 -330.18783 0 1077900 -330.18786 -330.18786 -0.22734644 -0.87330717 0.098487714 0.092780142 -330.18786 0 1078000 -330.18786 -330.18786 -0.049067874 0.03693837 -0.30906441 0.12492242 -330.18786 0 1078100 -330.18786 -330.18786 -0.038167898 -0.10827882 0.11005786 -0.11628273 -330.18786 0 1078200 -330.18786 -330.18786 -0.10575207 -0.23748281 0.21581006 -0.29558345 -330.18786 0 1078300 -330.18786 -330.18786 -0.0089279732 -0.013737656 -0.018291475 0.0052452107 -330.18786 0 1078400 -330.18786 -330.18786 -0.00068171238 -0.00017350737 0.00037480643 -0.0022464362 -330.18786 0 1078500 -330.18786 -330.18786 9.0776344e-06 1.5848998e-05 6.1924183e-06 5.1914871e-06 -330.18786 0 1078503 -330.18786 -330.18786 5.5795938e-05 8.4809241e-05 0.00012308104 -4.0502466e-05 -330.18786 0 Loop time of 0.675397 on 1 procs for 638 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.187828751 -330.187860886 -330.187860886 Force two-norm initial, final = 0.0645816 1.92882e-07 Force max component initial, final = 0.0578954 1.5257e-07 Final line search alpha, max atom move = 1 1.5257e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57904 | 0.57904 | 0.57904 | 0.0 | 85.73 Neigh | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.69 Comm | 0.029909 | 0.029909 | 0.029909 | 0.0 | 4.43 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.04749 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1078503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078503 -330.1915 -330.1915 -49.500257 -19.62672 -31.667886 -97.206166 -330.1915 0 1078600 -330.19157 -330.19157 -2.1135901 -5.5848284 -0.44065319 -0.31528862 -330.19157 0 1078700 -330.19157 -330.19157 0.27306356 0.75855991 0.11344226 -0.052811496 -330.19157 0 1078800 -330.19157 -330.19157 0.12620642 -0.24440954 -0.036119444 0.65914823 -330.19157 0 1078900 -330.19157 -330.19157 -0.038289471 -0.034136741 -0.038664828 -0.042066843 -330.19157 0 1079000 -330.19157 -330.19157 0.00031946132 0.0049709319 0.0019869073 -0.0059994552 -330.19157 0 1079100 -330.19157 -330.19157 0.00099124742 0.0072099865 0.00010363458 -0.0043398789 -330.19157 0 1079200 -330.19157 -330.19157 0.00013593741 0.00011828458 0.00016317657 0.00012635107 -330.19157 0 1079300 -330.19157 -330.19157 -1.0492122e-07 -8.701086e-08 -8.4631662e-08 -1.4312115e-07 -330.19157 0 1079301 -330.19157 -330.19157 1.1383315e-07 1.0839014e-07 1.3440125e-07 9.8708066e-08 -330.19157 0 Loop time of 0.752332 on 1 procs for 798 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 = -330.191498524 -330.191574798 -330.191574798 Force two-norm initial, final = 0.133773 3.38435e-10 Force max component initial, final = 0.120495 1.66594e-10 Final line search alpha, max atom move = 1 1.66594e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64261 | 0.64261 | 0.64261 | 0.0 | 85.42 Neigh | 0.007983 | 0.007983 | 0.007983 | 0.0 | 1.06 Comm | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.41 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.08278 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1079301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079301 -330.20638 -330.20638 -108.49089 -21.909206 -72.861786 -230.70169 -330.20638 0 1079400 -330.20678 -330.20678 -2.1885487 -1.1221244 -3.0883611 -2.3551607 -330.20678 0 1079500 -330.20678 -330.20678 -0.56429781 -0.50199576 0.08392366 -1.2748213 -330.20678 0 1079600 -330.20678 -330.20678 0.38180252 0.47407651 1.1768442 -0.50551315 -330.20678 0 1079700 -330.20678 -330.20678 0.18630907 0.20162467 0.23665244 0.12065012 -330.20678 0 1079800 -330.20678 -330.20678 1.9598559e-05 3.2668235e-05 -2.2399102e-05 4.8526544e-05 -330.20678 0 1079900 -330.20678 -330.20678 3.4490418e-06 3.0253659e-06 3.2932553e-06 4.028504e-06 -330.20678 0 1079974 -330.20678 -330.20678 1.4428584e-07 2.3565928e-06 7.1230701e-07 -2.6360423e-06 -330.20678 0 Loop time of 0.915333 on 1 procs for 673 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206376066 -330.206780562 -330.206780562 Force two-norm initial, final = 0.311891 4.66591e-09 Force max component initial, final = 0.285963 3.26749e-09 Final line search alpha, max atom move = 1 3.26749e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78015 | 0.78015 | 0.78015 | 0.0 | 85.23 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 2.89 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 4.25 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.08 Other | | 0.06893 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 58 Dangerous builds = 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 : 1079974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079974 -330.23172 -330.23172 -149.9734 8.6134816 -110.53331 -348.00039 -330.23172 0 1080000 -330.23257 -330.23257 -5.721333 -20.816912 12.152903 -8.4999897 -330.23257 0 1080100 -330.23265 -330.23265 -2.1009038 -1.2380461 -1.6482498 -3.4164155 -330.23265 0 1080200 -330.23266 -330.23266 -0.38599731 -1.0126115 -0.43835412 0.29297368 -330.23266 0 1080300 -330.23266 -330.23266 -0.26294968 0.13816152 -0.220384 -0.70662655 -330.23266 0 1080400 -330.23266 -330.23266 0.001363171 0.048123276 -0.0018689708 -0.042164792 -330.23266 0 1080500 -330.23266 -330.23266 0.05951898 0.021449061 0.06635444 0.09075344 -330.23266 0 1080600 -330.23266 -330.23266 -0.0019636099 -0.001905398 -0.0036534582 -0.00033197347 -330.23266 0 1080700 -330.23266 -330.23266 8.1403505e-07 7.3350089e-07 6.6787412e-07 1.0407301e-06 -330.23266 0 1080753 -330.23266 -330.23266 6.1331112e-08 1.1603433e-07 8.6208932e-08 -1.8249928e-08 -330.23266 0 Loop time of 0.957846 on 1 procs for 779 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.23172141 -330.232656132 -330.232656132 Force two-norm initial, final = 0.468956 3.22513e-10 Force max component initial, final = 0.43132 1.43791e-10 Final line search alpha, max atom move = 0.5 7.18956e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7622 | 0.7622 | 0.7622 | 0.0 | 79.57 Neigh | 0.091503 | 0.091503 | 0.091503 | 0.0 | 9.55 Comm | 0.0213 | 0.0213 | 0.0213 | 0.0 | 2.22 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.09 Other | | 0.08179 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080753 -330.26591 -330.26591 -177.69338 58.759521 -143.80595 -448.03372 -330.26591 0 1080800 -330.26745 -330.26745 1.1853804 -0.2227726 -3.5458862 7.3247999 -330.26745 0 1080900 -330.26749 -330.26749 -11.465423 -9.3022295 -10.038621 -15.055417 -330.26749 0 1081000 -330.26749 -330.26749 0.16791848 1.6654324 -1.078466 -0.083210984 -330.26749 0 1081100 -330.26749 -330.26749 -0.13306763 -0.24800554 0.4261823 -0.57737965 -330.26749 0 1081200 -330.26749 -330.26749 0.0025514057 -0.010313187 0.039137364 -0.02116996 -330.26749 0 1081300 -330.26749 -330.26749 0.00044514697 0.00044565304 0.00041812198 0.0004716659 -330.26749 0 1081400 -330.26749 -330.26749 -6.7254226e-06 -1.0272755e-05 -9.2526272e-06 -6.5088567e-07 -330.26749 0 1081500 -330.26749 -330.26749 -4.6087746e-09 6.4859321e-08 8.6272449e-08 -1.6495809e-07 -330.26749 0 1081586 -330.26749 -330.26749 3.4506035e-09 4.3026946e-09 4.3523217e-09 1.6967941e-09 -330.26749 0 Loop time of 1.22065 on 1 procs for 833 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265912494 -330.267492203 -330.267492203 Force two-norm initial, final = 0.608224 1.01034e-11 Force max component initial, final = 0.555235 5.39313e-12 Final line search alpha, max atom move = 1 5.39313e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9816 | 0.9816 | 0.9816 | 0.0 | 80.42 Neigh | 0.027073 | 0.027073 | 0.027073 | 0.0 | 2.22 Comm | 0.069049 | 0.069049 | 0.069049 | 0.0 | 5.66 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.07 Other | | 0.1419 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 64 Dangerous builds = 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 : 1081586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081586 -330.30639 -330.30639 -198.55519 106.15385 -173.44873 -528.37067 -330.30639 0 1081600 -330.30832 -330.30832 -9.0936166 -27.735358 -7.1611821 7.6156905 -330.30832 0 1081700 -330.30863 -330.30863 2.4746314 -7.252384 8.2490879 6.4271902 -330.30863 0 1081800 -330.30863 -330.30863 -0.10274641 1.0567758 -1.7043043 0.33928922 -330.30863 0 1081900 -330.30863 -330.30863 -0.013365793 -0.025048083 -0.0058506598 -0.0091986364 -330.30863 0 1082000 -330.30863 -330.30863 0.00065897028 0.0019432561 0.002587278 -0.0025536233 -330.30863 0 1082100 -330.30863 -330.30863 7.8522094e-06 -5.7824546e-05 -3.7626904e-06 8.5143864e-05 -330.30863 0 1082200 -330.30863 -330.30863 -7.3803054e-07 6.4459948e-07 -3.9085427e-06 1.0498515e-06 -330.30863 0 1082283 -330.30863 -330.30863 -1.4508349e-08 -8.5450817e-09 -1.0893577e-08 -2.4086388e-08 -330.30863 0 Loop time of 0.909487 on 1 procs for 697 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306386763 -330.308631912 -330.308631912 Force two-norm initial, final = 0.725063 4.02242e-11 Force max component initial, final = 0.6547 2.98491e-11 Final line search alpha, max atom move = 1 2.98491e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66781 | 0.66781 | 0.66781 | 0.0 | 73.43 Neigh | 0.062518 | 0.062518 | 0.062518 | 0.0 | 6.87 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 3.79 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.08 Other | | 0.1438 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082283 -330.34971 -330.34971 -213.67684 136.76307 -200.01992 -577.77366 -330.34971 0 1082300 -330.35211 -330.35211 -7.3298977 -9.758463 -21.316209 9.0849784 -330.35211 0 1082400 -330.35247 -330.35247 -14.080891 -16.523776 -10.616639 -15.102258 -330.35247 0 1082500 -330.35247 -330.35247 -0.10106483 -0.51819127 -0.058501827 0.27349861 -330.35247 0 1082600 -330.35247 -330.35247 -0.043639146 0.39089832 -0.40506494 -0.11675082 -330.35247 0 1082700 -330.35247 -330.35247 0.2699468 0.2712225 0.40579905 0.13281885 -330.35247 0 1082800 -330.35247 -330.35247 0.01995678 0.034423318 -0.0042566616 0.029703684 -330.35247 0 1082900 -330.35247 -330.35247 0.063608775 0.10517143 0.037844014 0.047810885 -330.35247 0 1083000 -330.35247 -330.35247 -0.0010389508 -0.058152445 -0.024395913 0.079431506 -330.35247 0 1083100 -330.35247 -330.35247 -2.6058117e-05 -4.6938974e-05 -1.7891744e-05 -1.3343632e-05 -330.35247 0 1083200 -330.35247 -330.35247 -4.3392038e-07 1.3821309e-05 -3.5968292e-07 -1.4763387e-05 -330.35247 0 1083300 -330.35247 -330.35247 1.6453317e-08 6.9227785e-08 -5.0344916e-08 3.0477083e-08 -330.35247 0 1083329 -330.35247 -330.35247 -2.0093801e-08 -1.6163277e-08 3.2898829e-08 -7.7016956e-08 -330.35247 0 Loop time of 1.18944 on 1 procs for 1046 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349706346 -330.35247327 -330.35247327 Force two-norm initial, final = 0.801371 1.06457e-10 Force max component initial, final = 0.7158 9.54315e-11 Final line search alpha, max atom move = 1 9.54315e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0009 | 1.0009 | 1.0009 | 0.0 | 84.15 Neigh | 0.02924 | 0.02924 | 0.02924 | 0.0 | 2.46 Comm | 0.03345 | 0.03345 | 0.03345 | 0.0 | 2.81 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.09 Other | | 0.1245 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083329 -330.39127 -330.39127 -214.29648 152.37907 -220.86646 -574.40205 -330.39127 0 1083400 -330.39408 -330.39408 -19.199849 -14.230884 -35.141269 -8.2273949 -330.39408 0 1083500 -330.39415 -330.39415 -2.0837086 -5.4602541 -0.23026457 -0.56060702 -330.39415 0 1083600 -330.39415 -330.39415 -1.200757 1.2870795 -3.1535199 -1.7358305 -330.39415 0 1083700 -330.39415 -330.39415 -0.20591276 -0.32794455 0.60781236 -0.8976061 -330.39415 0 1083800 -330.39415 -330.39415 0.01652806 -0.041004383 0.12034695 -0.029758388 -330.39415 0 1083900 -330.39415 -330.39415 -0.00069006748 0.0017768161 -0.003288862 -0.00055815653 -330.39415 0 1084000 -330.39415 -330.39415 7.8853905e-06 7.5684054e-06 7.7387327e-06 8.3490333e-06 -330.39415 0 1084100 -330.39415 -330.39415 -1.9849903e-07 -1.6827221e-07 -2.2844916e-07 -1.9877573e-07 -330.39415 0 1084200 -330.39415 -330.39415 -2.2432024e-09 -3.0532889e-09 -6.5759292e-09 2.8996109e-09 -330.39415 0 1084214 -330.39415 -330.39415 -1.3753934e-09 1.4270536e-09 1.6049948e-10 -5.7137333e-09 -330.39415 0 Loop time of 1.12422 on 1 procs for 885 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391273582 -330.394148888 -330.394148888 Force two-norm initial, final = 0.810134 9.68887e-12 Force max component initial, final = 0.711498 7.07873e-12 Final line search alpha, max atom move = 1 7.07873e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85469 | 0.85469 | 0.85469 | 0.0 | 76.03 Neigh | 0.11127 | 0.11127 | 0.11127 | 0.0 | 9.90 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 3.37 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.09 Other | | 0.1192 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084214 -330.42476 -330.42476 -187.52838 159.56095 -230.12086 -492.02522 -330.42476 0 1084300 -330.42705 -330.42705 -7.2107793 -5.3985202 -7.2382171 -8.9956006 -330.42705 0 1084400 -330.42707 -330.42707 0.62389801 0.64384483 0.72178238 0.50606683 -330.42707 0 1084500 -330.42707 -330.42707 -0.074738577 -0.048075116 -0.054545137 -0.12159548 -330.42707 0 1084600 -330.42707 -330.42707 0.00065876102 -0.0030302625 -0.0043271249 0.0093336705 -330.42707 0 1084700 -330.42707 -330.42707 9.6816333e-05 0.00010879425 6.664662e-05 0.00011500813 -330.42707 0 1084767 -330.42707 -330.42707 1.4914667e-06 7.4605557e-06 8.7533379e-07 -3.8614895e-06 -330.42707 0 Loop time of 0.759985 on 1 procs for 553 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424762136 -330.427071949 -330.427071949 Force two-norm initial, final = 0.72244 1.3812e-08 Force max component initial, final = 0.609352 9.23491e-09 Final line search alpha, max atom move = 1 9.23491e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61803 | 0.61803 | 0.61803 | 0.0 | 81.32 Neigh | 0.032088 | 0.032088 | 0.032088 | 0.0 | 4.22 Comm | 0.029235 | 0.029235 | 0.029235 | 0.0 | 3.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.012923 | 0.012923 | 0.012923 | 0.0 | 1.70 Other | | 0.0676 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084767 -330.44225 -330.44225 -119.74622 162.95872 -219.14657 -303.0508 -330.44225 0 1084800 -330.44323 -330.44323 -7.0351218 -0.81947736 -30.71165 10.425762 -330.44323 0 1084900 -330.44334 -330.44334 -3.6737282 -2.5721808 -4.6671664 -3.7818374 -330.44334 0 1085000 -330.44335 -330.44335 1.2210855 2.1814951 0.28648607 1.1952753 -330.44335 0 1085100 -330.44335 -330.44335 0.037961118 0.034151388 0.38561096 -0.30587899 -330.44335 0 1085200 -330.44335 -330.44335 0.28003368 0.86784898 0.18953096 -0.21727891 -330.44335 0 1085300 -330.44335 -330.44335 0.029566621 0.0056043125 0.04040961 0.042685942 -330.44335 0 1085400 -330.44335 -330.44335 0.17612902 0.12369241 0.38934011 0.015354546 -330.44335 0 1085441 -330.44335 -330.44335 -0.0042953888 -0.0031748182 -0.0056745823 -0.0040367658 -330.44335 0 Loop time of 1.21369 on 1 procs for 674 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.442253066 -330.443345578 -330.443345578 Force two-norm initial, final = 0.518044 2.34918e-05 Force max component initial, final = 0.375255 7.02741e-06 Final line search alpha, max atom move = 1 7.02741e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 84.41 Neigh | 0.061684 | 0.061684 | 0.061684 | 0.0 | 5.08 Comm | 0.033375 | 0.033375 | 0.033375 | 0.0 | 2.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.09313 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085441 -330.43614 -330.43614 6.6140192 175.17334 -180.54898 25.217698 -330.43614 0 1085500 -330.43634 -330.43634 1.9359474 4.2455264 2.998216 -1.4359003 -330.43634 0 1085600 -330.43635 -330.43635 -3.1189337 -3.1198178 -8.0694256 1.8324422 -330.43635 0 1085700 -330.43635 -330.43635 -0.81847891 -2.8955184 0.40969282 0.030388879 -330.43635 0 1085800 -330.43635 -330.43635 -0.037016069 -0.093756289 -0.015253078 -0.0020388399 -330.43635 0 1085900 -330.43635 -330.43635 0.05788315 0.031628242 0.079241385 0.062779822 -330.43635 0 1086000 -330.43635 -330.43635 1.4852036e-05 -0.00072331681 -0.00043885296 0.0012067259 -330.43635 0 1086100 -330.43635 -330.43635 1.4755843e-07 8.1100074e-06 -4.9790318e-06 -2.6883004e-06 -330.43635 0 1086166 -330.43635 -330.43635 1.3877703e-09 3.256799e-10 2.4562122e-09 1.3814187e-09 -330.43635 0 Loop time of 0.743049 on 1 procs for 725 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 = -330.436138723 -330.436349387 -330.436349387 Force two-norm initial, final = 0.31599 2.05604e-11 Force max component initial, final = 0.223542 5.21046e-12 Final line search alpha, max atom move = 1 5.21046e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 81.77 Neigh | 0.043219 | 0.043219 | 0.043219 | 0.0 | 5.82 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 4.56 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.11 Other | | 0.05736 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 1086166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086166 -330.40032 -330.40032 232.40416 244.70649 -128.48698 580.99297 -330.40032 0 1086200 -330.403 -330.403 45.288996 43.74888 38.993131 53.124976 -330.403 0 1086300 -330.40314 -330.40314 2.108539 2.6085966 2.3378203 1.3792 -330.40314 0 1086400 -330.40314 -330.40314 -1.1262652 -0.36589107 -1.0561047 -1.9567999 -330.40314 0 1086500 -330.40314 -330.40314 -1.0116712 -0.50941842 -2.2849932 -0.24060195 -330.40314 0 1086600 -330.40314 -330.40314 0.76695577 0.74815899 0.6405881 0.91212023 -330.40314 0 1086700 -330.40314 -330.40314 0.11555326 0.20300736 0.1093999 0.034252537 -330.40314 0 1086800 -330.40314 -330.40314 0.30490716 0.23105554 0.3289441 0.35472185 -330.40314 0 1086900 -330.40314 -330.40314 0.1719322 0.49025546 0.52688092 -0.50133978 -330.40314 0 1087000 -330.40314 -330.40314 0.030703872 0.18304226 0.11278882 -0.20371946 -330.40314 0 1087100 -330.40314 -330.40314 -0.0044210778 0.022163561 0.054043411 -0.089470205 -330.40314 0 1087200 -330.40314 -330.40314 -0.031488953 -0.05404023 -0.071405015 0.030978386 -330.40314 0 1087300 -330.40314 -330.40314 -0.00019191569 0.00034361575 -0.0042288976 0.0033095348 -330.40314 0 1087400 -330.40314 -330.40314 4.6622102e-08 8.3504217e-08 -1.3001264e-07 1.8637473e-07 -330.40314 0 1087421 -330.40314 -330.40314 1.0443969e-08 3.6369821e-09 9.745801e-09 1.7949124e-08 -330.40314 0 Loop time of 1.59297 on 1 procs for 1255 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 = -330.40032401 -330.403139136 -330.403139136 Force two-norm initial, final = 0.823032 1.16908e-10 Force max component initial, final = 0.719343 4.04484e-11 Final line search alpha, max atom move = 1 4.04484e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3557 | 1.3557 | 1.3557 | 0.0 | 85.11 Neigh | 0.048717 | 0.048717 | 0.048717 | 0.0 | 3.06 Comm | 0.030788 | 0.030788 | 0.030788 | 0.0 | 1.93 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.08 Other | | 0.1563 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087421 -330.33711 -330.33711 401.81963 255.50344 -79.688481 1029.6439 -330.33711 0 1087500 -330.34459 -330.34459 -33.042655 -15.495861 -24.155281 -59.476825 -330.34459 0 1087600 -330.34469 -330.34469 -0.038390609 -0.083526251 -0.17654112 0.14489555 -330.34469 0 1087700 -330.34469 -330.34469 -0.1081013 -0.22728258 -0.19181093 0.094789618 -330.34469 0 1087800 -330.34469 -330.34469 -0.0046925639 0.10712998 -0.040046464 -0.081161212 -330.34469 0 1087900 -330.34469 -330.34469 -0.045615915 -0.061170571 -0.024392729 -0.051284445 -330.34469 0 1088000 -330.34469 -330.34469 -0.00077282414 -0.0011095626 -0.0010337366 -0.00017517314 -330.34469 0 1088100 -330.34469 -330.34469 -1.5377675e-06 -4.4876082e-05 5.1278396e-05 -1.1015617e-05 -330.34469 0 1088200 -330.34469 -330.34469 4.2443574e-08 6.9603118e-08 5.8489831e-10 5.7142705e-08 -330.34469 0 1088256 -330.34469 -330.34469 -4.992003e-08 -3.2801993e-08 -9.3977905e-08 -2.2980191e-08 -330.34469 0 Loop time of 0.992396 on 1 procs for 835 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337112449 -330.344693893 -330.344693893 Force two-norm initial, final = 1.36595 1.27449e-10 Force max component initial, final = 1.27506 1.16433e-10 Final line search alpha, max atom move = 1 1.16433e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80335 | 0.80335 | 0.80335 | 0.0 | 80.95 Neigh | 0.049316 | 0.049316 | 0.049316 | 0.0 | 4.97 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 3.16 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.1073 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088256 -330.25685 -330.25685 475.72457 199.41678 -32.734319 1260.4913 -330.25685 0 1088300 -330.26728 -330.26728 -8.7439178 -90.898668 17.422256 47.244658 -330.26728 0 1088400 -330.26759 -330.26759 3.4261638 4.7240606 4.1572074 1.3972233 -330.26759 0 1088500 -330.2676 -330.2676 -0.7177052 -1.2510917 -3.3027983 2.4007744 -330.2676 0 1088600 -330.2676 -330.2676 -0.47842476 -0.36233479 -1.3290193 0.25607982 -330.2676 0 1088700 -330.2676 -330.2676 0.037351982 -0.0045717243 0.0089143393 0.10771333 -330.2676 0 1088800 -330.2676 -330.2676 9.6309288e-05 -0.0018479157 -0.00065509826 0.0027919418 -330.2676 0 1088900 -330.2676 -330.2676 1.3735435e-06 9.802788e-07 -1.0350005e-05 1.3490356e-05 -330.2676 0 1088964 -330.2676 -330.2676 4.1186271e-08 2.002076e-07 2.2261403e-07 -2.9926281e-07 -330.2676 0 Loop time of 0.778101 on 1 procs for 708 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 = -330.256852528 -330.267602407 -330.267602407 Force two-norm initial, final = 1.64191 1.42388e-09 Force max component initial, final = 1.56136 3.70595e-10 Final line search alpha, max atom move = 1 3.70595e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60986 | 0.60986 | 0.60986 | 0.0 | 78.38 Neigh | 0.063404 | 0.063404 | 0.063404 | 0.0 | 8.15 Comm | 0.032846 | 0.032846 | 0.032846 | 0.0 | 4.22 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.07107 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088964 -330.16794 -330.16794 498.33852 128.23068 4.2657443 1362.5191 -330.16794 0 1089000 -330.17947 -330.17947 6.61759 -19.441335 10.77149 28.522615 -330.17947 0 1089100 -330.18002 -330.18002 -3.2917644 15.184061 -10.14317 -14.916183 -330.18002 0 1089200 -330.18005 -330.18005 -0.07407315 -0.025303627 -0.24754849 0.050632666 -330.18005 0 1089300 -330.18005 -330.18005 -0.03305782 -0.051047563 0.012184182 -0.06031008 -330.18005 0 1089400 -330.18005 -330.18005 0.0038805722 0.0045258146 0.0041427119 0.0029731903 -330.18005 0 1089447 -330.18005 -330.18005 -0.0028394366 -0.0030161325 -0.0034358858 -0.0020662916 -330.18005 0 Loop time of 0.589591 on 1 procs for 483 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 = -330.167940273 -330.180048276 -330.180048276 Force two-norm initial, final = 1.76116 6.23801e-06 Force max component initial, final = 1.6883 4.2591e-06 Final line search alpha, max atom move = 1 4.2591e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43583 | 0.43583 | 0.43583 | 0.0 | 73.92 Neigh | 0.072473 | 0.072473 | 0.072473 | 0.0 | 12.29 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 4.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.05318 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089447 -330.07712 -330.07712 490.60619 61.864572 27.676623 1382.2774 -330.07712 0 1089500 -330.08883 -330.08883 -109.6006 -193.40058 4.1932569 -139.59447 -330.08883 0 1089600 -330.08916 -330.08916 4.3329158 2.2546435 6.9737378 3.7703661 -330.08916 0 1089700 -330.08917 -330.08917 -0.43762773 0.60893836 -0.12740257 -1.794419 -330.08917 0 1089800 -330.08917 -330.08917 0.074898371 0.23879221 -0.52592068 0.51182358 -330.08917 0 1089900 -330.08917 -330.08917 0.0026471798 -0.009606153 -0.0062782529 0.023825945 -330.08917 0 1090000 -330.08917 -330.08917 -0.00086538882 -0.0010715798 -0.00063212921 -0.00089245746 -330.08917 0 1090100 -330.08917 -330.08917 1.3546196e-05 -2.4084889e-06 3.8471636e-05 4.575441e-06 -330.08917 0 1090200 -330.08917 -330.08917 -1.3338544e-08 -9.3407562e-08 1.1256333e-08 4.2135597e-08 -330.08917 0 1090283 -330.08917 -330.08917 2.5511408e-09 -1.2822518e-08 -1.2045085e-09 2.1680449e-08 -330.08917 0 Loop time of 1.19657 on 1 procs for 836 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.077117182 -330.089174975 -330.089174975 Force two-norm initial, final = 1.78047 3.75496e-11 Force max component initial, final = 1.71339 2.68674e-11 Final line search alpha, max atom move = 1 2.68674e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97419 | 0.97419 | 0.97419 | 0.0 | 81.42 Neigh | 0.048409 | 0.048409 | 0.048409 | 0.0 | 4.05 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.00 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.08 Other | | 0.149 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090283 -329.98949 -329.98949 467.45941 15.002039 42.500493 1344.8757 -329.98949 0 1090300 -329.99975 -329.99975 -2.9175905 -3.5178197 29.992385 -35.227337 -329.99975 0 1090400 -330.00053 -330.00053 45.032497 62.764104 12.075932 60.257455 -330.00053 0 1090500 -330.00055 -330.00055 -0.33529306 -2.8731898 7.092676 -5.2253654 -330.00055 0 1090600 -330.00056 -330.00056 0.18297216 0.26448323 0.041439307 0.24299396 -330.00056 0 1090700 -330.00056 -330.00056 0.020792369 -0.14734549 0.12074852 0.08897408 -330.00056 0 1090785 -330.00056 -330.00056 -0.0064600682 -0.012697995 -0.051590341 0.044908132 -330.00056 0 Loop time of 0.538426 on 1 procs for 502 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989488879 -330.000555305 -330.000555305 Force two-norm initial, final = 1.72992 9.01418e-05 Force max component initial, final = 1.66763 6.39924e-05 Final line search alpha, max atom move = 1 6.39924e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44456 | 0.44456 | 0.44456 | 0.0 | 82.57 Neigh | 0.034717 | 0.034717 | 0.034717 | 0.0 | 6.45 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.84 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04329 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090785 -329.90886 -329.90886 434.9886 -9.4351057 51.860327 1262.5406 -329.90886 0 1090800 -329.91734 -329.91734 -65.233479 -118.73515 157.4344 -234.39968 -329.91734 0 1090900 -329.91834 -329.91834 -1.5540098 -0.2058864 -5.3213124 0.8651693 -329.91834 0 1091000 -329.91835 -329.91835 -1.0955404 1.9722689 -2.2001503 -3.0587397 -329.91835 0 1091100 -329.91835 -329.91835 -0.79043972 -0.52443201 -1.7552757 -0.091611448 -329.91835 0 1091200 -329.91835 -329.91835 -0.050976566 -0.18315275 -0.060824894 0.091047947 -329.91835 0 1091300 -329.91835 -329.91835 0.022084181 0.010423328 0.013502005 0.04232721 -329.91835 0 1091400 -329.91835 -329.91835 -0.0066087173 0.0074693566 0.0024440571 -0.029739565 -329.91835 0 1091500 -329.91835 -329.91835 -6.6753732e-05 -0.0069914722 0.0051635778 0.0016276331 -329.91835 0 1091600 -329.91835 -329.91835 -3.4542636e-07 -1.3138332e-06 -1.7914703e-06 2.0690244e-06 -329.91835 0 1091665 -329.91835 -329.91835 1.9500307e-08 5.0200344e-09 3.1703168e-08 2.1777718e-08 -329.91835 0 Loop time of 0.8886 on 1 procs for 880 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908860765 -329.918353045 -329.918353045 Force two-norm initial, final = 1.62323 5.93341e-11 Force max component initial, final = 1.5661 3.93378e-11 Final line search alpha, max atom move = 1 3.93378e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75961 | 0.75961 | 0.75961 | 0.0 | 85.48 Neigh | 0.036051 | 0.036051 | 0.036051 | 0.0 | 4.06 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.58 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.06893 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091665 -329.93949 -329.93949 -102.37166 -36.559989 37.222784 -307.77779 -329.93949 0 1091700 -329.94006 -329.94006 7.5375334 8.0431373 16.268329 -1.6988662 -329.94006 0 1091800 -329.94008 -329.94008 -8.0050139 -9.0651115 -8.136589 -6.8133412 -329.94008 0 1091900 -329.94009 -329.94009 -0.3211222 -0.28452229 -0.32949248 -0.34935184 -329.94009 0 1092000 -329.94009 -329.94009 0.049736648 0.039977374 0.044708662 0.064523909 -329.94009 0 1092100 -329.94009 -329.94009 -4.276939e-05 0.00096952279 -0.0024932957 0.0013954648 -329.94009 0 1092200 -329.94009 -329.94009 2.5697961e-05 0.00057312547 -7.5645068e-05 -0.00042038652 -329.94009 0 1092300 -329.94009 -329.94009 1.3639978e-06 -3.0270667e-06 -6.0118929e-06 1.3130953e-05 -329.94009 0 1092400 -329.94009 -329.94009 -2.1921936e-08 6.4780712e-07 -2.1715826e-07 -4.9641467e-07 -329.94009 0 1092500 -329.94009 -329.94009 9.6558772e-10 3.6216845e-11 1.7448511e-12 2.8588015e-09 -329.94009 0 1092511 -329.94009 -329.94009 -3.5822147e-09 -2.9754856e-09 -2.5161983e-09 -5.2549601e-09 -329.94009 0 Loop time of 0.913208 on 1 procs for 846 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.939487814 -329.940086031 -329.940086031 Force two-norm initial, final = 0.399454 8.70153e-12 Force max component initial, final = 0.381912 6.52105e-12 Final line search alpha, max atom move = 1 6.52105e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80777 | 0.80777 | 0.80777 | 0.0 | 88.45 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 1.75 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 2.29 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.10 Other | | 0.06752 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1092511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092511 -329.85986 -329.85986 381.16326 -33.543124 52.495195 1124.5377 -329.85986 0 1092600 -329.86727 -329.86727 18.518897 5.1183368 15.649586 34.788768 -329.86727 0 1092700 -329.8673 -329.8673 0.49389192 -0.33070269 -0.087205593 1.899584 -329.8673 0 1092800 -329.8673 -329.8673 -0.12695166 0.52498205 -0.11063089 -0.79520615 -329.8673 0 1092900 -329.8673 -329.8673 0.82674245 1.7857288 0.64253862 0.051959877 -329.8673 0 1093000 -329.8673 -329.8673 0.0062238325 0.0054700062 0.003945179 0.0092563124 -329.8673 0 1093100 -329.8673 -329.8673 0.00016887514 -0.001247228 0.00035654193 0.0013973115 -329.8673 0 1093200 -329.8673 -329.8673 0.00055531709 0.00035592597 0.00066854164 0.00064148367 -329.8673 0 1093300 -329.8673 -329.8673 4.2041517e-08 8.5616482e-08 8.3353934e-08 -4.2845864e-08 -329.8673 0 1093368 -329.8673 -329.8673 -1.4232257e-09 9.8358338e-09 -4.1466451e-09 -9.9588657e-09 -329.8673 0 Loop time of 1.39179 on 1 procs for 857 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85986343 -329.867304716 -329.867304716 Force two-norm initial, final = 1.44601 1.93773e-11 Force max component initial, final = 1.39528 1.23548e-11 Final line search alpha, max atom move = 1 1.23548e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 83.45 Neigh | 0.076575 | 0.076575 | 0.076575 | 0.0 | 5.50 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 1.68 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.1293 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093368 -329.79893 -329.79893 324.12103 -48.76998 41.877989 979.25509 -329.79893 0 1093400 -329.80425 -329.80425 -4.7588366 -7.8362086 -24.479803 18.039502 -329.80425 0 1093500 -329.80448 -329.80448 -4.1262254 -5.8723593 -3.6422939 -2.8640229 -329.80448 0 1093600 -329.80448 -329.80448 -0.37492859 -0.25046767 -0.47617357 -0.39814455 -329.80448 0 1093700 -329.80448 -329.80448 -0.13935652 -0.25272275 -0.18012871 0.0147819 -329.80448 0 1093800 -329.80448 -329.80448 0.015092028 0.054753288 -0.038104077 0.028626873 -329.80448 0 1093899 -329.80448 -329.80448 1.999096e-06 2.3199913e-05 3.3759211e-05 -5.0961836e-05 -329.80448 0 Loop time of 0.425943 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.798933843 -329.804481832 -329.804481832 Force two-norm initial, final = 1.25928 1.7669e-07 Force max component initial, final = 1.2154 6.32437e-08 Final line search alpha, max atom move = 1 6.32437e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33545 | 0.33545 | 0.33545 | 0.0 | 78.75 Neigh | 0.037883 | 0.037883 | 0.037883 | 0.0 | 8.89 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 3.33 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.03779 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093899 -329.74804 -329.74804 259.54161 -62.885591 26.861024 814.64941 -329.74804 0 1093900 -329.74832 -329.74832 -285.74789 -401.98099 -353.55573 -101.70696 -329.74832 0 1094000 -329.75181 -329.75181 1.5348624 0.90751352 1.6652285 2.0318453 -329.75181 0 1094100 -329.75184 -329.75184 0.13939665 0.12193858 0.10876412 0.18748724 -329.75184 0 1094200 -329.75184 -329.75184 0.18355592 0.11324405 0.25543243 0.18199126 -329.75184 0 1094300 -329.75184 -329.75184 -0.084267841 -0.035143016 -0.10159726 -0.11606325 -329.75184 0 1094400 -329.75184 -329.75184 -0.0033376527 -0.0076773208 -0.0055731701 0.0032375328 -329.75184 0 1094500 -329.75184 -329.75184 0.0060458955 -0.0089065156 0.010258538 0.016785664 -329.75184 0 1094600 -329.75184 -329.75184 0.0011934642 0.0013229452 0.0013815956 0.00087585168 -329.75184 0 1094689 -329.75184 -329.75184 5.6556974e-06 5.1461351e-06 5.235946e-06 6.5850112e-06 -329.75184 0 Loop time of 0.663493 on 1 procs for 790 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748036451 -329.751837598 -329.751837598 Force two-norm initial, final = 1.04862 3.87622e-08 Force max component initial, final = 1.01138 9.07621e-09 Final line search alpha, max atom move = 1 9.07621e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5609 | 0.5609 | 0.5609 | 0.0 | 84.54 Neigh | 0.026777 | 0.026777 | 0.026777 | 0.0 | 4.04 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.05605 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094689 -329.70685 -329.70685 199.57571 -60.9252 14.368381 645.28394 -329.70685 0 1094700 -329.70895 -329.70895 -23.421714 -10.348611 -6.4267221 -53.489808 -329.70895 0 1094800 -329.70921 -329.70921 6.1444482 -4.9224313 6.7255334 16.630242 -329.70921 0 1094900 -329.70923 -329.70923 -0.57127593 -0.39102958 -0.50154898 -0.82124922 -329.70923 0 1095000 -329.70923 -329.70923 -0.14907047 0.041694439 -0.20223508 -0.28667076 -329.70923 0 1095100 -329.70923 -329.70923 -0.16641109 -0.24784138 0.07211617 -0.32350807 -329.70923 0 1095200 -329.70923 -329.70923 -0.0026782432 -0.0029346744 -0.0040829366 -0.0010171187 -329.70923 0 1095300 -329.70923 -329.70923 6.307051e-05 0.0001562786 -0.00028622097 0.0003191539 -329.70923 0 1095400 -329.70923 -329.70923 0.0004421595 0.000547467 0.00032165348 0.00045735802 -329.70923 0 1095500 -329.70923 -329.70923 7.4255295e-07 1.0386163e-06 6.1645857e-07 5.7258401e-07 -329.70923 0 1095600 -329.70923 -329.70923 -5.0910727e-09 -9.5737854e-09 -3.7090139e-09 -1.9904189e-09 -329.70923 0 1095658 -329.70923 -329.70923 -6.1410352e-12 7.6898797e-10 5.0494673e-09 -5.8368784e-09 -329.70923 0 Loop time of 0.967491 on 1 procs for 969 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.706853653 -329.709233351 -329.709233351 Force two-norm initial, final = 0.831452 1.09092e-11 Force max component initial, final = 0.801288 7.24738e-12 Final line search alpha, max atom move = 1 7.24738e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77909 | 0.77909 | 0.77909 | 0.0 | 80.53 Neigh | 0.072403 | 0.072403 | 0.072403 | 0.0 | 7.48 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 3.63 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07984 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095658 -329.67547 -329.67547 149.59918 -36.672772 6.5377434 478.93258 -329.67547 0 1095700 -329.67673 -329.67673 27.38236 44.409515 7.1337146 30.60385 -329.67673 0 1095800 -329.67679 -329.67679 -2.4737944 6.4780638 -4.8540171 -9.0454298 -329.67679 0 1095900 -329.67679 -329.67679 -0.029264657 0.0052440685 -0.055657182 -0.037380858 -329.67679 0 1095947 -329.67679 -329.67679 -0.013295807 -0.072238448 -0.024567261 0.056918289 -329.67679 0 Loop time of 0.35185 on 1 procs for 289 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 = -329.675468558 -329.676788905 -329.676788905 Force two-norm initial, final = 0.616241 0.000120274 Force max component initial, final = 0.594821 8.97348e-05 Final line search alpha, max atom move = 1 8.97348e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25726 | 0.25726 | 0.25726 | 0.0 | 73.12 Neigh | 0.054477 | 0.054477 | 0.054477 | 0.0 | 15.48 Comm | 0.00775 | 0.00775 | 0.00775 | 0.0 | 2.20 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.07 Other | | 0.03205 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095947 -329.65447 -329.65447 104.84035 -2.8848417 2.2903049 315.11557 -329.65447 0 1096000 -329.65504 -329.65504 22.250827 24.440755 15.736664 26.575063 -329.65504 0 1096100 -329.65505 -329.65505 0.019144727 -0.17521656 0.301322 -0.068671261 -329.65505 0 1096200 -329.65505 -329.65505 0.13341 0.22758665 -0.055668352 0.2283117 -329.65505 0 1096300 -329.65505 -329.65505 0.043998138 -0.078332222 0.83585757 -0.62553094 -329.65505 0 1096400 -329.65505 -329.65505 -0.0086111292 0.052422866 -0.037577398 -0.040678855 -329.65505 0 1096500 -329.65505 -329.65505 -0.006713022 0.0085881142 -0.036856258 0.0081290776 -329.65505 0 1096600 -329.65505 -329.65505 -0.0016501579 -0.0016884947 -0.0015332256 -0.0017287533 -329.65505 0 1096665 -329.65505 -329.65505 4.2829088e-06 8.4059555e-05 3.8921378e-06 -7.5102966e-05 -329.65505 0 Loop time of 0.646388 on 1 procs for 718 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 = -329.654467983 -329.655053219 -329.655053219 Force two-norm initial, final = 0.40458 6.22725e-07 Force max component initial, final = 0.391416 1.33978e-07 Final line search alpha, max atom move = 1 1.33978e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55858 | 0.55858 | 0.55858 | 0.0 | 86.42 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 3.48 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 2.53 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.10 Other | | 0.04814 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096665 -329.64457 -329.64457 53.132394 11.877645 0.092981579 147.42655 -329.64457 0 1096700 -329.64471 -329.64471 -3.4503906 -5.4261649 1.1432678 -6.0682747 -329.64471 0 1096800 -329.64471 -329.64471 0.66597728 1.7871465 0.76926155 -0.55847625 -329.64471 0 1096900 -329.64471 -329.64471 -0.017836505 -0.04647455 0.20773198 -0.21476695 -329.64471 0 1097000 -329.64471 -329.64471 -0.16308598 -0.15793835 -0.118783 -0.2125366 -329.64471 0 1097100 -329.64471 -329.64471 0.00065653507 -0.0023443915 0.0026937432 0.0016202535 -329.64471 0 1097200 -329.64471 -329.64471 0.00057393322 0.0039068833 -0.0012584816 -0.00092660205 -329.64471 0 1097300 -329.64471 -329.64471 2.6953966e-05 2.9599925e-05 2.5336932e-05 2.5925041e-05 -329.64471 0 1097357 -329.64471 -329.64471 -4.7156652e-06 -4.0110783e-06 -2.3553063e-05 1.3417145e-05 -329.64471 0 Loop time of 0.594758 on 1 procs for 692 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 = -329.644570676 -329.644712269 -329.644712269 Force two-norm initial, final = 0.19044 3.80888e-08 Force max component initial, final = 0.183141 2.92606e-08 Final line search alpha, max atom move = 1 2.92606e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50199 | 0.50199 | 0.50199 | 0.0 | 84.40 Neigh | 0.008172 | 0.008172 | 0.008172 | 0.0 | 1.37 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 2.56 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.11 Other | | 0.06857 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 20 Dangerous builds = 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 : 1097357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097357 -329.64613 -329.64613 -8.8527633 -1.49074 -0.98027464 -24.087275 -329.64613 0 1097400 -329.64614 -329.64614 -0.55456616 -5.23178 3.4854767 0.082604757 -329.64614 0 1097500 -329.64614 -329.64614 -0.21385511 -0.4548963 0.080847615 -0.26751665 -329.64614 0 1097600 -329.64614 -329.64614 0.13078951 -0.067194541 -0.053486121 0.51304919 -329.64614 0 1097700 -329.64614 -329.64614 -0.04613191 -0.16540051 0.0077305045 0.019274271 -329.64614 0 1097800 -329.64614 -329.64614 0.0078706404 0.044258288 -0.079013391 0.058367024 -329.64614 0 1097900 -329.64614 -329.64614 0.001369463 0.0035461421 0.0031579997 -0.0025957527 -329.64614 0 1098000 -329.64614 -329.64614 0.0014484594 -0.0092695358 0.0061324638 0.0074824502 -329.64614 0 1098100 -329.64614 -329.64614 -4.0493438e-05 -0.00036831084 0.00060180607 -0.00035497554 -329.64614 0 1098200 -329.64614 -329.64614 -1.0110168e-07 -1.2484253e-07 -4.0856103e-08 -1.3760641e-07 -329.64614 0 1098252 -329.64614 -329.64614 -6.7202996e-09 -1.4892895e-08 2.8791099e-09 -8.147114e-09 -329.64614 0 Loop time of 0.785119 on 1 procs for 895 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.646125966 -329.646142594 -329.646142594 Force two-norm initial, final = 0.0344612 2.35492e-11 Force max component initial, final = 0.0299239 1.85015e-11 Final line search alpha, max atom move = 1 1.85015e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67579 | 0.67579 | 0.67579 | 0.0 | 86.08 Neigh | 0.0032403 | 0.0032403 | 0.0032403 | 0.0 | 0.41 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 2.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.08719 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1098252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098252 -329.65906 -329.65906 -66.78 -10.444491 -1.745417 -188.15009 -329.65906 0 1098300 -329.65928 -329.65928 -3.1902062 -2.2258563 -2.690099 -4.6546634 -329.65928 0 1098400 -329.65928 -329.65928 -1.1641759 -1.9230151 -0.3311253 -1.2383872 -329.65928 0 1098500 -329.65928 -329.65928 -0.15030265 -0.64527249 0.64501047 -0.45064593 -329.65928 0 1098600 -329.65928 -329.65928 0.008166448 -0.13268742 0.097866319 0.059320445 -329.65928 0 1098700 -329.65928 -329.65928 -0.010983423 0.00098543095 0.00052203538 -0.034457735 -329.65928 0 1098800 -329.65928 -329.65928 -0.0026304213 -0.0030939825 -0.0021789777 -0.0026183036 -329.65928 0 1098900 -329.65928 -329.65928 -0.00028713803 0.0013587831 0.00096125287 -0.0031814501 -329.65928 0 1099000 -329.65928 -329.65928 1.3280131e-06 -4.6318916e-08 2.370227e-06 1.6601312e-06 -329.65928 0 1099100 -329.65928 -329.65928 -3.9049174e-08 -5.0662559e-08 -2.625601e-08 -4.0228952e-08 -329.65928 0 1099200 -329.65928 -329.65928 5.3956455e-09 5.6789426e-09 7.3665761e-10 9.7713363e-09 -329.65928 0 1099221 -329.65928 -329.65928 -1.4796775e-09 -1.326139e-10 -2.5734447e-09 -1.7329739e-09 -329.65928 0 Loop time of 0.774438 on 1 procs for 969 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659055057 -329.659279902 -329.659279902 Force two-norm initial, final = 0.242131 4.87421e-12 Force max component initial, final = 0.233739 3.19676e-12 Final line search alpha, max atom move = 1 3.19676e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64594 | 0.64594 | 0.64594 | 0.0 | 83.41 Neigh | 0.040803 | 0.040803 | 0.040803 | 0.0 | 5.27 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 2.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.12 Other | | 0.06545 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1099221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099221 -329.68292 -329.68292 -110.32328 9.5615159 -3.1138951 -337.41747 -329.68292 0 1099300 -329.68362 -329.68362 -8.9244064 -13.405597 3.6458412 -17.013463 -329.68362 0 1099400 -329.68363 -329.68363 -0.24415929 -0.48380677 -0.83535283 0.58668174 -329.68363 0 1099500 -329.68363 -329.68363 0.028830195 0.071371933 0.46848796 -0.4533693 -329.68363 0 1099600 -329.68363 -329.68363 0.84983636 0.76091972 0.044718542 1.7438708 -329.68363 0 1099700 -329.68363 -329.68363 -0.012808851 0.0094161511 0.011085856 -0.058928559 -329.68363 0 1099800 -329.68363 -329.68363 0.0014110889 0.001828836 0.00077223104 0.0016321997 -329.68363 0 1099900 -329.68363 -329.68363 -4.9536449e-06 -1.0257527e-05 -5.8943736e-06 1.2909661e-06 -329.68363 0 1100000 -329.68363 -329.68363 -1.8630936e-08 -3.101372e-08 -1.8967319e-08 -5.9117675e-09 -329.68363 0 1100069 -329.68363 -329.68363 3.1200141e-08 2.4350569e-08 5.1442521e-08 1.7807334e-08 -329.68363 0 Loop time of 0.749788 on 1 procs for 848 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682915499 -329.683629158 -329.683629158 Force two-norm initial, final = 0.433354 7.66754e-11 Force max component initial, final = 0.419148 6.3896e-11 Final line search alpha, max atom move = 1 6.3896e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6163 | 0.6163 | 0.6163 | 0.0 | 82.20 Neigh | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.11 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 4.65 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.11 Other | | 0.07437 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 64 Dangerous builds = 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 : 1100069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100069 -329.71705 -329.71705 -147.8361 40.933401 -6.3267055 -478.11501 -329.71705 0 1100100 -329.71844 -329.71844 19.391835 7.4381755 4.0037666 46.733564 -329.71844 0 1100200 -329.71851 -329.71851 -0.061272313 0.44184121 1.3141848 -1.939843 -329.71851 0 1100300 -329.71851 -329.71851 0.35405827 0.24407044 0.13704692 0.68105744 -329.71851 0 1100400 -329.71851 -329.71851 0.09896647 0.096119819 0.24252377 -0.041744181 -329.71851 0 1100500 -329.71851 -329.71851 0.41229636 0.11238951 0.45789077 0.66660881 -329.71851 0 1100600 -329.71851 -329.71851 0.020683382 -0.013768707 0.058070286 0.017748566 -329.71851 0 1100700 -329.71851 -329.71851 0.097052813 0.057047211 0.074693923 0.15941731 -329.71851 0 1100800 -329.71851 -329.71851 0.10165451 0.10972144 0.10628836 0.088953719 -329.71851 0 1100900 -329.71851 -329.71851 1.1626958e-05 -1.7758489e-06 2.2542584e-05 1.4114141e-05 -329.71851 0 1101000 -329.71851 -329.71851 -1.1523271e-05 -1.002763e-05 -1.0118416e-05 -1.4423765e-05 -329.71851 0 1101100 -329.71851 -329.71851 3.1359389e-07 2.8651293e-07 4.4175857e-07 2.1251016e-07 -329.71851 0 1101129 -329.71851 -329.71851 -6.3581707e-10 1.6676041e-09 7.1185319e-10 -4.2869085e-09 -329.71851 0 Loop time of 1.72529 on 1 procs for 1060 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7170523 -329.718510869 -329.718510869 Force two-norm initial, final = 0.615802 1.60053e-11 Force max component initial, final = 0.593866 5.32511e-12 Final line search alpha, max atom move = 1 5.32511e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 86.59 Neigh | 0.046509 | 0.046509 | 0.046509 | 0.0 | 2.70 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 1.54 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.07 Other | | 0.157 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101129 -329.76109 -329.76109 -192.16024 56.399121 -13.321895 -619.55793 -329.76109 0 1101200 -329.76355 -329.76355 -8.1904134 -20.397363 -3.6392151 -0.53466247 -329.76355 0 1101300 -329.76359 -329.76359 0.05217337 1.076595 0.25491786 -1.1749928 -329.76359 0 1101400 -329.76359 -329.76359 2.4037741 2.7893987 2.8694291 1.5524945 -329.76359 0 1101500 -329.76359 -329.76359 -0.027370575 -0.099075967 0.28900877 -0.27204453 -329.76359 0 1101600 -329.76359 -329.76359 0.078474938 0.059046633 0.059770564 0.11660762 -329.76359 0 1101700 -329.76359 -329.76359 0.020670007 -0.020521171 0.039673411 0.04285778 -329.76359 0 1101800 -329.76359 -329.76359 -0.00096111573 -0.010327462 0.020040097 -0.012595982 -329.76359 0 1101816 -329.76359 -329.76359 0.014540755 0.017592902 0.012885142 0.013144221 -329.76359 0 Loop time of 0.697275 on 1 procs for 687 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 = -329.761088129 -329.763592144 -329.763592144 Force two-norm initial, final = 0.798185 3.75643e-05 Force max component initial, final = 0.769447 2.1843e-05 Final line search alpha, max atom move = 1 2.1843e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53742 | 0.53742 | 0.53742 | 0.0 | 77.07 Neigh | 0.058064 | 0.058064 | 0.058064 | 0.0 | 8.33 Comm | 0.050944 | 0.050944 | 0.050944 | 0.0 | 7.31 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.05007 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101816 -329.81523 -329.81523 -246.55389 48.794594 -24.949686 -763.50657 -329.81523 0 1101900 -329.81908 -329.81908 4.8014897 -1.167143 5.5842389 9.9873733 -329.81908 0 1102000 -329.81913 -329.81913 -1.1419409 -1.0952249 -0.92825194 -1.4023458 -329.81913 0 1102100 -329.81913 -329.81913 -0.33654995 -0.61453205 -0.72764645 0.33252865 -329.81913 0 1102200 -329.81913 -329.81913 0.68846151 0.72088282 0.45731039 0.88719132 -329.81913 0 1102300 -329.81913 -329.81913 0.015253691 0.029581167 0.0077101873 0.0084697194 -329.81913 0 1102400 -329.81913 -329.81913 0.0038290837 -0.012713546 -0.0084715616 0.032672358 -329.81913 0 1102401 -329.81913 -329.81913 -0.00052934201 0.007952986 0.00072886248 -0.010269875 -329.81913 0 Loop time of 0.475473 on 1 procs for 585 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 = -329.815234434 -329.819126761 -329.819126761 Force two-norm initial, final = 0.981619 3.06183e-05 Force max component initial, final = 0.948049 1.27535e-05 Final line search alpha, max atom move = 1 1.27535e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3856 | 0.3856 | 0.3856 | 0.0 | 81.10 Neigh | 0.030138 | 0.030138 | 0.030138 | 0.0 | 6.34 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.11 Other | | 0.04374 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102401 -329.8801 -329.8801 -303.75182 28.57652 -38.658254 -901.17372 -329.8801 0 1102500 -329.88564 -329.88564 -2.4834982 2.377881 -4.5219097 -5.3064658 -329.88564 0 1102600 -329.88566 -329.88566 -0.19486827 -0.056337618 -0.041062659 -0.48720454 -329.88566 0 1102700 -329.88566 -329.88566 -0.16401477 -0.13937384 -0.30164593 -0.051024543 -329.88566 0 1102800 -329.88566 -329.88566 0.04574499 0.25894015 0.24552891 -0.3672341 -329.88566 0 1102900 -329.88566 -329.88566 0.0074303426 -0.0047297974 0.015476431 0.011544395 -329.88566 0 1103000 -329.88566 -329.88566 0.00010596347 0.0040880739 0.00031330248 -0.0040834859 -329.88566 0 1103100 -329.88566 -329.88566 -1.9439589e-05 -1.6652594e-05 -2.8656231e-05 -1.3009942e-05 -329.88566 0 1103178 -329.88566 -329.88566 -3.0424787e-09 3.3708275e-09 -8.2687106e-09 -4.229553e-09 -329.88566 0 Loop time of 0.730617 on 1 procs for 777 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 = -329.880102118 -329.885664849 -329.885664849 Force two-norm initial, final = 1.15714 3.42956e-11 Force max component initial, final = 1.11873 1.0262e-11 Final line search alpha, max atom move = 1 1.0262e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59559 | 0.59559 | 0.59559 | 0.0 | 81.52 Neigh | 0.026067 | 0.026067 | 0.026067 | 0.0 | 3.57 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 4.70 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.07382 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1103178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103178 -329.95586 -329.95586 -348.66873 13.805662 -47.437597 -1012.3743 -329.95586 0 1103200 -329.96257 -329.96257 9.5841665 2.2930501 4.6713038 21.788146 -329.96257 0 1103300 -329.96309 -329.96309 8.2796481 3.3366624 30.098814 -8.5965323 -329.96309 0 1103400 -329.96311 -329.96311 1.8391144 0.76850138 0.25730794 4.491534 -329.96311 0 1103500 -329.96311 -329.96311 -0.54785803 -0.94407379 -1.2063306 0.50683032 -329.96311 0 1103600 -329.96311 -329.96311 -1.0034831 -1.1356645 -1.1735376 -0.7012471 -329.96311 0 1103700 -329.96311 -329.96311 -0.022094293 -0.0122881 0.11994059 -0.17393537 -329.96311 0 1103800 -329.96311 -329.96311 0.026784674 0.0049855611 -0.042934366 0.11830283 -329.96311 0 1103900 -329.96311 -329.96311 0.0011260597 0.0045063808 -0.0038285951 0.0027003934 -329.96311 0 1104000 -329.96311 -329.96311 -0.00026666768 -0.0031901353 -0.0036340791 0.0060242114 -329.96311 0 1104100 -329.96311 -329.96311 -5.2688109e-05 -5.3414135e-05 -5.3151781e-05 -5.149841e-05 -329.96311 0 1104200 -329.96311 -329.96311 -8.5445901e-07 -7.9153774e-06 -3.9126883e-06 9.2646887e-06 -329.96311 0 1104300 -329.96311 -329.96311 -2.6711243e-08 -3.18935e-07 1.1434669e-07 1.2445458e-07 -329.96311 0 1104332 -329.96311 -329.96311 5.0312784e-09 8.5968368e-09 3.4657589e-09 3.0312394e-09 -329.96311 0 Loop time of 1.20497 on 1 procs for 1154 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 = -329.955858254 -329.963110798 -329.963110798 Force two-norm initial, final = 1.30011 1.8074e-11 Force max component initial, final = 1.25641 1.06638e-11 Final line search alpha, max atom move = 1 1.06638e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 85.78 Neigh | 0.05113 | 0.05113 | 0.05113 | 0.0 | 4.24 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 2.49 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.10 Other | | 0.08882 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104332 -330.04092 -330.04092 -371.71879 9.375997 -46.733894 -1077.7985 -330.04092 0 1104400 -330.04942 -330.04942 87.735564 106.80275 110.2291 46.174838 -330.04942 0 1104500 -330.04952 -330.04952 2.1493331 1.8472827 2.3638087 2.2369078 -330.04952 0 1104600 -330.04952 -330.04952 0.068782679 0.061359799 0.0070131941 0.13797504 -330.04952 0 1104700 -330.04952 -330.04952 -0.059255209 -0.035344843 -0.082332119 -0.060088666 -330.04952 0 1104800 -330.04952 -330.04952 0.00081372083 0.0013435938 0.00069375205 0.00040381661 -330.04952 0 1104821 -330.04952 -330.04952 -2.2935506e-06 6.4250737e-05 5.1716723e-06 -7.6303061e-05 -330.04952 0 Loop time of 0.660551 on 1 procs for 489 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.040922531 -330.049524199 -330.049524199 Force two-norm initial, final = 1.38542 3.84197e-07 Force max component initial, final = 1.33716 1.27436e-07 Final line search alpha, max atom move = 1 1.27436e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 80.97 Neigh | 0.043376 | 0.043376 | 0.043376 | 0.0 | 6.57 Comm | 0.014629 | 0.014629 | 0.014629 | 0.0 | 2.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.07 Other | | 0.06712 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104821 -330.13146 -330.13146 -378.61763 -2.9006757 -39.564642 -1093.3876 -330.13146 0 1104900 -330.14075 -330.14075 -8.0879506 -15.060132 6.5424877 -15.746208 -330.14075 0 1105000 -330.14086 -330.14086 -1.2178578 -1.4260904 -1.2991581 -0.92832474 -330.14086 0 1105100 -330.14086 -330.14086 1.1379733 0.56722762 1.1136783 1.7330141 -330.14086 0 1105200 -330.14086 -330.14086 0.8204734 1.5019954 0.14435332 0.81507143 -330.14086 0 1105300 -330.14086 -330.14086 0.063982888 0.015493854 0.10914487 0.067309935 -330.14086 0 1105400 -330.14086 -330.14086 0.0044470679 0.0027544695 0.0084084476 0.0021782864 -330.14086 0 1105500 -330.14086 -330.14086 0.0036713165 0.0024203072 0.0052082388 0.0033854034 -330.14086 0 1105553 -330.14086 -330.14086 -7.6633175e-05 -0.00082139596 -0.0010891358 0.0016806322 -330.14086 0 Loop time of 1.16673 on 1 procs for 732 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.131455666 -330.140859596 -330.140859596 Force two-norm initial, final = 1.40745 2.8896e-06 Force max component initial, final = 1.35604 2.08482e-06 Final line search alpha, max atom move = 1 2.08482e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90789 | 0.90789 | 0.90789 | 0.0 | 77.82 Neigh | 0.092089 | 0.092089 | 0.092089 | 0.0 | 7.89 Comm | 0.045797 | 0.045797 | 0.045797 | 0.0 | 3.93 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.07 Other | | 0.12 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 117 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105553 -330.22206 -330.22206 -375.48153 -36.84608 -28.849549 -1060.749 -330.22206 0 1105600 -330.2313 -330.2313 -36.23872 -66.058689 -3.0312178 -39.626252 -330.2313 0 1105700 -330.23157 -330.23157 3.3942646 10.094612 -7.0657965 7.1539779 -330.23157 0 1105800 -330.23157 -330.23157 -0.17010732 -1.0193278 -0.1375183 0.64652417 -330.23157 0 1105900 -330.23157 -330.23157 -0.016312289 -0.030819828 -0.019246544 0.0011295049 -330.23157 0 Loop time of 0.47079 on 1 procs for 347 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222058822 -330.23157334 -330.23157334 Force two-norm initial, final = 1.36832 6.71093e-05 Force max component initial, final = 1.31513 3.81894e-05 Final line search alpha, max atom move = 1 3.81894e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 75.87 Neigh | 0.041179 | 0.041179 | 0.041179 | 0.0 | 8.75 Comm | 0.031024 | 0.031024 | 0.031024 | 0.0 | 6.59 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.09 Other | | 0.04092 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105900 -330.30629 -330.30629 -354.17259 -83.611833 -10.568924 -968.33702 -330.30629 0 1106000 -330.31488 -330.31488 -10.302396 -0.43500667 -23.745726 -6.7264543 -330.31488 0 1106100 -330.31492 -330.31492 -0.34702997 0.3174036 -0.94238857 -0.41610496 -330.31492 0 1106200 -330.31492 -330.31492 1.3285937 1.5991027 1.561621 0.82505739 -330.31492 0 1106300 -330.31492 -330.31492 -0.30375299 -0.23534891 -0.15056888 -0.52534117 -330.31492 0 1106400 -330.31492 -330.31492 0.035683769 0.029723043 0.026391793 0.05093647 -330.31492 0 1106500 -330.31492 -330.31492 0.010915656 -0.07205181 0.030520428 0.074278351 -330.31492 0 1106600 -330.31492 -330.31492 0.019527194 0.016639882 0.020360868 0.021580832 -330.31492 0 1106700 -330.31492 -330.31492 0.0015978914 0.002315811 0.0018671705 0.00061069264 -330.31492 0 1106800 -330.31492 -330.31492 1.3515346e-06 -8.6005291e-07 -3.0944462e-06 8.009103e-06 -330.31492 0 1106900 -330.31492 -330.31492 2.7271815e-07 4.9153097e-07 -6.1468718e-08 3.880922e-07 -330.31492 0 1106940 -330.31492 -330.31492 6.6667657e-08 3.6944952e-08 1.2164627e-07 4.1411753e-08 -330.31492 0 Loop time of 1.07104 on 1 procs for 1040 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 = -330.306288107 -330.314916811 -330.314916811 Force two-norm initial, final = 1.25434 1.76361e-10 Force max component initial, final = 1.20017 1.50719e-10 Final line search alpha, max atom move = 1 1.50719e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88961 | 0.88961 | 0.88961 | 0.0 | 83.06 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 3.87 Comm | 0.039567 | 0.039567 | 0.039567 | 0.0 | 3.69 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.10 Other | | 0.0991 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106940 -330.37656 -330.37656 -295.94002 -121.86889 21.740247 -787.69141 -330.37656 0 1107000 -330.38282 -330.38282 19.563857 15.840006 48.382674 -5.5311102 -330.38282 0 1107100 -330.38295 -330.38295 -9.1885013 8.4928212 -23.827201 -12.231124 -330.38295 0 1107200 -330.38296 -330.38296 0.46837089 0.35700107 0.48474396 0.56336764 -330.38296 0 1107300 -330.38296 -330.38296 0.033701548 0.30380926 0.16312477 -0.36582939 -330.38296 0 1107400 -330.38296 -330.38296 0.23380403 0.39328757 0.12756585 0.18055867 -330.38296 0 1107500 -330.38296 -330.38296 0.044813827 -0.0027836794 0.044830567 0.092394593 -330.38296 0 1107600 -330.38296 -330.38296 0.046371031 -0.075203478 0.053497074 0.1608195 -330.38296 0 1107700 -330.38296 -330.38296 -0.0038535717 0.0037025924 -0.028728408 0.013465101 -330.38296 0 1107800 -330.38296 -330.38296 -3.9031548e-05 0.00015247465 -0.0004431785 0.00017360921 -330.38296 0 1107900 -330.38296 -330.38296 -5.614547e-07 -1.1490875e-05 4.5643148e-06 5.2421964e-06 -330.38296 0 1108000 -330.38296 -330.38296 1.1871796e-07 1.0375913e-06 -6.2733613e-07 -5.4101299e-08 -330.38296 0 1108100 -330.38296 -330.38296 -5.9417656e-09 -3.8293045e-09 -1.1727386e-08 -2.2686063e-09 -330.38296 0 1108116 -330.38296 -330.38296 -4.4681325e-10 1.0964357e-09 -1.0107523e-09 -1.4261232e-09 -330.38296 0 Loop time of 1.72294 on 1 procs for 1176 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376561277 -330.382957512 -330.382957512 Force two-norm initial, final = 1.02985 3.711e-12 Force max component initial, final = 0.975981 1.76741e-12 Final line search alpha, max atom move = 1 1.76741e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 82.87 Neigh | 0.082466 | 0.082466 | 0.082466 | 0.0 | 4.79 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 2.79 Output | 0.02324 | 0.02324 | 0.02324 | 0.0 | 1.35 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.07 Other | | 0.1402 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108116 -330.42507 -330.42507 -186.311 -132.9213 66.357824 -492.36952 -330.42507 0 1108200 -330.42802 -330.42802 26.426808 13.200003 31.360231 34.720191 -330.42802 0 1108300 -330.42804 -330.42804 0.36614972 -0.33201456 0.31835128 1.1121124 -330.42804 0 1108400 -330.42804 -330.42804 0.76686597 0.94446907 1.1158962 0.24023267 -330.42804 0 1108500 -330.42804 -330.42804 0.00028430726 0.0011277589 0.001251625 -0.0015264622 -330.42804 0 1108600 -330.42804 -330.42804 0.00015484614 0.00039344265 6.3336041e-06 6.4762156e-05 -330.42804 0 1108700 -330.42804 -330.42804 4.306939e-06 1.036999e-05 1.2327403e-05 -9.7765764e-06 -330.42804 0 Loop time of 0.479724 on 1 procs for 584 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 = -330.425070375 -330.428039589 -330.428039589 Force two-norm initial, final = 0.664342 2.38035e-08 Force max component initial, final = 0.609905 1.52649e-08 Final line search alpha, max atom move = 1 1.52649e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40073 | 0.40073 | 0.40073 | 0.0 | 83.53 Neigh | 0.023045 | 0.023045 | 0.023045 | 0.0 | 4.80 Comm | 0.014438 | 0.014438 | 0.014438 | 0.0 | 3.01 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.11 Other | | 0.04088 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108700 -330.4467 -330.4467 -42.101016 -120.40792 117.40279 -123.29792 -330.4467 0 1108800 -330.44706 -330.44706 1.0031104 2.0623944 -0.036716769 0.98365356 -330.44706 0 1108900 -330.44707 -330.44707 -0.5480353 -0.16540305 -3.4039565 1.9252536 -330.44707 0 1109000 -330.44707 -330.44707 -0.035378987 -0.070835996 -0.053540912 0.018239948 -330.44707 0 1109100 -330.44707 -330.44707 -0.012590543 -0.010336543 -0.0096863731 -0.017748712 -330.44707 0 1109200 -330.44707 -330.44707 0.0012964146 0.00067877578 0.0016076826 0.0016027855 -330.44707 0 1109300 -330.44707 -330.44707 -3.2919258e-08 -2.029213e-06 1.1078165e-05 -9.1477093e-06 -330.44707 0 Loop time of 0.460667 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4467038 -330.447065594 -330.447065594 Force two-norm initial, final = 0.266124 1.83911e-08 Force max component initial, final = 0.152703 1.37171e-08 Final line search alpha, max atom move = 1 1.37171e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3808 | 0.3808 | 0.3808 | 0.0 | 82.66 Neigh | 0.022842 | 0.022842 | 0.022842 | 0.0 | 4.96 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 3.10 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.12 Other | | 0.0421 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109300 -330.44065 -330.44065 107.69146 -118.2977 181.31618 260.05589 -330.44065 0 1109400 -330.44133 -330.44133 -2.6612319 -1.3164954 -2.0854571 -4.5817433 -330.44133 0 1109500 -330.44133 -330.44133 -0.55528845 -1.7100114 0.095164348 -0.051018329 -330.44133 0 1109600 -330.44133 -330.44133 -0.20170492 -0.24165579 0.070937604 -0.43439659 -330.44133 0 1109700 -330.44133 -330.44133 -0.57675561 -0.059030943 -0.62577766 -1.0454582 -330.44133 0 1109800 -330.44133 -330.44133 -0.018904871 -0.018975444 -0.025032322 -0.012706846 -330.44133 0 1109900 -330.44133 -330.44133 -0.012228288 0.034186175 -0.046975282 -0.023895756 -330.44133 0 1110000 -330.44133 -330.44133 -0.0095117541 -0.022289266 -0.0055951172 -0.00065087873 -330.44133 0 1110100 -330.44133 -330.44133 -2.4626773e-05 7.8025084e-05 0.00027441446 -0.00042631987 -330.44133 0 1110183 -330.44133 -330.44133 -1.2376343e-07 2.5528909e-06 -1.7485258e-06 -1.1756553e-06 -330.44133 0 Loop time of 0.776435 on 1 procs for 883 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440649508 -330.441331264 -330.441331264 Force two-norm initial, final = 0.430807 4.11445e-09 Force max component initial, final = 0.322062 3.16262e-09 Final line search alpha, max atom move = 1 3.16262e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66388 | 0.66388 | 0.66388 | 0.0 | 85.50 Neigh | 0.013711 | 0.013711 | 0.013711 | 0.0 | 1.77 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 2.56 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.11 Other | | 0.07797 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1110183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110183 -330.41261 -330.41261 194.85615 -139.15127 216.56468 507.15503 -330.41261 0 1110200 -330.41458 -330.41458 -138.25631 -257.82151 -103.7953 -53.152133 -330.41458 0 1110300 -330.41474 -330.41474 4.4152482 3.7213507 5.7648034 3.7595906 -330.41474 0 1110400 -330.41475 -330.41475 0.39776552 0.95472435 -0.31806578 0.55663801 -330.41475 0 1110500 -330.41475 -330.41475 0.22592031 0.42272809 0.11462266 0.14041019 -330.41475 0 1110600 -330.41475 -330.41475 -0.051726346 -0.072710764 0.027963736 -0.11043201 -330.41475 0 1110700 -330.41475 -330.41475 -0.0026449162 -0.0048118852 -0.00066755541 -0.002455308 -330.41475 0 1110800 -330.41475 -330.41475 5.2199554e-06 1.8581656e-05 -7.7360783e-06 4.8142888e-06 -330.41475 0 1110900 -330.41475 -330.41475 -7.3564512e-09 -2.8365196e-07 -2.9610162e-07 5.5768422e-07 -330.41475 0 1110986 -330.41475 -330.41475 3.3305677e-09 3.4956422e-08 -6.6805211e-09 -1.8284198e-08 -330.41475 0 Loop time of 0.98759 on 1 procs for 803 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412613005 -330.414746049 -330.414746049 Force two-norm initial, final = 0.728935 5.1202e-11 Force max component initial, final = 0.628129 4.33137e-11 Final line search alpha, max atom move = 1 4.33137e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85675 | 0.85675 | 0.85675 | 0.0 | 86.75 Neigh | 0.021149 | 0.021149 | 0.021149 | 0.0 | 2.14 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 3.53 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.08 Other | | 0.07392 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110986 -330.37108 -330.37108 227.75229 -158.41168 220.69259 620.97596 -330.37108 0 1111000 -330.37378 -330.37378 -5.3252734 15.52741 2.7716267 -34.274857 -330.37378 0 1111100 -330.37409 -330.37409 2.3734276 3.3944532 1.3687667 2.3570627 -330.37409 0 1111200 -330.3741 -330.3741 0.20831262 0.30686016 0.18131229 0.1367654 -330.3741 0 1111300 -330.3741 -330.3741 0.028429484 0.039740629 0.028368526 0.017179297 -330.3741 0 1111400 -330.3741 -330.3741 -7.7144458e-06 0.00053149406 0.00039660319 -0.00095124059 -330.3741 0 1111469 -330.3741 -330.3741 3.6255553e-08 1.5994983e-07 8.8160837e-09 -5.9999258e-08 -330.3741 0 Loop time of 0.383164 on 1 procs for 483 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371077978 -330.374097515 -330.374097515 Force two-norm initial, final = 0.870245 2.45421e-09 Force max component initial, final = 0.769202 5.02153e-10 Final line search alpha, max atom move = 1 5.02153e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30886 | 0.30886 | 0.30886 | 0.0 | 80.61 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 7.04 Comm | 0.012384 | 0.012384 | 0.012384 | 0.0 | 3.23 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.13 Other | | 0.03437 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111469 -330.32305 -330.32305 231.27816 -162.69895 206.98286 649.55056 -330.32305 0 1111500 -330.32613 -330.32613 -2.2442781 -6.4026693 -3.7611028 3.4309379 -330.32613 0 1111600 -330.32623 -330.32623 -0.040461174 0.21800434 -0.049534511 -0.28985334 -330.32623 0 1111700 -330.32623 -330.32623 -0.19552474 -0.020437315 -0.34820163 -0.21793527 -330.32623 0 1111800 -330.32623 -330.32623 -0.35803098 0.024718524 -0.77712889 -0.32168257 -330.32623 0 1111900 -330.32624 -330.32624 0.00050196954 0.0022309572 0.00018571293 -0.00091076151 -330.32624 0 1112000 -330.32624 -330.32624 -0.00017712687 -0.00017730083 -0.0001687309 -0.00018534889 -330.32624 0 1112100 -330.32624 -330.32624 -3.9282452e-07 -6.2730387e-06 -8.0577201e-06 1.3152285e-05 -330.32624 0 1112200 -330.32624 -330.32624 2.177295e-07 2.5966241e-07 2.7017244e-07 1.2335365e-07 -330.32624 0 1112300 -330.32624 -330.32624 -3.599219e-08 -1.0430576e-07 1.9245296e-08 -2.2916105e-08 -330.32624 0 1112329 -330.32624 -330.32624 -8.0436587e-09 -8.207333e-09 -7.8050965e-09 -8.1185466e-09 -330.32624 0 Loop time of 0.786989 on 1 procs for 860 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 = -330.323050282 -330.326235008 -330.326235008 Force two-norm initial, final = 0.900356 1.86432e-11 Force max component initial, final = 0.804718 1.01724e-11 Final line search alpha, max atom move = 1 1.01724e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64712 | 0.64712 | 0.64712 | 0.0 | 82.23 Neigh | 0.054291 | 0.054291 | 0.054291 | 0.0 | 6.90 Comm | 0.020665 | 0.020665 | 0.020665 | 0.0 | 2.63 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.11 Other | | 0.06387 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1112329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112329 -330.27413 -330.27413 219.11524 -146.32736 183.6146 620.05849 -330.27413 0 1112400 -330.27693 -330.27693 -34.628641 -38.770029 -28.84232 -36.273573 -330.27693 0 1112500 -330.27695 -330.27695 0.54056476 -0.50066084 -0.9548124 3.0771675 -330.27695 0 1112600 -330.27695 -330.27695 0.48534452 0.41980719 -0.3839355 1.4201619 -330.27695 0 1112700 -330.27695 -330.27695 0.32019928 0.41676173 0.10568264 0.43815348 -330.27695 0 1112800 -330.27695 -330.27695 0.0094120549 0.03152557 0.038267231 -0.041556636 -330.27695 0 1112900 -330.27695 -330.27695 0.00045565208 -7.4435066e-05 0.00069548041 0.0007459109 -330.27695 0 1112967 -330.27695 -330.27695 -0.00063125274 -0.0013695471 0.0004150138 -0.00093922493 -330.27695 0 Loop time of 0.597295 on 1 procs for 638 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 = -330.274125211 -330.276953805 -330.276953805 Force two-norm initial, final = 0.85197 2.16352e-06 Force max component initial, final = 0.768297 1.69762e-06 Final line search alpha, max atom move = 1 1.69762e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47538 | 0.47538 | 0.47538 | 0.0 | 79.59 Neigh | 0.033639 | 0.033639 | 0.033639 | 0.0 | 5.63 Comm | 0.015858 | 0.015858 | 0.015858 | 0.0 | 2.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.09 Other | | 0.07174 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112967 -330.22871 -330.22871 199.18274 -108.1143 155.44759 550.21493 -330.22871 0 1113000 -330.23084 -330.23084 16.451775 72.573656 -0.040374637 -23.177957 -330.23084 0 1113100 -330.23091 -330.23091 5.1107737 8.5769712 4.7027437 2.0526061 -330.23091 0 1113200 -330.23091 -330.23091 0.071349825 0.033714627 0.16638852 0.01394633 -330.23091 0 1113300 -330.23091 -330.23091 0.29398652 0.28165096 0.18204775 0.41826084 -330.23091 0 1113400 -330.23091 -330.23091 0.0023300466 -0.0082992909 -0.00727192 0.022561351 -330.23091 0 1113486 -330.23091 -330.23091 9.775714e-05 -0.00016388549 -5.5394018e-05 0.00051255092 -330.23091 0 Loop time of 0.685683 on 1 procs for 519 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 = -330.228714748 -330.230908779 -330.230908779 Force two-norm initial, final = 0.748118 6.71834e-07 Force max component initial, final = 0.681856 6.35112e-07 Final line search alpha, max atom move = 1 6.35112e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59196 | 0.59196 | 0.59196 | 0.0 | 86.33 Neigh | 0.025566 | 0.025566 | 0.025566 | 0.0 | 3.73 Comm | 0.014032 | 0.014032 | 0.014032 | 0.0 | 2.05 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.08 Other | | 0.05348 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113486 -330.19022 -330.19022 172.56897 -57.757157 123.70335 451.76073 -330.19022 0 1113500 -330.19154 -330.19154 -4.8329485 -9.8608745 -10.985443 6.3474716 -330.19154 0 1113600 -330.19169 -330.19169 -1.6469849 -0.86972174 -1.4585244 -2.6127085 -330.19169 0 1113700 -330.19169 -330.19169 0.59396439 0.63905427 1.2861902 -0.14335134 -330.19169 0 1113800 -330.1917 -330.1917 0.23431199 0.0051094563 0.27286553 0.42496098 -330.1917 0 1113900 -330.1917 -330.1917 -0.078689368 -0.064004008 -0.15335827 -0.018705824 -330.1917 0 1114000 -330.1917 -330.1917 0.0037120102 -0.010749367 0.073681357 -0.051795959 -330.1917 0 1114100 -330.1917 -330.1917 0.035033767 0.015730316 0.039248288 0.050122698 -330.1917 0 1114200 -330.1917 -330.1917 0.00051775888 -0.0021871926 5.0916803e-05 0.0036895524 -330.1917 0 1114300 -330.1917 -330.1917 2.648979e-05 3.5220383e-05 1.6828152e-05 2.7420835e-05 -330.1917 0 1114400 -330.1917 -330.1917 1.3270403e-08 1.1320449e-08 1.5892429e-08 1.2598331e-08 -330.1917 0 1114429 -330.1917 -330.1917 -5.2147568e-08 -1.5410692e-08 -6.4929195e-08 -7.6102818e-08 -330.1917 0 Loop time of 1.52398 on 1 procs for 943 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 = -330.190221877 -330.19169521 -330.19169521 Force two-norm initial, final = 0.607279 1.25848e-10 Force max component initial, final = 0.559925 9.43177e-11 Final line search alpha, max atom move = 1 9.43177e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2897 | 1.2897 | 1.2897 | 0.0 | 84.63 Neigh | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.98 Comm | 0.098819 | 0.098819 | 0.098819 | 0.0 | 6.48 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1193 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1114429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114429 -330.16099 -330.16099 135.26925 -14.070703 87.942904 331.93554 -330.16099 0 1114500 -330.16179 -330.16179 2.2754794 2.1327174 2.1477361 2.5459846 -330.16179 0 1114600 -330.1618 -330.1618 0.47849509 0.046654547 0.33035347 1.0584772 -330.1618 0 1114700 -330.1618 -330.1618 0.25366297 0.20088731 0.40495082 0.15515079 -330.1618 0 1114800 -330.1618 -330.1618 -0.0021968437 -0.0082717563 0.0041287254 -0.0024475002 -330.1618 0 1114900 -330.1618 -330.1618 -0.0026972141 -0.0063589924 0.00078432765 -0.0025169777 -330.1618 0 1115000 -330.1618 -330.1618 -6.302522e-07 3.8716517e-07 3.9982042e-06 -6.276126e-06 -330.1618 0 1115100 -330.1618 -330.1618 -4.1299062e-08 -2.695106e-08 -2.3711633e-08 -7.3234491e-08 -330.1618 0 1115145 -330.1618 -330.1618 1.2774425e-07 1.3060007e-07 7.329892e-08 1.7933376e-07 -330.1618 0 Loop time of 1.09477 on 1 procs for 716 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.160993904 -330.161797279 -330.161797279 Force two-norm initial, final = 0.442643 2.91185e-10 Force max component initial, final = 0.411463 2.22293e-10 Final line search alpha, max atom move = 1 2.22293e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92457 | 0.92457 | 0.92457 | 0.0 | 84.45 Neigh | 0.046146 | 0.046146 | 0.046146 | 0.0 | 4.22 Comm | 0.042466 | 0.042466 | 0.042466 | 0.0 | 3.88 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.0807 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 50 Dangerous builds = 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 : 1115145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115145 -330.14242 -330.14242 85.034785 8.5720548 49.606792 196.92551 -330.14242 0 1115200 -330.1427 -330.1427 0.56269987 0.91318201 -0.50333547 1.2782531 -330.1427 0 1115300 -330.14271 -330.14271 -0.27132476 -0.23261582 -0.26635593 -0.31500252 -330.14271 0 1115400 -330.14271 -330.14271 -0.013677658 -0.05912765 0.033438295 -0.015343618 -330.14271 0 1115500 -330.14271 -330.14271 -0.00027861686 -0.00027841406 -0.00027836957 -0.00027906695 -330.14271 0 1115583 -330.14271 -330.14271 -9.6410476e-07 -3.92076e-07 -8.3916796e-07 -1.6610703e-06 -330.14271 0 Loop time of 0.34928 on 1 procs for 438 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 = -330.142417102 -330.142711154 -330.142711154 Force two-norm initial, final = 0.262166 2.35978e-09 Force max component initial, final = 0.244132 2.05924e-09 Final line search alpha, max atom move = 1 2.05924e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27924 | 0.27924 | 0.27924 | 0.0 | 79.95 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 3.84 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 7.16 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.03113 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 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 : 1115583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115583 -330.13516 -330.13516 21.898151 2.7703367 10.703765 52.220353 -330.13516 0 1115600 -330.13519 -330.13519 -0.81853547 -2.7307224 -1.2635984 1.5387143 -330.13519 0 1115700 -330.13519 -330.13519 0.36749907 0.69422122 -0.11418244 0.52245844 -330.13519 0 1115800 -330.13519 -330.13519 0.33402381 0.24426702 0.0010362379 0.75676817 -330.13519 0 1115900 -330.13519 -330.13519 0.30312267 0.29580512 -0.026506286 0.64006918 -330.13519 0 1116000 -330.13519 -330.13519 0.080438812 0.090982671 0.050458499 0.099875266 -330.13519 0 1116100 -330.13519 -330.13519 0.060886314 0.037132377 0.083300092 0.062226473 -330.13519 0 1116200 -330.13519 -330.13519 0.0077202352 0.014389466 0.0035842464 0.0051869928 -330.13519 0 1116300 -330.13519 -330.13519 -7.9751287e-06 -0.00020211173 0.00033832345 -0.0001601371 -330.13519 0 1116400 -330.13519 -330.13519 -5.1925053e-05 -0.00016825493 -0.00069117965 0.00070365942 -330.13519 0 1116500 -330.13519 -330.13519 1.2543825e-07 3.4207917e-06 1.6518723e-06 -4.6963493e-06 -330.13519 0 1116600 -330.13519 -330.13519 -5.2959331e-09 -7.6926266e-08 -6.1098528e-09 6.714832e-08 -330.13519 0 1116682 -330.13519 -330.13519 7.1684325e-09 6.0230705e-09 4.6015177e-09 1.0880709e-08 -330.13519 0 Loop time of 1.74908 on 1 procs for 1099 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 = -330.135157932 -330.135190379 -330.135190379 Force two-norm initial, final = 0.0704079 2.23778e-11 Force max component initial, final = 0.0647428 1.34899e-11 Final line search alpha, max atom move = 1 1.34899e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 88.16 Neigh | 0.0046396 | 0.0046396 | 0.0046396 | 0.0 | 0.27 Comm | 0.066079 | 0.066079 | 0.066079 | 0.0 | 3.78 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.017736 | 0.017736 | 0.017736 | 0.0 | 1.01 Other | | 0.1184 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 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 : 1116682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116682 -330.13937 -330.13937 -45.753023 -16.020168 -27.658959 -93.579941 -330.13937 0 1116700 -330.13944 -330.13944 8.8310914 8.9807347 8.8517085 8.6608311 -330.13944 0 1116800 -330.13944 -330.13944 1.471226 1.9696527 1.7320995 0.7119258 -330.13944 0 1116900 -330.13944 -330.13944 0.13345481 -0.13661644 0.39254933 0.14443155 -330.13944 0 1117000 -330.13945 -330.13945 0.15630039 -0.18075719 0.43549825 0.21416012 -330.13945 0 1117100 -330.13945 -330.13945 -0.0010917245 -0.0048015905 0.001886516 -0.00036009904 -330.13945 0 1117200 -330.13945 -330.13945 -0.0021139265 -0.0016831851 -0.0021885456 -0.0024700486 -330.13945 0 1117300 -330.13945 -330.13945 -0.00010988227 -0.00028495643 -0.00031450146 0.00026981107 -330.13945 0 1117400 -330.13945 -330.13945 -4.8334612e-07 -4.8082303e-07 -4.4387059e-07 -5.2534474e-07 -330.13945 0 1117500 -330.13945 -330.13945 1.3814967e-07 2.5236889e-07 -4.1551462e-08 2.0363158e-07 -330.13945 0 1117557 -330.13945 -330.13945 -8.1455084e-09 -7.0195123e-09 -9.1279496e-09 -8.2890634e-09 -330.13945 0 Loop time of 0.833106 on 1 procs for 875 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13936894 -330.139445043 -330.139445043 Force two-norm initial, final = 0.127821 2.1241e-11 Force max component initial, final = 0.116022 1.13165e-11 Final line search alpha, max atom move = 1 1.13165e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70187 | 0.70187 | 0.70187 | 0.0 | 84.25 Neigh | 0.024262 | 0.024262 | 0.024262 | 0.0 | 2.91 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.38 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.11 Other | | 0.08611 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1117557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117557 -330.15484 -330.15484 -103.61158 -16.256453 -64.54926 -230.02902 -330.15484 0 1117600 -330.15524 -330.15524 -4.3667883 -14.594432 9.4932596 -7.999192 -330.15524 0 1117700 -330.15525 -330.15525 0.25521258 -0.19467457 0.63566052 0.32465178 -330.15525 0 1117800 -330.15525 -330.15525 -0.40646417 -0.50935573 -1.1031429 0.39310608 -330.15525 0 1117900 -330.15525 -330.15525 -0.068426301 0.27954116 0.14701179 -0.63183185 -330.15525 0 1118000 -330.15525 -330.15525 0.010663549 -0.051341155 0.072306637 0.011025166 -330.15525 0 1118100 -330.15525 -330.15525 -0.020681124 -0.027842674 -0.017689376 -0.016511321 -330.15525 0 1118200 -330.15525 -330.15525 -0.00073932142 0.0050018594 -0.0041303597 -0.003089464 -330.15525 0 1118300 -330.15525 -330.15525 -3.1378286e-05 -0.00055367061 -0.00031737606 0.00077691181 -330.15525 0 1118400 -330.15525 -330.15525 -8.8377374e-08 -3.6144527e-07 -3.8644549e-07 4.8275863e-07 -330.15525 0 1118493 -330.15525 -330.15525 -2.5955066e-09 -1.8028233e-09 -2.5889092e-09 -3.3947874e-09 -330.15525 0 Loop time of 0.873634 on 1 procs for 936 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.15484217 -330.155251784 -330.155251784 Force two-norm initial, final = 0.30828 6.90225e-12 Force max component initial, final = 0.285184 4.2088e-12 Final line search alpha, max atom move = 1 4.2088e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74757 | 0.74757 | 0.74757 | 0.0 | 85.57 Neigh | 0.014613 | 0.014613 | 0.014613 | 0.0 | 1.67 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 2.46 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.11 Other | | 0.08883 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118493 -330.1809 -330.1809 -147.75074 9.0382772 -99.14636 -353.14415 -330.1809 0 1118500 -330.18167 -330.18167 21.650811 37.230964 2.7887428 24.932726 -330.18167 0 1118600 -330.18186 -330.18186 16.197298 21.240443 13.824865 13.526585 -330.18186 0 1118700 -330.18187 -330.18187 0.27360322 -0.67740028 0.90211009 0.59609986 -330.18187 0 1118800 -330.18187 -330.18187 1.3941935 2.4052656 0.84645317 0.93086184 -330.18187 0 1118900 -330.18187 -330.18187 -0.024860772 -0.025075482 -0.025683718 -0.023823116 -330.18187 0 1119000 -330.18187 -330.18187 0.00090731221 0.00011245608 0.00071944322 0.0018900373 -330.18187 0 1119100 -330.18187 -330.18187 0.0002040072 0.00017896377 0.00028658939 0.00014646843 -330.18187 0 1119200 -330.18187 -330.18187 1.0238711e-07 3.3511633e-06 1.4205849e-06 -4.4645869e-06 -330.18187 0 1119300 -330.18187 -330.18187 -1.0982483e-07 -1.0627394e-07 -1.1692426e-07 -1.0627628e-07 -330.18187 0 1119376 -330.18187 -330.18187 2.7230237e-09 1.3034552e-10 3.5865786e-09 4.452147e-09 -330.18187 0 Loop time of 0.949452 on 1 procs for 883 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180903188 -330.181867883 -330.181867883 Force two-norm initial, final = 0.471956 7.48994e-12 Force max component initial, final = 0.437781 5.51937e-12 Final line search alpha, max atom move = 1 5.51937e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77301 | 0.77301 | 0.77301 | 0.0 | 81.42 Neigh | 0.056885 | 0.056885 | 0.056885 | 0.0 | 5.99 Comm | 0.057065 | 0.057065 | 0.057065 | 0.0 | 6.01 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.06148 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119376 -330.21621 -330.21621 -180.23941 50.403005 -129.88783 -461.23339 -330.21621 0 1119400 -330.21773 -330.21773 20.314309 -12.10846 47.459924 25.591463 -330.21773 0 1119500 -330.21787 -330.21787 5.6453484 7.8308331 6.0132496 3.0919624 -330.21787 0 1119600 -330.21788 -330.21788 0.14070671 0.4660607 0.11534211 -0.15928269 -330.21788 0 1119700 -330.21788 -330.21788 0.0076148785 -0.0055544409 -0.0095803645 0.037979441 -330.21788 0 1119800 -330.21788 -330.21788 -0.00058585277 -0.00047282217 -0.00048158566 -0.00080315046 -330.21788 0 1119900 -330.21788 -330.21788 -8.7651937e-06 -8.9862036e-06 -8.1757128e-06 -9.1336646e-06 -330.21788 0 1119969 -330.21788 -330.21788 5.1654596e-07 -3.0659811e-06 2.9237117e-06 1.6919072e-06 -330.21788 0 Loop time of 0.987821 on 1 procs for 593 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216214992 -330.217876774 -330.217876774 Force two-norm initial, final = 0.618995 5.97971e-09 Force max component initial, final = 0.571706 3.79936e-09 Final line search alpha, max atom move = 1 3.79936e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75622 | 0.75622 | 0.75622 | 0.0 | 76.55 Neigh | 0.094509 | 0.094509 | 0.094509 | 0.0 | 9.57 Comm | 0.031849 | 0.031849 | 0.031849 | 0.0 | 3.22 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.1045 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119969 -330.25857 -330.25857 -204.4653 93.458065 -156.54638 -550.30758 -330.25857 0 1120000 -330.26085 -330.26085 -14.032367 -28.402597 -5.1630357 -8.5314686 -330.26085 0 1120100 -330.26096 -330.26096 -6.6310334 -13.64521 -8.2568633 2.0089734 -330.26096 0 1120200 -330.26097 -330.26097 0.028642869 0.021833596 -0.13348073 0.19757574 -330.26097 0 1120300 -330.26097 -330.26097 0.020817454 0.0076596533 0.020122735 0.034669973 -330.26097 0 1120400 -330.26097 -330.26097 0.0008423429 0.0013725213 0.00023855018 0.00091595719 -330.26097 0 1120500 -330.26097 -330.26097 -2.8714822e-08 7.5065622e-08 4.8577427e-08 -2.0978752e-07 -330.26097 0 1120600 -330.26097 -330.26097 2.0670956e-10 -4.4758932e-10 1.1008942e-09 -3.3176231e-11 -330.26097 0 1120636 -330.26097 -330.26097 1.1920876e-09 3.3748366e-09 -2.0428483e-09 2.2442744e-09 -330.26097 0 Loop time of 1.14511 on 1 procs for 667 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 = -330.258567966 -330.260968808 -330.260968808 Force two-norm initial, final = 0.743693 6.72705e-12 Force max component initial, final = 0.682013 4.1811e-12 Final line search alpha, max atom move = 1 4.1811e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88407 | 0.88407 | 0.88407 | 0.0 | 77.20 Neigh | 0.078182 | 0.078182 | 0.078182 | 0.0 | 6.83 Comm | 0.030699 | 0.030699 | 0.030699 | 0.0 | 2.68 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.1513 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120636 -330.30479 -330.30479 -222.20451 123.93888 -180.18458 -610.36783 -330.30479 0 1120700 -330.30775 -330.30775 -8.4287104 -4.2050047 1.0124408 -22.093567 -330.30775 0 1120800 -330.30781 -330.30781 -4.8081481 -1.4476592 -5.9028891 -7.0738959 -330.30781 0 1120900 -330.30781 -330.30781 0.078489231 0.13664199 -0.012797643 0.11162334 -330.30781 0 1121000 -330.30781 -330.30781 0.0036592202 0.0098365073 -0.0014808951 0.0026220483 -330.30781 0 1121100 -330.30781 -330.30781 0.003217541 0.0042732342 0.0021157483 0.0032636405 -330.30781 0 1121158 -330.30781 -330.30781 0.00017393775 3.7332343e-05 0.00024667978 0.00023780113 -330.30781 0 Loop time of 0.829863 on 1 procs for 522 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 = -330.30478818 -330.307813304 -330.307813304 Force two-norm initial, final = 0.830783 4.30072e-07 Force max component initial, final = 0.756322 3.05637e-07 Final line search alpha, max atom move = 1 3.05637e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 82.46 Neigh | 0.057032 | 0.057032 | 0.057032 | 0.0 | 6.87 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 1.78 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.0731 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121158 -330.35056 -330.35056 -227.72784 138.876 -199.50001 -622.55949 -330.35056 0 1121200 -330.35371 -330.35371 -23.993985 -59.893844 60.603498 -72.69161 -330.35371 0 1121300 -330.35384 -330.35384 -2.3184904 -2.8992691 -0.75963473 -3.2965673 -330.35384 0 1121400 -330.35384 -330.35384 0.015252611 -0.10729943 -0.22601708 0.37907434 -330.35384 0 1121500 -330.35384 -330.35384 -0.090755653 -0.071142033 -0.13463449 -0.066490436 -330.35384 0 1121600 -330.35384 -330.35384 -0.011998916 -0.010918319 -0.014898233 -0.010180195 -330.35384 0 1121627 -330.35384 -330.35384 -0.00027249879 -0.00078241494 0.0012446368 -0.0012797182 -330.35384 0 Loop time of 0.498801 on 1 procs for 469 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350557507 -330.353838332 -330.353838332 Force two-norm initial, final = 0.855796 2.48809e-06 Force max component initial, final = 0.771289 1.58573e-06 Final line search alpha, max atom move = 1 1.58573e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37416 | 0.37416 | 0.37416 | 0.0 | 75.01 Neigh | 0.048265 | 0.048265 | 0.048265 | 0.0 | 9.68 Comm | 0.012977 | 0.012977 | 0.012977 | 0.0 | 2.60 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.10 Other | | 0.06282 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 77 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 : 1121627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121627 -330.38993 -330.38993 -210.20544 143.07792 -209.79959 -563.89464 -330.38993 0 1121700 -330.39278 -330.39278 -10.804144 10.290409 -31.718075 -10.984765 -330.39278 0 1121800 -330.39282 -330.39282 -0.42753526 -0.027438671 -0.43465188 -0.82051521 -330.39282 0 1121900 -330.39282 -330.39282 0.69401549 0.17868991 1.1864879 0.71686866 -330.39282 0 1122000 -330.39282 -330.39282 -0.32971345 -0.43415207 -0.91488397 0.3598957 -330.39282 0 1122100 -330.39282 -330.39282 0.021825461 0.062852873 -0.017050986 0.019674497 -330.39282 0 1122183 -330.39282 -330.39282 -0.0034274328 -0.012567366 -0.00036715311 0.0026522209 -330.39282 0 Loop time of 0.964199 on 1 procs for 556 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 = -330.389932073 -330.39282162 -330.39282162 Force two-norm initial, final = 0.791473 1.74156e-05 Force max component initial, final = 0.698478 1.5559e-05 Final line search alpha, max atom move = 1 1.5559e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80005 | 0.80005 | 0.80005 | 0.0 | 82.98 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.92 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 2.89 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.07 Other | | 0.1073 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 70 Dangerous builds = 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 : 1122183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122183 -330.41528 -330.41528 -157.10145 141.56252 -203.64458 -409.22228 -330.41528 0 1122200 -330.41672 -330.41672 62.660334 93.879542 66.236986 27.864473 -330.41672 0 1122300 -330.41701 -330.41701 -6.1335616 6.7829843 -21.25482 -3.9288497 -330.41701 0 1122400 -330.41702 -330.41702 -0.54191162 -0.27157311 0.40354373 -1.7577055 -330.41702 0 1122500 -330.41702 -330.41702 -0.25219551 -0.24381731 -0.48016339 -0.032605841 -330.41702 0 1122600 -330.41702 -330.41702 -0.052247221 -0.0030457956 -0.27505423 0.12135837 -330.41702 0 1122700 -330.41702 -330.41702 0.022756629 0.049276564 0.10382146 -0.084828138 -330.41702 0 1122800 -330.41702 -330.41702 0.00027912351 0.0061384133 -0.0014191465 -0.0038818963 -330.41702 0 1122864 -330.41702 -330.41702 -0.00010557688 -0.00014075418 -0.00014750877 -2.8467686e-05 -330.41702 0 Loop time of 1.04325 on 1 procs for 681 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415275365 -330.4170217 -330.4170217 Force two-norm initial, final = 0.611301 3.37183e-07 Force max component initial, final = 0.506802 1.82692e-07 Final line search alpha, max atom move = 1 1.82692e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84516 | 0.84516 | 0.84516 | 0.0 | 81.01 Neigh | 0.084213 | 0.084213 | 0.084213 | 0.0 | 8.07 Comm | 0.037104 | 0.037104 | 0.037104 | 0.0 | 3.56 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.08 Other | | 0.07584 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122864 -330.41864 -330.41864 -52.216583 143.22354 -171.72712 -128.14617 -330.41864 0 1122900 -330.41898 -330.41898 -5.4997778 3.7544373 -15.048166 -5.2056047 -330.41898 0 1123000 -330.419 -330.419 -0.33812498 -0.2149185 -0.43016686 -0.36928957 -330.419 0 1123100 -330.419 -330.419 -1.1791735 0.54720299 -1.5833805 -2.5013431 -330.419 0 1123200 -330.41901 -330.41901 -0.22527476 -0.39222878 -0.28989621 0.0063007099 -330.41901 0 1123300 -330.41901 -330.41901 0.12975682 0.67826648 -0.56091352 0.27191751 -330.41901 0 1123400 -330.41901 -330.41901 0.19960625 0.099682748 0.50352977 -0.0043937774 -330.41901 0 1123500 -330.41901 -330.41901 0.069771378 0.043870403 0.11547536 0.049968369 -330.41901 0 1123600 -330.41901 -330.41901 0.02927108 0.020276924 0.029035053 0.038501264 -330.41901 0 1123700 -330.41901 -330.41901 4.2252555e-06 -8.6445991e-05 8.4957325e-05 1.4164432e-05 -330.41901 0 1123707 -330.41901 -330.41901 -3.3498906e-05 1.1891916e-05 1.6224634e-05 -0.00012861327 -330.41901 0 Loop time of 1.26695 on 1 procs for 843 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418641624 -330.419005495 -330.419005495 Force two-norm initial, final = 0.325386 1.68355e-07 Force max component initial, final = 0.212646 1.59266e-07 Final line search alpha, max atom move = 1 1.59266e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 83.33 Neigh | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.05 Comm | 0.036485 | 0.036485 | 0.036485 | 0.0 | 2.88 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.016575 | 0.016575 | 0.016575 | 0.0 | 1.31 Other | | 0.132 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1123707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123707 -330.3935 -330.3935 157.2226 199.07122 -115.97367 388.57025 -330.3935 0 1123800 -330.39496 -330.39496 1.3156356 1.8482859 1.9767064 0.12191452 -330.39496 0 1123900 -330.39496 -330.39496 1.1496755 -0.30897059 1.1972012 2.560796 -330.39496 0 1124000 -330.39496 -330.39496 0.44325662 0.74392178 0.075099477 0.5107486 -330.39496 0 1124100 -330.39496 -330.39496 -0.56236011 -2.1822031 -0.1348967 0.63001944 -330.39496 0 1124200 -330.39496 -330.39496 -0.10455 -0.036766242 -0.091923013 -0.18496075 -330.39496 0 1124300 -330.39496 -330.39496 -0.02545127 -0.027397964 0.00019798443 -0.04915383 -330.39496 0 1124400 -330.39496 -330.39496 -0.014429665 -0.029363799 0.0085864863 -0.022511681 -330.39496 0 1124500 -330.39496 -330.39496 -0.02084559 -0.023896914 -0.019659654 -0.018980203 -330.39496 0 1124600 -330.39496 -330.39496 -3.1770157e-05 -4.4181448e-05 -2.8775558e-05 -2.2353466e-05 -330.39496 0 1124623 -330.39496 -330.39496 0.00011577785 0.00013004478 0.00011502697 0.0001022618 -330.39496 0 Loop time of 1.39864 on 1 procs for 916 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.393497552 -330.394964931 -330.394964931 Force two-norm initial, final = 0.578246 2.50694e-07 Force max component initial, final = 0.481134 1.61026e-07 Final line search alpha, max atom move = 1 1.61026e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 84.82 Neigh | 0.035527 | 0.035527 | 0.035527 | 0.0 | 2.54 Comm | 0.053001 | 0.053001 | 0.053001 | 0.0 | 3.79 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.07 Other | | 0.1226 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1124623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124623 -330.33913 -330.33913 358.80065 235.57093 -62.22906 903.06007 -330.33913 0 1124700 -330.34504 -330.34504 -1.2731226 -4.3672679 -0.71024172 1.2581419 -330.34504 0 1124800 -330.34512 -330.34512 0.025887246 0.089546997 0.0027161786 -0.014601437 -330.34512 0 1124900 -330.34512 -330.34512 -1.0254837 -0.14129712 -1.5655197 -1.3696344 -330.34512 0 1125000 -330.34512 -330.34512 0.12703818 0.80602927 -0.091132746 -0.33378199 -330.34512 0 1125100 -330.34512 -330.34512 -0.0011931104 -0.0038657764 -0.0047059027 0.0049923481 -330.34512 0 1125200 -330.34512 -330.34512 0.00029122479 -1.07003e-05 0.00031067343 0.00057370123 -330.34512 0 1125232 -330.34512 -330.34512 -0.00042089797 -0.00051476961 -0.00058530409 -0.0001626202 -330.34512 0 Loop time of 0.838223 on 1 procs for 609 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339134663 -330.345122717 -330.345122717 Force two-norm initial, final = 1.20118 9.88251e-07 Force max component initial, final = 1.11832 7.25139e-07 Final line search alpha, max atom move = 1 7.25139e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67873 | 0.67873 | 0.67873 | 0.0 | 80.97 Neigh | 0.079541 | 0.079541 | 0.079541 | 0.0 | 9.49 Comm | 0.018921 | 0.018921 | 0.018921 | 0.0 | 2.26 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.08 Other | | 0.06022 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 91 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125232 -330.26563 -330.26563 449.60598 190.41201 -15.975453 1174.3814 -330.26563 0 1125300 -330.27498 -330.27498 -10.995398 -18.92622 -7.2408931 -6.8190817 -330.27498 0 1125400 -330.27509 -330.27509 0.29167008 -0.94602463 0.41463389 1.406401 -330.27509 0 1125500 -330.27509 -330.27509 0.59564368 -0.40018124 0.34204486 1.8450674 -330.27509 0 1125600 -330.27509 -330.27509 1.0985097 0.33652858 1.1812836 1.7777169 -330.27509 0 1125700 -330.27509 -330.27509 -0.022075146 -0.036056643 -0.017070893 -0.013097901 -330.27509 0 1125800 -330.27509 -330.27509 -0.0025653778 -0.0091426539 0.017921002 -0.016474482 -330.27509 0 1125900 -330.27509 -330.27509 -0.00081404113 -0.0010732593 -0.0012813596 -8.750451e-05 -330.27509 0 1126000 -330.27509 -330.27509 2.6479653e-05 6.3583363e-05 -7.3929332e-05 8.9784929e-05 -330.27509 0 1126100 -330.27509 -330.27509 1.6168273e-09 4.8806242e-09 -4.5349562e-09 4.504814e-09 -330.27509 0 1126144 -330.27509 -330.27509 -5.1102687e-10 -4.5283089e-09 1.2615039e-09 1.7337244e-09 -330.27509 0 Loop time of 1.55343 on 1 procs for 912 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265626673 -330.275090272 -330.275090272 Force two-norm initial, final = 1.53059 9.34971e-12 Force max component initial, final = 1.4547 5.61173e-12 Final line search alpha, max atom move = 1 5.61173e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 83.95 Neigh | 0.09267 | 0.09267 | 0.09267 | 0.0 | 5.97 Comm | 0.04392 | 0.04392 | 0.04392 | 0.0 | 2.83 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.08 Other | | 0.1114 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126144 -330.18174 -330.18174 477.939 118.47656 16.839336 1298.5011 -330.18174 0 1126200 -330.19259 -330.19259 -0.4037041 -65.284412 3.4799708 60.593329 -330.19259 0 1126300 -330.19285 -330.19285 -0.86200335 -2.3001993 1.4506783 -1.7364891 -330.19285 0 1126400 -330.19286 -330.19286 0.72185707 1.6478069 -0.39766113 0.91542549 -330.19286 0 1126500 -330.19286 -330.19286 1.9555998 2.2832359 1.8599821 1.7235813 -330.19286 0 1126600 -330.19286 -330.19286 1.4105282 1.2743086 1.1373127 1.8199633 -330.19286 0 1126700 -330.19286 -330.19286 -0.091708406 -0.17326328 -0.13913097 0.037269036 -330.19286 0 1126800 -330.19286 -330.19286 0.0026097007 0.076502124 0.046163971 -0.11483699 -330.19286 0 1126900 -330.19286 -330.19286 0.12193717 0.095494069 0.14915509 0.12116233 -330.19286 0 1127000 -330.19286 -330.19286 0.036650861 0.043115056 0.019692797 0.047144731 -330.19286 0 1127100 -330.19286 -330.19286 0.0041889702 0.002976783 0.005143897 0.0044462306 -330.19286 0 1127200 -330.19286 -330.19286 1.2934771e-07 -2.4072253e-06 8.3536893e-06 -5.5584209e-06 -330.19286 0 1127300 -330.19286 -330.19286 -2.2014655e-08 1.6438901e-08 -8.0655736e-08 -1.8271299e-09 -330.19286 0 1127346 -330.19286 -330.19286 1.0828287e-08 1.190235e-08 1.1930559e-08 8.6519524e-09 -330.19286 0 Loop time of 1.74206 on 1 procs for 1202 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 = -330.181737834 -330.192856268 -330.192856268 Force two-norm initial, final = 1.67849 2.66989e-11 Force max component initial, final = 1.60895 1.47884e-11 Final line search alpha, max atom move = 1 1.47884e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 82.96 Neigh | 0.051013 | 0.051013 | 0.051013 | 0.0 | 2.93 Comm | 0.074316 | 0.074316 | 0.074316 | 0.0 | 4.27 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.08 Other | | 0.17 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127346 -330.0943 -330.0943 471.65193 47.981835 35.326205 1331.6478 -330.0943 0 1127400 -330.10544 -330.10544 -2.5248035 2.9358152 -2.5548864 -7.9553393 -330.10544 0 1127500 -330.10561 -330.10561 0.38029612 3.3919235 1.746148 -3.9971831 -330.10561 0 1127600 -330.10562 -330.10562 0.34205229 -0.74228378 1.4062031 0.3622375 -330.10562 0 1127700 -330.10562 -330.10562 -0.003173801 -0.0048719094 -0.0032483319 -0.0014011617 -330.10562 0 1127800 -330.10562 -330.10562 0.00037316497 0.00029646322 0.00051267272 0.00031035896 -330.10562 0 1127900 -330.10562 -330.10562 3.5392215e-06 1.2382487e-06 -1.4285784e-06 1.0807994e-05 -330.10562 0 1127983 -330.10562 -330.10562 -8.9672637e-08 -7.2947632e-08 -7.6529531e-08 -1.1954075e-07 -330.10562 0 Loop time of 0.653684 on 1 procs for 637 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 = -330.094303614 -330.105615382 -330.105615382 Force two-norm initial, final = 1.71541 2.43802e-10 Force max component initial, final = 1.65057 1.48135e-10 Final line search alpha, max atom move = 1 1.48135e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53006 | 0.53006 | 0.53006 | 0.0 | 81.09 Neigh | 0.045825 | 0.045825 | 0.045825 | 0.0 | 7.01 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.01 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.11 Other | | 0.0573 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127983 -330.00864 -330.00864 450.12085 -1.0025082 46.252955 1305.1121 -330.00864 0 1128000 -330.01836 -330.01836 -97.849891 -18.783613 -173.42236 -101.3437 -330.01836 0 1128100 -330.01917 -330.01917 13.653523 22.92517 18.231585 -0.19618673 -330.01917 0 1128200 -330.01917 -330.01917 -3.4148223 -2.6887946 -4.12555 -3.4301221 -330.01917 0 1128300 -330.01918 -330.01918 0.68604443 0.67167282 1.126434 0.2600265 -330.01918 0 1128400 -330.01918 -330.01918 -0.14983068 0.23979443 -0.5559981 -0.13328838 -330.01918 0 1128500 -330.01918 -330.01918 -0.016188714 -0.021086117 -0.0041724484 -0.023307578 -330.01918 0 1128600 -330.01918 -330.01918 -0.00013738468 -0.00019455416 -0.00017070318 -4.689671e-05 -330.01918 0 1128655 -330.01918 -330.01918 9.070707e-06 -0.00010341889 2.003138e-05 0.00011059963 -330.01918 0 Loop time of 0.876526 on 1 procs for 672 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.008641453 -330.019176801 -330.019176801 Force two-norm initial, final = 1.67935 1.91597e-07 Force max component initial, final = 1.61824 1.37106e-07 Final line search alpha, max atom move = 1 1.37106e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68337 | 0.68337 | 0.68337 | 0.0 | 77.96 Neigh | 0.081296 | 0.081296 | 0.081296 | 0.0 | 9.27 Comm | 0.036364 | 0.036364 | 0.036364 | 0.0 | 4.15 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.07453 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128655 -329.92896 -329.92896 421.16255 -23.112211 53.128993 1233.4709 -329.92896 0 1128700 -329.93787 -329.93787 25.800659 -6.5431878 58.958306 24.986857 -329.93787 0 1128800 -329.9381 -329.9381 -2.5243888 -3.3575282 -5.0615072 0.84586899 -329.9381 0 1128900 -329.93811 -329.93811 -0.36328134 -0.055714263 -0.88833961 -0.14579014 -329.93811 0 1129000 -329.93811 -329.93811 0.58848694 1.2455232 0.71650434 -0.19656671 -329.93811 0 1129100 -329.93811 -329.93811 0.062298477 0.074236431 0.050941159 0.061717841 -329.93811 0 1129125 -329.93811 -329.93811 -0.0074196676 0.042453521 -0.020033529 -0.044678995 -329.93811 0 Loop time of 0.61559 on 1 procs for 470 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 = -329.928960114 -329.938113829 -329.938113829 Force two-norm initial, final = 1.58654 8.08068e-05 Force max component initial, final = 1.52993 5.5408e-05 Final line search alpha, max atom move = 1 5.5408e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46308 | 0.46308 | 0.46308 | 0.0 | 75.23 Neigh | 0.060467 | 0.060467 | 0.060467 | 0.0 | 9.82 Comm | 0.015698 | 0.015698 | 0.015698 | 0.0 | 2.55 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.07567 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129125 -329.96298 -329.96298 -119.83923 -41.780279 35.244444 -352.98185 -329.96298 0 1129200 -329.96378 -329.96378 -0.86348145 -1.1693843 -0.6693659 -0.75169412 -329.96378 0 1129300 -329.96379 -329.96379 2.2483494 3.6917083 0.32756382 2.725776 -329.96379 0 1129400 -329.96379 -329.96379 0.16222026 0.0062100721 0.15754629 0.32290442 -329.96379 0 1129500 -329.96379 -329.96379 0.00053740798 0.0010294192 -0.0043164241 0.0048992288 -329.96379 0 1129600 -329.96379 -329.96379 4.158567e-05 0.00010901129 2.9860456e-05 -1.411474e-05 -329.96379 0 1129700 -329.96379 -329.96379 1.1247383e-06 1.0715123e-06 8.8325993e-07 1.4194428e-06 -329.96379 0 1129751 -329.96379 -329.96379 -1.3149683e-08 -1.0824886e-08 -1.5493919e-08 -1.3130246e-08 -329.96379 0 Loop time of 0.972737 on 1 procs for 626 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962982968 -329.963787857 -329.963787857 Force two-norm initial, final = 0.457453 3.35834e-11 Force max component initial, final = 0.437968 1.92211e-11 Final line search alpha, max atom move = 1 1.92211e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78056 | 0.78056 | 0.78056 | 0.0 | 80.24 Neigh | 0.018209 | 0.018209 | 0.018209 | 0.0 | 1.87 Comm | 0.058488 | 0.058488 | 0.058488 | 0.0 | 6.01 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.08 Other | | 0.1146 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1129751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129751 -329.88455 -329.88455 370.50421 -42.437033 52.926366 1101.0233 -329.88455 0 1129800 -329.8916 -329.8916 -12.496396 -43.108173 23.425195 -17.806211 -329.8916 0 1129900 -329.89175 -329.89175 4.9553654 -1.1100717 -0.030431456 16.006599 -329.89175 0 1130000 -329.89176 -329.89176 0.78114412 0.87292634 1.0201203 0.4503857 -329.89176 0 1130100 -329.89176 -329.89176 0.22780329 0.44508 0.12510236 0.11322751 -329.89176 0 1130200 -329.89176 -329.89176 0.0098080943 0.014794289 0.017373817 -0.0027438226 -329.89176 0 1130300 -329.89176 -329.89176 -3.4166559e-05 0.00083224281 0.00046662895 -0.0014013714 -329.89176 0 1130400 -329.89176 -329.89176 6.5309017e-07 -4.5424998e-07 -1.2147916e-06 3.6283121e-06 -329.89176 0 1130500 -329.89176 -329.89176 1.8289169e-08 -2.7412077e-08 1.6366826e-08 6.5912759e-08 -329.89176 0 1130561 -329.89176 -329.89176 -1.0875256e-08 -1.4594406e-08 -1.1896059e-08 -6.1353023e-09 -329.89176 0 Loop time of 1.43943 on 1 procs for 810 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 = -329.884550996 -329.891757568 -329.891757568 Force two-norm initial, final = 1.41654 2.46258e-11 Force max component initial, final = 1.36597 1.81151e-11 Final line search alpha, max atom move = 1 1.81151e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1421 | 1.1421 | 1.1421 | 0.0 | 79.34 Neigh | 0.066799 | 0.066799 | 0.066799 | 0.0 | 4.64 Comm | 0.05572 | 0.05572 | 0.05572 | 0.0 | 3.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1738 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130561 -329.82395 -329.82395 320.33661 -50.077893 44.950287 966.13744 -329.82395 0 1130600 -329.82925 -329.82925 62.473962 66.315176 67.200839 53.905871 -329.82925 0 1130700 -329.82939 -329.82939 -0.09759119 -3.9580618 2.1998 1.4654882 -329.82939 0 1130800 -329.82939 -329.82939 -0.61778213 -1.6402591 0.43827467 -0.651362 -329.82939 0 1130900 -329.82939 -329.82939 -0.38934692 -0.16941608 -0.62762425 -0.37100044 -329.82939 0 1131000 -329.82939 -329.82939 0.14860248 0.43988155 -0.0010584103 0.0069843003 -329.82939 0 1131100 -329.82939 -329.82939 0.081965735 -0.0079550854 0.13736181 0.11649048 -329.82939 0 1131200 -329.82939 -329.82939 0.099791226 7.2174441e-05 0.16600067 0.13330084 -329.82939 0 1131300 -329.82939 -329.82939 -0.019715953 -0.022681382 -0.017506014 -0.018960462 -329.82939 0 1131400 -329.82939 -329.82939 5.2088472e-06 1.119636e-05 8.6653063e-06 -4.2351243e-06 -329.82939 0 1131500 -329.82939 -329.82939 1.2164133e-07 -4.6469633e-07 8.2105702e-08 7.4751463e-07 -329.82939 0 1131600 -329.82939 -329.82939 1.3821881e-09 1.1398416e-09 3.5858107e-10 2.6481415e-09 -329.82939 0 1131611 -329.82939 -329.82939 2.0140944e-10 7.5276368e-10 -1.6972077e-09 1.5486723e-09 -329.82939 0 Loop time of 1.38799 on 1 procs for 1050 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.823949098 -329.829394505 -329.829394505 Force two-norm initial, final = 1.24283 4.00211e-12 Force max component initial, final = 1.19899 2.10677e-12 Final line search alpha, max atom move = 1 2.10677e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 83.52 Neigh | 0.07335 | 0.07335 | 0.07335 | 0.0 | 5.28 Comm | 0.04024 | 0.04024 | 0.04024 | 0.0 | 2.90 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.08 Other | | 0.1138 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131611 -329.77341 -329.77341 260.1175 -60.618453 32.637779 808.33318 -329.77341 0 1131700 -329.77712 -329.77712 -2.0081989 -3.3116818 -3.3960075 0.6830926 -329.77712 0 1131800 -329.77717 -329.77717 -4.9406141 -6.0810608 0.091277646 -8.832059 -329.77717 0 1131900 -329.77718 -329.77718 -2.4806935 -1.2279212 -4.9991169 -1.2150425 -329.77718 0 1132000 -329.77718 -329.77718 -0.72951361 -1.0670751 -0.89690579 -0.22455992 -329.77718 0 1132100 -329.77718 -329.77718 -0.32954454 0.036054583 -0.2355931 -0.78909509 -329.77718 0 1132200 -329.77718 -329.77718 -0.15943386 -0.2950781 -0.28115468 0.097931214 -329.77718 0 1132300 -329.77718 -329.77718 -0.069821948 -0.022088935 -0.0045203264 -0.18285658 -329.77718 0 1132400 -329.77718 -329.77718 -0.015356771 -0.018895197 -0.011094272 -0.016080845 -329.77718 0 1132500 -329.77718 -329.77718 -3.6083603e-05 -8.413232e-05 7.6005792e-05 -0.00010012428 -329.77718 0 1132517 -329.77718 -329.77718 -3.1109243e-05 -4.6302293e-05 -2.1754724e-05 -2.5270711e-05 -329.77718 0 Loop time of 1.49382 on 1 procs for 906 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773413868 -329.777179221 -329.777179221 Force two-norm initial, final = 1.04056 7.303e-08 Force max component initial, final = 1.00342 5.74969e-08 Final line search alpha, max atom move = 1 5.74969e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.263 | 1.263 | 1.263 | 0.0 | 84.55 Neigh | 0.082758 | 0.082758 | 0.082758 | 0.0 | 5.54 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 2.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.07 Other | | 0.1058 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132517 -329.73264 -329.73264 201.97383 -58.375165 21.772677 642.52398 -329.73264 0 1132600 -329.73499 -329.73499 -9.9744954 -4.6728603 -11.980353 -13.270272 -329.73499 0 1132700 -329.73501 -329.73501 0.34784136 0.31666029 0.40529473 0.32156905 -329.73501 0 1132800 -329.73501 -329.73501 0.099831947 0.06391418 -0.0087095044 0.24429117 -329.73501 0 1132900 -329.73501 -329.73501 0.0018194381 -0.0018317311 -0.0010042931 0.0082943384 -329.73501 0 1133000 -329.73501 -329.73501 0.00025161721 0.00088446827 0.0012329437 -0.0013625603 -329.73501 0 1133100 -329.73501 -329.73501 2.9504686e-05 4.2850386e-05 0.00028502938 -0.00023936571 -329.73501 0 1133200 -329.73501 -329.73501 1.3103167e-05 -5.3730036e-05 0.00011997209 -2.6932556e-05 -329.73501 0 1133300 -329.73501 -329.73501 -4.1540346e-07 -8.3630442e-07 -6.392891e-07 2.2938315e-07 -329.73501 0 1133314 -329.73501 -329.73501 -2.5121539e-08 -5.0825506e-08 -2.6878949e-08 2.3398372e-09 -329.73501 0 Loop time of 0.765587 on 1 procs for 797 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732636974 -329.735005704 -329.735005704 Force two-norm initial, final = 0.827787 1.05973e-10 Force max component initial, final = 0.79777 6.31229e-11 Final line search alpha, max atom move = 1 6.31229e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65865 | 0.65865 | 0.65865 | 0.0 | 86.03 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 3.61 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 2.57 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.09 Other | | 0.05874 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133314 -329.70164 -329.70164 152.38751 -34.613638 14.139787 477.63638 -329.70164 0 1133400 -329.70295 -329.70295 -3.1203229 3.5185047 -1.5931456 -11.286328 -329.70295 0 1133500 -329.70295 -329.70295 0.041034681 0.12671413 0.079029816 -0.082639905 -329.70295 0 1133600 -329.70295 -329.70295 0.1453834 0.2669751 0.14461265 0.024562442 -329.70295 0 1133700 -329.70295 -329.70295 -0.23591727 -0.22982406 -0.21895154 -0.2589762 -329.70295 0 1133800 -329.70295 -329.70295 8.3106112e-05 0.0001074211 9.9092943e-05 4.2804296e-05 -329.70295 0 1133900 -329.70295 -329.70295 1.4967472e-06 1.7066507e-06 1.8334015e-06 9.5018928e-07 -329.70295 0 1134000 -329.70295 -329.70295 -6.2608e-08 -5.7994026e-08 -7.4245822e-08 -5.5584152e-08 -329.70295 0 1134075 -329.70295 -329.70295 3.5981538e-09 -5.3956719e-09 6.0453699e-09 1.0144763e-08 -329.70295 0 Loop time of 0.771892 on 1 procs for 761 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 = -329.701638416 -329.702954467 -329.702954467 Force two-norm initial, final = 0.614468 1.93707e-11 Force max component initial, final = 0.593145 1.25974e-11 Final line search alpha, max atom move = 1 1.25974e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59986 | 0.59986 | 0.59986 | 0.0 | 77.71 Neigh | 0.056371 | 0.056371 | 0.056371 | 0.0 | 7.30 Comm | 0.030451 | 0.030451 | 0.030451 | 0.0 | 3.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.08435 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134075 -329.68098 -329.68098 107.07283 -1.2453214 8.6076273 313.85617 -329.68098 0 1134100 -329.68153 -329.68153 3.6532014 9.853033 -4.9510573 6.0576286 -329.68153 0 1134200 -329.68156 -329.68156 1.2240211 0.3585021 3.5816367 -0.26807554 -329.68156 0 1134300 -329.68156 -329.68156 -0.067767465 -0.034926492 -0.014939911 -0.15343599 -329.68156 0 1134400 -329.68156 -329.68156 -0.013486205 0.0068866532 -0.043647441 -0.003697828 -329.68156 0 1134500 -329.68156 -329.68156 0.00011153659 -0.00034287872 0.00026383695 0.00041365152 -329.68156 0 1134600 -329.68156 -329.68156 0.0016714425 0.0031445873 -7.4660852e-05 0.0019444011 -329.68156 0 1134700 -329.68156 -329.68156 3.9186958e-06 7.9591539e-06 7.2499972e-07 3.0719337e-06 -329.68156 0 1134800 -329.68156 -329.68156 5.1771357e-07 3.8594249e-07 6.9073514e-07 4.7646307e-07 -329.68156 0 1134892 -329.68156 -329.68156 -1.2461046e-08 2.1144653e-07 -1.9977479e-07 -4.9054883e-08 -329.68156 0 Loop time of 0.730784 on 1 procs for 817 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.680975762 -329.681556579 -329.681556579 Force two-norm initial, final = 0.402971 3.68941e-10 Force max component initial, final = 0.389809 2.62644e-10 Final line search alpha, max atom move = 1 2.62644e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63729 | 0.63729 | 0.63729 | 0.0 | 87.21 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.33 Comm | 0.01858 | 0.01858 | 0.01858 | 0.0 | 2.54 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.11 Other | | 0.05696 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1134892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134892 -329.67136 -329.67136 53.798822 12.402893 3.6399628 145.35361 -329.67136 0 1134900 -329.67146 -329.67146 38.570182 76.663577 33.848876 5.1980939 -329.67146 0 1135000 -329.6715 -329.6715 1.1494961 0.62610525 2.2769958 0.54538734 -329.6715 0 1135100 -329.6715 -329.6715 0.5180459 0.71615257 1.0363582 -0.19837307 -329.6715 0 1135200 -329.6715 -329.6715 0.23256786 0.31637129 0.31824849 0.063083804 -329.6715 0 1135300 -329.6715 -329.6715 -0.0068685686 -0.010337779 -0.0043959673 -0.005871959 -329.6715 0 1135398 -329.6715 -329.6715 -0.00014849574 0.0015467112 -0.00077543854 -0.0012167599 -329.6715 0 Loop time of 0.852526 on 1 procs for 506 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 = -329.671364367 -329.671502059 -329.671502059 Force two-norm initial, final = 0.187818 7.74656e-06 Force max component initial, final = 0.180546 1.92127e-06 Final line search alpha, max atom move = 1 1.92127e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68666 | 0.68666 | 0.68666 | 0.0 | 80.54 Neigh | 0.023609 | 0.023609 | 0.023609 | 0.0 | 2.77 Comm | 0.045407 | 0.045407 | 0.045407 | 0.0 | 5.33 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.06 Other | | 0.0962 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135398 -329.67314 -329.67314 -10.146766 -1.93771 -1.1943645 -27.308224 -329.67314 0 1135400 -329.67314 -329.67314 -5.1596289 -10.569101 -10.826822 5.9170363 -329.67314 0 1135500 -329.67316 -329.67316 -0.55248979 -0.93018153 -0.36491822 -0.36236961 -329.67316 0 1135600 -329.67316 -329.67316 -0.63152244 -0.38045298 -1.0428885 -0.47122579 -329.67316 0 1135700 -329.67316 -329.67316 -0.17272935 -0.26354698 0.071662511 -0.32630357 -329.67316 0 1135800 -329.67316 -329.67316 0.034125713 0.31924752 0.17502522 -0.3918956 -329.67316 0 1135868 -329.67316 -329.67316 0.0047714442 -0.0088789025 -0.016164999 0.039358234 -329.67316 0 Loop time of 0.791532 on 1 procs for 470 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 = -329.673143264 -329.673161328 -329.673161328 Force two-norm initial, final = 0.0383469 5.42264e-05 Force max component initial, final = 0.0339217 4.889e-05 Final line search alpha, max atom move = 1 4.889e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68181 | 0.68181 | 0.68181 | 0.0 | 86.14 Neigh | 0.0046723 | 0.0046723 | 0.0046723 | 0.0 | 0.59 Comm | 0.011722 | 0.011722 | 0.011722 | 0.0 | 1.48 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.09273 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1135868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135868 -329.68621 -329.68621 -69.48646 -10.893424 -5.5173544 -192.0486 -329.68621 0 1135900 -329.68643 -329.68643 6.4924594 3.6888013 22.810615 -7.0220381 -329.68643 0 1136000 -329.68644 -329.68644 -0.50841135 -0.30783097 -0.64612809 -0.57127499 -329.68644 0 1136100 -329.68644 -329.68644 -0.4292709 -0.84916533 -0.22316041 -0.21548696 -329.68644 0 1136200 -329.68644 -329.68644 -0.14776541 0.1120351 -0.20388807 -0.35144326 -329.68644 0 1136300 -329.68644 -329.68644 -0.00082550493 -0.00494295 -0.0082480234 0.010714459 -329.68644 0 1136400 -329.68644 -329.68644 -0.0027386281 -0.0025467868 -0.0031458411 -0.0025232564 -329.68644 0 1136500 -329.68644 -329.68644 -3.6933674e-06 -9.2962259e-06 -5.930025e-06 4.1461485e-06 -329.68644 0 1136600 -329.68644 -329.68644 6.5927218e-09 4.7334191e-08 5.4620938e-08 -8.2176963e-08 -329.68644 0 1136681 -329.68644 -329.68644 -7.556424e-08 -7.1619846e-08 -1.6171602e-07 6.643151e-09 -329.68644 0 Loop time of 0.935975 on 1 procs for 813 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686207753 -329.686443757 -329.686443757 Force two-norm initial, final = 0.247288 2.20375e-10 Force max component initial, final = 0.238556 2.00863e-10 Final line search alpha, max atom move = 1 2.00863e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79933 | 0.79933 | 0.79933 | 0.0 | 85.40 Neigh | 0.04221 | 0.04221 | 0.04221 | 0.0 | 4.51 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 2.00 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.07487 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 1136681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136681 -329.71008 -329.71008 -113.79662 9.3493007 -9.1516202 -341.58753 -329.71008 0 1136700 -329.71076 -329.71076 -18.803309 37.512986 -30.709717 -63.213195 -329.71076 0 1136800 -329.71081 -329.71081 2.1240896 3.7509618 4.2108671 -1.58956 -329.71081 0 1136900 -329.71081 -329.71081 0.053387066 -0.031477255 0.20227307 -0.010634615 -329.71081 0 1137000 -329.71081 -329.71081 0.05102355 -0.18267867 0.2173054 0.11844392 -329.71081 0 1137100 -329.71081 -329.71081 0.061853809 0.074203034 -0.12401317 0.23537156 -329.71081 0 1137200 -329.71081 -329.71081 0.0004246767 -0.0038833491 0.002588743 0.0025686362 -329.71081 0 1137300 -329.71081 -329.71081 -9.4552648e-05 -9.2958799e-05 -0.00010835428 -8.2344864e-05 -329.71081 0 1137400 -329.71081 -329.71081 2.5204617e-09 -2.8126558e-08 1.6803263e-08 1.888468e-08 -329.71081 0 1137491 -329.71081 -329.71081 -1.3121018e-08 -3.6896701e-08 1.8541475e-08 -2.1007827e-08 -329.71081 0 Loop time of 0.814936 on 1 procs for 810 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.71007913 -329.710814228 -329.710814228 Force two-norm initial, final = 0.438845 5.90209e-11 Force max component initial, final = 0.424281 4.58231e-11 Final line search alpha, max atom move = 1 4.58231e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6754 | 0.6754 | 0.6754 | 0.0 | 82.88 Neigh | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.93 Comm | 0.020605 | 0.020605 | 0.020605 | 0.0 | 2.53 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.10 Other | | 0.09408 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1137491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137491 -329.74409 -329.74409 -151.85758 39.774016 -13.134843 -482.21191 -329.74409 0 1137500 -329.74528 -329.74528 -31.282263 -27.774972 -61.999991 -4.071828 -329.74528 0 1137600 -329.74558 -329.74558 -0.14343572 -0.17922861 0.39126838 -0.64234693 -329.74558 0 1137700 -329.74558 -329.74558 0.0014467227 -0.092495448 -0.15597779 0.2528134 -329.74558 0 1137800 -329.74558 -329.74558 0.17713313 0.31272355 0.16560383 0.053072021 -329.74558 0 1137900 -329.74558 -329.74558 -0.027242468 0.0048508979 -0.14611863 0.059540329 -329.74558 0 1138000 -329.74558 -329.74558 -0.0086846175 -0.011490064 -0.0056173226 -0.0089464657 -329.74558 0 1138100 -329.74558 -329.74558 -0.0016987839 -0.0010996008 -0.00085107409 -0.0031456769 -329.74558 0 1138200 -329.74558 -329.74558 -0.00017835659 3.7231064e-05 -0.00011369839 -0.00045860244 -329.74558 0 1138300 -329.74558 -329.74558 -7.7430454e-08 -4.146587e-08 -1.4092895e-07 -4.9896543e-08 -329.74558 0 1138332 -329.74558 -329.74558 -5.3626039e-09 -5.4095148e-09 -7.1935163e-09 -3.4847807e-09 -329.74558 0 Loop time of 0.768741 on 1 procs for 841 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744088344 -329.74557739 -329.74557739 Force two-norm initial, final = 0.621076 1.42096e-11 Force max component initial, final = 0.598887 8.93281e-12 Final line search alpha, max atom move = 1 8.93281e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66117 | 0.66117 | 0.66117 | 0.0 | 86.01 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 3.39 Comm | 0.020069 | 0.020069 | 0.020069 | 0.0 | 2.61 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.10 Other | | 0.06049 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138332 -329.7879 -329.7879 -196.28565 53.453695 -19.432918 -622.87773 -329.7879 0 1138400 -329.79041 -329.79041 -0.87311799 -1.5115569 21.508724 -22.616521 -329.79041 0 1138500 -329.79044 -329.79044 2.2547672 2.4880136 2.02718 2.2491081 -329.79044 0 1138600 -329.79044 -329.79044 0.9158037 0.46965955 1.8811233 0.39662821 -329.79044 0 1138700 -329.79044 -329.79044 0.021165483 -0.081987598 0.066250201 0.079233846 -329.79044 0 1138750 -329.79044 -329.79044 0.0094774116 -0.00029719344 0.01565596 0.013073468 -329.79044 0 Loop time of 0.344423 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787904873 -329.790443572 -329.790443572 Force two-norm initial, final = 0.802271 2.5522e-05 Force max component initial, final = 0.77348 1.94379e-05 Final line search alpha, max atom move = 1 1.94379e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27099 | 0.27099 | 0.27099 | 0.0 | 78.68 Neigh | 0.031007 | 0.031007 | 0.031007 | 0.0 | 9.00 Comm | 0.011869 | 0.011869 | 0.011869 | 0.0 | 3.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.12 Other | | 0.03008 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138750 -329.84181 -329.84181 -249.42162 45.343158 -29.220064 -764.38795 -329.84181 0 1138800 -329.84558 -329.84558 -12.442592 -18.739047 -13.422498 -5.1662318 -329.84558 0 1138900 -329.84572 -329.84572 0.98858655 3.3905383 -0.73912219 0.31434351 -329.84572 0 1139000 -329.84572 -329.84572 0.23734132 1.38139 -0.50725047 -0.16211556 -329.84572 0 1139100 -329.84572 -329.84572 0.20893817 -0.27482551 1.1003443 -0.19870431 -329.84572 0 1139200 -329.84572 -329.84572 -0.043841822 -0.060211555 -0.10699509 0.035681177 -329.84572 0 1139300 -329.84572 -329.84572 -0.00014355832 0.00021784166 -0.00030113058 -0.00034738604 -329.84572 0 1139328 -329.84572 -329.84572 -6.4261447e-05 0.00041091614 -0.0027846519 0.0021809514 -329.84572 0 Loop time of 0.831463 on 1 procs for 578 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.841808382 -329.84572247 -329.84572247 Force two-norm initial, final = 0.982641 4.42826e-06 Force max component initial, final = 0.949032 3.45651e-06 Final line search alpha, max atom move = 1 3.45651e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69641 | 0.69641 | 0.69641 | 0.0 | 83.76 Neigh | 0.059414 | 0.059414 | 0.059414 | 0.0 | 7.15 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 1.85 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.05953 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139328 -329.90636 -329.90636 -302.42812 29.186953 -40.277738 -896.19356 -329.90636 0 1139400 -329.91178 -329.91178 10.50913 10.972099 -0.4569824 21.012274 -329.91178 0 1139500 -329.91188 -329.91188 -0.33830171 0.48424713 0.55053867 -2.0496909 -329.91188 0 1139600 -329.91188 -329.91188 0.04125909 0.2980955 0.92835145 -1.1026697 -329.91188 0 1139700 -329.91188 -329.91188 0.043597836 0.043677011 0.044874784 0.042241714 -329.91188 0 1139800 -329.91188 -329.91188 0.0087360866 0.0052787709 0.010258985 0.010670504 -329.91188 0 1139900 -329.91188 -329.91188 1.1135153e-05 2.9543001e-05 4.1834283e-05 -3.7971826e-05 -329.91188 0 1139985 -329.91188 -329.91188 -9.4199852e-05 -9.3608415e-05 -0.00015944231 -2.9548831e-05 -329.91188 0 Loop time of 1.08372 on 1 procs for 657 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.906357699 -329.911882802 -329.911882802 Force two-norm initial, final = 1.1509 2.3275e-07 Force max component initial, final = 1.11241 1.97855e-07 Final line search alpha, max atom move = 1 1.97855e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87772 | 0.87772 | 0.87772 | 0.0 | 80.99 Neigh | 0.08311 | 0.08311 | 0.08311 | 0.0 | 7.67 Comm | 0.0444 | 0.0444 | 0.0444 | 0.0 | 4.10 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.07769 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139985 -329.98136 -329.98136 -340.56315 22.559836 -46.755636 -997.49365 -329.98136 0 1140000 -329.98767 -329.98767 -23.539684 -23.320138 -40.248445 -7.050469 -329.98767 0 1140100 -329.98842 -329.98842 -1.3689421 -8.2491971 -0.79989099 4.9422618 -329.98842 0 1140200 -329.98845 -329.98845 0.041925176 -0.26423596 0.059405187 0.3306063 -329.98845 0 1140300 -329.98845 -329.98845 -0.012373942 -0.0043072208 -0.037114102 0.0042994986 -329.98845 0 1140370 -329.98845 -329.98845 0.0008949591 0.0010676248 0.0010559514 0.00056130114 -329.98845 0 Loop time of 0.630012 on 1 procs for 385 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981360947 -329.988445303 -329.988445303 Force two-norm initial, final = 1.28133 2.62953e-06 Force max component initial, final = 1.2378 1.32417e-06 Final line search alpha, max atom move = 1 1.32417e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44937 | 0.44937 | 0.44937 | 0.0 | 71.33 Neigh | 0.11284 | 0.11284 | 0.11284 | 0.0 | 17.91 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 3.60 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.015594 | 0.015594 | 0.015594 | 0.0 | 2.48 Other | | 0.02943 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140370 -330.06464 -330.06464 -358.01438 23.447409 -46.297588 -1051.193 -330.06464 0 1140400 -330.07246 -330.07246 33.152374 199.11528 -2.6595773 -96.998584 -330.07246 0 1140500 -330.0729 -330.0729 3.7804113 3.5856492 0.87111473 6.88447 -330.0729 0 1140600 -330.0729 -330.0729 0.058315682 -1.4778255 0.89104454 0.76172802 -330.0729 0 1140700 -330.0729 -330.0729 -0.17844744 -0.33286498 -0.58843394 0.3859566 -330.0729 0 1140800 -330.0729 -330.0729 -0.00075056007 -0.0007044302 -0.00072937401 -0.00081787599 -330.0729 0 1140900 -330.0729 -330.0729 7.0381335e-08 -1.4963295e-06 2.0081844e-07 1.5066551e-06 -330.0729 0 1140986 -330.0729 -330.0729 6.0963477e-09 1.5184343e-08 4.8829742e-09 -1.7782741e-09 -330.0729 0 Loop time of 0.593729 on 1 procs for 616 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064641365 -330.072901521 -330.072901521 Force two-norm initial, final = 1.35179 3.71071e-11 Force max component initial, final = 1.30402 1.88261e-11 Final line search alpha, max atom move = 1 1.88261e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49136 | 0.49136 | 0.49136 | 0.0 | 82.76 Neigh | 0.037242 | 0.037242 | 0.037242 | 0.0 | 6.27 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.69 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.0484 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140986 -330.15185 -330.15185 -362.03605 10.874804 -42.210755 -1054.7722 -330.15185 0 1141000 -330.15979 -330.15979 19.80786 89.362681 17.735031 -47.674131 -330.15979 0 1141100 -330.16069 -330.16069 1.1840793 3.9633091 3.8479977 -4.2590691 -330.16069 0 1141200 -330.16072 -330.16072 0.27903594 -1.7626354 2.7722684 -0.17252516 -330.16072 0 1141300 -330.16072 -330.16072 0.014309772 0.085221868 -0.035795326 -0.0064972267 -330.16072 0 1141400 -330.16072 -330.16072 -0.16348116 -0.22825752 -0.09058948 -0.17159647 -330.16072 0 1141500 -330.16072 -330.16072 0.00033869833 0.00018366817 0.0004043319 0.00042809491 -330.16072 0 1141600 -330.16072 -330.16072 3.8344829e-06 3.6684799e-06 -1.0816746e-06 8.9166434e-06 -330.16072 0 1141686 -330.16072 -330.16072 -1.3038254e-07 -9.5994555e-08 -1.4108508e-07 -1.5406798e-07 -330.16072 0 Loop time of 0.827259 on 1 procs for 700 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 = -330.151849917 -330.160718832 -330.160718832 Force two-norm initial, final = 1.35836 3.53417e-10 Force max component initial, final = 1.30804 1.91105e-10 Final line search alpha, max atom move = 1 1.91105e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61798 | 0.61798 | 0.61798 | 0.0 | 74.70 Neigh | 0.085176 | 0.085176 | 0.085176 | 0.0 | 10.30 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 2.17 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.08 Other | | 0.1054 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141686 -330.23723 -330.23723 -356.29891 -25.162725 -35.551413 -1008.1826 -330.23723 0 1141700 -330.24508 -330.24508 10.917139 48.876356 5.1726385 -21.297579 -330.24508 0 1141800 -330.24594 -330.24594 6.0784132 10.221081 23.943225 -15.929067 -330.24594 0 1141900 -330.24597 -330.24597 -2.4380516 -7.4049735 2.2321165 -2.1412978 -330.24597 0 1142000 -330.24598 -330.24598 -1.6747329 -2.9350669 -1.735916 -0.35321567 -330.24598 0 1142100 -330.24598 -330.24598 -0.49547848 -0.2790493 -0.53112719 -0.67625896 -330.24598 0 1142200 -330.24598 -330.24598 0.0025919509 -0.0071666836 0.011323031 0.0036195056 -330.24598 0 1142300 -330.24598 -330.24598 0.018910724 0.010678996 0.025748519 0.020304657 -330.24598 0 1142348 -330.24598 -330.24598 -0.0011457995 0.00053632342 -0.0068851997 0.0029114779 -330.24598 0 Loop time of 0.529865 on 1 procs for 662 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23723445 -330.245979655 -330.245979655 Force two-norm initial, final = 1.30083 1.48459e-05 Force max component initial, final = 1.24987 8.53323e-06 Final line search alpha, max atom move = 1 8.53323e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41639 | 0.41639 | 0.41639 | 0.0 | 78.58 Neigh | 0.049076 | 0.049076 | 0.049076 | 0.0 | 9.26 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 3.36 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.11 Other | | 0.04586 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142348 -330.3141 -330.3141 -330.93242 -73.907148 -21.705434 -897.18468 -330.3141 0 1142400 -330.32151 -330.32151 -53.802082 -32.073174 -83.08185 -46.251223 -330.32151 0 1142500 -330.32168 -330.32168 0.38287601 4.7299305 1.9056335 -5.486936 -330.32168 0 1142600 -330.32168 -330.32168 -0.011811609 0.0041585062 0.0023336338 -0.041926968 -330.32168 0 1142700 -330.32168 -330.32168 -0.0016349174 -0.0034252957 -0.0011913428 -0.00028811367 -330.32168 0 1142800 -330.32168 -330.32168 -1.3545563e-06 -1.5108408e-06 -1.3400427e-06 -1.2127856e-06 -330.32168 0 1142818 -330.32168 -330.32168 -3.0149345e-07 -2.7206196e-07 -5.1739279e-07 -1.1502562e-07 -330.32168 0 Loop time of 0.409661 on 1 procs for 470 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314096262 -330.32167968 -330.32167968 Force two-norm initial, final = 1.16238 1.08146e-09 Force max component initial, final = 1.11192 6.41028e-10 Final line search alpha, max atom move = 1 6.41028e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32408 | 0.32408 | 0.32408 | 0.0 | 79.11 Neigh | 0.034452 | 0.034452 | 0.034452 | 0.0 | 8.41 Comm | 0.013404 | 0.013404 | 0.013404 | 0.0 | 3.27 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.11 Other | | 0.03718 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142818 -330.37488 -330.37488 -264.82556 -111.3778 6.7886623 -689.88754 -330.37488 0 1142900 -330.37992 -330.37992 -0.37167574 8.9596767 -5.3671982 -4.7075057 -330.37992 0 1143000 -330.37997 -330.37997 -2.0405166 -0.70756257 -1.9262098 -3.4877774 -330.37997 0 1143100 -330.37997 -330.37997 -0.67680722 -0.27732117 -0.85744571 -0.89565478 -330.37997 0 1143200 -330.37998 -330.37998 -0.028917171 -0.016442349 -0.04212697 -0.028182194 -330.37998 0 1143300 -330.37998 -330.37998 -0.34046431 -0.096851056 -0.29200557 -0.63253631 -330.37998 0 1143400 -330.37998 -330.37998 -0.053824683 -0.039721995 -0.047575508 -0.074176548 -330.37998 0 1143500 -330.37998 -330.37998 -0.10788504 -0.12689314 0.0092725359 -0.20603452 -330.37998 0 1143600 -330.37998 -330.37998 5.4387344e-05 0.009177128 -0.044281449 0.035267483 -330.37998 0 1143700 -330.37998 -330.37998 6.7480358e-07 -1.3714098e-05 -5.3303105e-05 6.9041614e-05 -330.37998 0 1143800 -330.37998 -330.37998 -2.7484751e-09 -1.2121975e-08 7.7863406e-10 3.0979157e-09 -330.37998 0 1143805 -330.37998 -330.37998 1.4153652e-08 -9.0835976e-08 4.146964e-08 9.1827291e-08 -330.37998 0 Loop time of 1.52169 on 1 procs for 987 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374882581 -330.379975189 -330.379975189 Force two-norm initial, final = 0.90294 1.71853e-10 Force max component initial, final = 0.854766 1.13795e-10 Final line search alpha, max atom move = 1 1.13795e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3396 | 1.3396 | 1.3396 | 0.0 | 88.03 Neigh | 0.025221 | 0.025221 | 0.025221 | 0.0 | 1.66 Comm | 0.049588 | 0.049588 | 0.049588 | 0.0 | 3.26 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.06 Other | | 0.1062 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 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 : 1143805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143805 -330.41242 -330.41242 -144.78056 -116.54579 50.6772 -368.47309 -330.41242 0 1143900 -330.41417 -330.41417 3.3356698 9.616017 -9.1678148 9.5588073 -330.41417 0 1144000 -330.41418 -330.41418 2.0026965 0.90508427 0.48878233 4.6142228 -330.41418 0 1144100 -330.41418 -330.41418 0.29521069 0.54123262 -0.15487707 0.49927651 -330.41418 0 1144200 -330.41418 -330.41418 0.027943558 0.0013394176 -0.0032792291 0.085770487 -330.41418 0 1144300 -330.41418 -330.41418 -0.00026001899 -0.070413132 0.011196231 0.058436844 -330.41418 0 1144364 -330.41418 -330.41418 -0.0053520577 -0.0052661149 -0.0060885784 -0.0047014797 -330.41418 0 Loop time of 0.965089 on 1 procs for 559 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 = -330.412419079 -330.414182765 -330.414182765 Force two-norm initial, final = 0.503943 1.22435e-05 Force max component initial, final = 0.456424 7.53978e-06 Final line search alpha, max atom move = 1 7.53978e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79185 | 0.79185 | 0.79185 | 0.0 | 82.05 Neigh | 0.072719 | 0.072719 | 0.072719 | 0.0 | 7.53 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 1.61 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.08431 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 78 Dangerous builds = 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 : 1144364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144364 -330.42237 -330.42237 21.064294 -96.63308 112.6544 47.171559 -330.42237 0 1144400 -330.42254 -330.42254 -9.1397258 -8.8040244 -4.9077216 -13.707432 -330.42254 0 1144500 -330.42255 -330.42255 0.029587786 -1.5552867 2.0726003 -0.42855021 -330.42255 0 1144600 -330.42256 -330.42256 -1.7503739 -1.7121715 -1.2548872 -2.2840631 -330.42256 0 1144700 -330.42256 -330.42256 -0.43055073 -0.455581 -0.51014213 -0.32592904 -330.42256 0 1144800 -330.42256 -330.42256 -0.14281495 -0.12743752 -0.17425906 -0.12674828 -330.42256 0 1144900 -330.42256 -330.42256 0.025636852 0.032766633 0.027414661 0.016729264 -330.42256 0 1145000 -330.42256 -330.42256 0.00019597771 0.003967961 -0.003922694 0.00054266616 -330.42256 0 1145100 -330.42256 -330.42256 0.00048343146 -0.00037996639 0.0012633295 0.00056693125 -330.42256 0 1145200 -330.42256 -330.42256 2.5315363e-09 1.551755e-08 -1.3466486e-08 5.5435451e-09 -330.42256 0 1145217 -330.42256 -330.42256 -1.6715036e-09 -2.3496999e-07 3.0098051e-08 1.9985743e-07 -330.42256 0 Loop time of 0.794736 on 1 procs for 853 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422368202 -330.422556592 -330.422556592 Force two-norm initial, final = 0.199156 3.86691e-10 Force max component initial, final = 0.139523 2.9106e-10 Final line search alpha, max atom move = 1 2.9106e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64364 | 0.64364 | 0.64364 | 0.0 | 80.99 Neigh | 0.022766 | 0.022766 | 0.022766 | 0.0 | 2.86 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 2.96 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.12 Other | | 0.1036 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145217 -330.40526 -330.40526 164.15248 -100.23393 173.94547 418.7459 -330.40526 0 1145300 -330.40673 -330.40673 -13.96911 -13.878199 -21.621654 -6.4074763 -330.40673 0 1145400 -330.40676 -330.40676 0.20469574 0.80421047 0.049348999 -0.23947224 -330.40676 0 1145500 -330.40676 -330.40676 0.22151397 0.7511731 0.40560775 -0.49223894 -330.40676 0 1145600 -330.40676 -330.40676 0.044542468 0.043141058 0.046212044 0.044274301 -330.40676 0 1145700 -330.40676 -330.40676 0.0025027737 0.00095007721 0.0068090637 -0.00025081966 -330.40676 0 1145800 -330.40676 -330.40676 0.0001803348 0.00020070347 0.0028643165 -0.0025240156 -330.40676 0 1145820 -330.40676 -330.40676 0.00021103588 0.0042981674 -0.0017274684 -0.0019375914 -330.40676 0 Loop time of 0.873064 on 1 procs for 603 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 = -330.40526028 -330.406757178 -330.406757178 Force two-norm initial, final = 0.595524 6.27323e-06 Force max component initial, final = 0.518627 5.32537e-06 Final line search alpha, max atom move = 1 5.32537e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65824 | 0.65824 | 0.65824 | 0.0 | 75.39 Neigh | 0.060324 | 0.060324 | 0.060324 | 0.0 | 6.91 Comm | 0.043291 | 0.043291 | 0.043291 | 0.0 | 4.96 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.08 Other | | 0.1104 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145820 -330.36907 -330.36907 229.56366 -125.77759 198.86314 615.60542 -330.36907 0 1145900 -330.37201 -330.37201 -3.3777452 0.45157012 -4.9714142 -5.6133915 -330.37201 0 1146000 -330.37203 -330.37203 -0.82925252 -1.184474 -2.1787874 0.87550378 -330.37203 0 1146100 -330.37203 -330.37203 -0.58403721 -0.19543195 -0.50912877 -1.0475509 -330.37203 0 1146200 -330.37203 -330.37203 -0.1290643 -0.14178251 -0.10882333 -0.13658707 -330.37203 0 1146300 -330.37203 -330.37203 0.000222082 0.0066846886 -0.00068963023 -0.0053288124 -330.37203 0 1146400 -330.37203 -330.37203 -9.8911146e-07 -4.7579572e-05 8.1124788e-05 -3.651255e-05 -330.37203 0 1146500 -330.37203 -330.37203 -3.1195762e-07 -1.4875561e-05 2.0946245e-05 -7.0065576e-06 -330.37203 0 1146539 -330.37203 -330.37203 -1.4430869e-08 3.5373689e-07 -3.99939e-07 2.9094986e-09 -330.37203 0 Loop time of 1.17974 on 1 procs for 719 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369067371 -330.372033082 -330.372033082 Force two-norm initial, final = 0.846968 7.76969e-10 Force max component initial, final = 0.762533 4.95398e-10 Final line search alpha, max atom move = 1 4.95398e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0329 | 1.0329 | 1.0329 | 0.0 | 87.55 Neigh | 0.035019 | 0.035019 | 0.035019 | 0.0 | 2.97 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 2.99 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.07 Other | | 0.07559 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146539 -330.32187 -330.32187 250.49075 -145.39054 199.39295 697.46984 -330.32187 0 1146600 -330.32543 -330.32543 21.380627 36.66099 -2.2576041 29.738494 -330.32543 0 1146700 -330.32551 -330.32551 -0.36850102 -0.49993943 -0.39303146 -0.21253218 -330.32551 0 1146800 -330.32551 -330.32551 -2.0861766 -2.9099207 -1.6821079 -1.6665013 -330.32551 0 1146900 -330.32551 -330.32551 0.0012976406 -0.0038231925 -0.0089112674 0.016627382 -330.32551 0 1147000 -330.32551 -330.32551 0.0013024143 0.0013128228 0.0016683665 0.00092605351 -330.32551 0 1147100 -330.32551 -330.32551 -2.134026e-05 -1.8899713e-05 -2.309039e-05 -2.2030677e-05 -330.32551 0 1147180 -330.32551 -330.32551 2.755619e-07 1.6357888e-07 6.4259058e-07 2.0516245e-08 -330.32551 0 Loop time of 1.01857 on 1 procs for 641 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.321865107 -330.325509731 -330.325509731 Force two-norm initial, final = 0.951319 8.2572e-10 Force max component initial, final = 0.864069 7.96112e-10 Final line search alpha, max atom move = 1 7.96112e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85537 | 0.85537 | 0.85537 | 0.0 | 83.98 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 2.43 Comm | 0.028305 | 0.028305 | 0.028305 | 0.0 | 2.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.1093 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147180 -330.27017 -330.27017 247.49699 -148.07372 185.90854 704.65615 -330.27017 0 1147200 -330.27351 -330.27351 2.7668762 -3.3464158 38.064258 -26.417214 -330.27351 0 1147300 -330.27377 -330.27377 1.5345819 -11.196861 11.497977 4.30263 -330.27377 0 1147400 -330.27378 -330.27378 -0.17521326 0.57726628 -1.0759573 -0.026948709 -330.27378 0 1147500 -330.27378 -330.27378 -0.047905921 0.2121531 0.22230901 -0.57817987 -330.27378 0 1147600 -330.27378 -330.27378 0.00077435385 0.0014705758 0.0013510057 -0.00049851988 -330.27378 0 1147642 -330.27378 -330.27378 -0.0033357353 -0.0048285324 -0.0028248393 -0.0023538343 -330.27378 0 Loop time of 0.77503 on 1 procs for 462 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270173836 -330.273777778 -330.273777778 Force two-norm initial, final = 0.956226 7.60989e-06 Force max component initial, final = 0.873116 5.98547e-06 Final line search alpha, max atom move = 1 5.98547e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63946 | 0.63946 | 0.63946 | 0.0 | 82.51 Neigh | 0.054573 | 0.054573 | 0.054573 | 0.0 | 7.04 Comm | 0.032371 | 0.032371 | 0.032371 | 0.0 | 4.18 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.06 Other | | 0.04803 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147642 -330.21918 -330.21918 231.93617 -129.32503 165.05354 660.08 -330.21918 0 1147700 -330.22219 -330.22219 -1.4781883 -13.737863 7.7673648 1.5359334 -330.22219 0 1147800 -330.22227 -330.22227 -1.0868952 -3.0068018 1.7752676 -2.0291514 -330.22227 0 1147900 -330.22227 -330.22227 0.51631164 0.54769288 0.39092654 0.61031549 -330.22227 0 1148000 -330.22227 -330.22227 0.00015524294 -0.00080296552 0.0013186313 -4.9936924e-05 -330.22227 0 1148100 -330.22227 -330.22227 4.1560693e-06 2.8220497e-06 3.6704551e-06 5.975703e-06 -330.22227 0 1148200 -330.22227 -330.22227 -9.231137e-09 -8.9224427e-09 -1.6875466e-08 -1.8955023e-09 -330.22227 0 1148223 -330.22227 -330.22227 5.1653338e-09 1.0423877e-08 1.0551803e-08 -5.4796787e-09 -330.22227 0 Loop time of 0.973432 on 1 procs for 581 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.219177877 -330.222268389 -330.222268389 Force two-norm initial, final = 0.890543 2.48792e-11 Force max component initial, final = 0.818019 1.30777e-11 Final line search alpha, max atom move = 1 1.30777e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80448 | 0.80448 | 0.80448 | 0.0 | 82.64 Neigh | 0.060016 | 0.060016 | 0.060016 | 0.0 | 6.17 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 6.17 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.06 Other | | 0.04812 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148223 -330.17293 -330.17293 209.13568 -91.635465 140.20518 578.83733 -330.17293 0 1148300 -330.17524 -330.17524 10.21411 16.488007 -17.260875 31.415197 -330.17524 0 1148400 -330.17527 -330.17527 -2.471475 -5.228095 0.62102873 -2.8073587 -330.17527 0 1148500 -330.17527 -330.17527 -0.28176572 -0.08190362 -0.18680616 -0.57658738 -330.17527 0 1148600 -330.17527 -330.17527 -0.26663391 -0.11176568 -0.26866049 -0.41947556 -330.17527 0 1148700 -330.17527 -330.17527 0.059589969 0.04412606 0.023076471 0.11156738 -330.17527 0 1148800 -330.17527 -330.17527 -0.014929791 0.027764449 0.014588441 -0.087142261 -330.17527 0 1148900 -330.17527 -330.17527 -0.0089122701 -0.012982698 -0.032084768 0.018330656 -330.17527 0 1149000 -330.17527 -330.17527 1.0100496e-05 -7.6888659e-05 0.0001000465 7.1436501e-06 -330.17527 0 1149100 -330.17527 -330.17527 -2.955057e-08 -2.1858978e-07 9.0740298e-08 3.9197775e-08 -330.17527 0 1149200 -330.17527 -330.17527 -2.7830271e-09 -1.7351573e-08 1.0296672e-08 -1.2941809e-09 -330.17527 0 1149203 -330.17527 -330.17527 1.1524074e-09 -2.5364736e-10 -8.5918697e-09 1.2302739e-08 -330.17527 0 Loop time of 1.43804 on 1 procs for 980 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.172930401 -330.175274174 -330.175274174 Force two-norm initial, final = 0.775 1.95998e-11 Force max component initial, final = 0.717452 1.52473e-11 Final line search alpha, max atom move = 1 1.52473e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 84.61 Neigh | 0.037668 | 0.037668 | 0.037668 | 0.0 | 2.62 Comm | 0.05268 | 0.05268 | 0.05268 | 0.0 | 3.66 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.07 Other | | 0.1297 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149203 -330.13441 -330.13441 177.852 -48.5319 111.29371 470.79421 -330.13441 0 1149300 -330.13595 -330.13595 -2.3614152 -6.0200366 -3.706715 2.6425059 -330.13595 0 1149400 -330.13596 -330.13596 -0.083563115 -0.17601652 -0.30341446 0.22874163 -330.13596 0 1149500 -330.13596 -330.13596 -0.035509191 -0.040246496 -0.014874856 -0.051406222 -330.13596 0 1149551 -330.13596 -330.13596 -0.0015733855 -0.0017896512 -0.001238434 -0.0016920712 -330.13596 0 Loop time of 0.606262 on 1 procs for 348 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.134413389 -330.135956113 -330.135956113 Force two-norm initial, final = 0.625536 3.53983e-06 Force max component initial, final = 0.583624 2.21904e-06 Final line search alpha, max atom move = 1 2.21904e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47195 | 0.47195 | 0.47195 | 0.0 | 77.85 Neigh | 0.036517 | 0.036517 | 0.036517 | 0.0 | 6.02 Comm | 0.0098295 | 0.0098295 | 0.0098295 | 0.0 | 1.62 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.06 Other | | 0.08754 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 52 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 : 1149551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149551 -330.10552 -330.10552 136.22402 -13.487333 78.391789 343.76759 -330.10552 0 1149600 -330.10633 -330.10633 10.368336 14.83657 5.9782795 10.290157 -330.10633 0 1149700 -330.10635 -330.10635 -1.370562 -2.554623 -0.81777614 -0.73928696 -330.10635 0 1149800 -330.10635 -330.10635 -1.1428477 -1.5240919 -0.22696314 -1.6774881 -330.10635 0 1149900 -330.10635 -330.10635 -0.74558346 -0.7071605 -1.1210589 -0.40853098 -330.10635 0 1150000 -330.10635 -330.10635 0.029161449 0.20587509 0.016033504 -0.13442425 -330.10635 0 1150100 -330.10635 -330.10635 -0.00046230067 -1.4911517e-05 -0.00026904827 -0.0011029422 -330.10635 0 1150200 -330.10635 -330.10635 -6.1488874e-06 -7.4759046e-06 -8.4803675e-06 -2.4903902e-06 -330.10635 0 1150300 -330.10635 -330.10635 2.2198197e-07 1.7790028e-09 -1.0870333e-08 6.7503723e-07 -330.10635 0 1150366 -330.10635 -330.10635 -1.2127526e-08 -1.3247825e-08 -2.902569e-08 5.8909358e-09 -330.10635 0 Loop time of 1.03598 on 1 procs for 815 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 = -330.105521557 -330.106347512 -330.106347512 Force two-norm initial, final = 0.454115 4.23178e-11 Force max component initial, final = 0.426212 3.59906e-11 Final line search alpha, max atom move = 1 3.59906e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82297 | 0.82297 | 0.82297 | 0.0 | 79.44 Neigh | 0.043898 | 0.043898 | 0.043898 | 0.0 | 4.24 Comm | 0.036699 | 0.036699 | 0.036699 | 0.0 | 3.54 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.08 Other | | 0.1314 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1150366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150366 -330.0874 -330.0874 84.990187 6.2596172 43.988831 204.72211 -330.0874 0 1150400 -330.08769 -330.08769 -2.4701622 -8.8807723 -0.92377639 2.3940619 -330.08769 0 1150500 -330.0877 -330.0877 -0.28949382 0.1642411 -0.11000529 -0.92271728 -330.0877 0 1150600 -330.0877 -330.0877 -0.055378898 0.052184898 -0.041430357 -0.17689124 -330.0877 0 1150700 -330.0877 -330.0877 -0.037436515 -0.0076585862 -0.054331013 -0.050319945 -330.0877 0 1150800 -330.0877 -330.0877 -0.0023794133 -0.0026553072 -0.0038442764 -0.00063865625 -330.0877 0 1150900 -330.0877 -330.0877 -6.5415878e-05 0.00017668124 -0.00033860939 -3.4319483e-05 -330.0877 0 1151000 -330.0877 -330.0877 -2.1742875e-05 -1.3705094e-05 -2.9541114e-05 -2.1982415e-05 -330.0877 0 1151100 -330.0877 -330.0877 1.9402679e-08 3.0425066e-07 -1.1952914e-07 -1.2651349e-07 -330.0877 0 1151152 -330.0877 -330.0877 -4.6721236e-09 7.6845724e-09 -2.9375734e-08 7.6747911e-09 -330.0877 0 Loop time of 0.966573 on 1 procs for 786 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 = -330.087399389 -330.087698407 -330.087698407 Force two-norm initial, final = 0.269715 4.15897e-11 Force max component initial, final = 0.253847 3.64275e-11 Final line search alpha, max atom move = 1 3.64275e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80973 | 0.80973 | 0.80973 | 0.0 | 83.77 Neigh | 0.014339 | 0.014339 | 0.014339 | 0.0 | 1.48 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 3.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.1092 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1151152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151152 -330.08069 -330.08069 23.3234 2.4405892 9.8915853 57.638025 -330.08069 0 1151200 -330.08072 -330.08072 0.51086045 0.12782143 0.56379215 0.84096778 -330.08072 0 1151300 -330.08072 -330.08072 0.40299194 0.82801111 0.30846912 0.072495586 -330.08072 0 1151400 -330.08072 -330.08072 0.23386438 0.27622911 0.007222684 0.41814136 -330.08072 0 1151500 -330.08072 -330.08072 0.1274508 -0.011402386 0.045358885 0.34839591 -330.08072 0 1151600 -330.08072 -330.08072 -0.30065524 -0.095520056 -0.41238475 -0.39406092 -330.08072 0 1151700 -330.08072 -330.08072 -0.0011357747 -0.0036353132 0.0043797676 -0.0041517786 -330.08072 0 1151800 -330.08072 -330.08072 -0.0023683846 -0.0032815117 -0.00072763666 -0.0030960053 -330.08072 0 1151900 -330.08072 -330.08072 -1.0325554e-06 -4.1827355e-06 1.4009816e-06 -3.1591224e-07 -330.08072 0 1152000 -330.08072 -330.08072 7.3752918e-08 1.7684018e-07 1.7200432e-07 -1.2758574e-07 -330.08072 0 1152100 -330.08072 -330.08072 -9.7187264e-10 -1.9344081e-09 -5.8303126e-10 -3.9817854e-10 -330.08072 0 1152112 -330.08072 -330.08072 -7.3300114e-10 1.7245236e-09 -1.1456946e-09 -2.7778324e-09 -330.08072 0 Loop time of 1.47343 on 1 procs for 960 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.080688329 -330.080721276 -330.080721276 Force two-norm initial, final = 0.0763705 4.61575e-12 Force max component initial, final = 0.0714737 3.44462e-12 Final line search alpha, max atom move = 1 3.44462e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2756 | 1.2756 | 1.2756 | 0.0 | 86.58 Neigh | 0.020481 | 0.020481 | 0.020481 | 0.0 | 1.39 Comm | 0.040711 | 0.040711 | 0.040711 | 0.0 | 2.76 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.07 Other | | 0.1354 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 1152112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152112 -330.08554 -330.08554 -42.132393 -12.470813 -23.54706 -90.379305 -330.08554 0 1152200 -330.08561 -330.08561 0.33641754 1.3200301 0.11380076 -0.42457828 -330.08561 0 1152300 -330.08561 -330.08561 1.0542691 0.31215331 1.3681474 1.4825067 -330.08561 0 1152400 -330.08561 -330.08561 0.53095384 1.21476 0.56061609 -0.18251453 -330.08561 0 1152500 -330.08561 -330.08561 0.061804521 -0.041708069 -0.35376801 0.58088964 -330.08561 0 1152600 -330.08561 -330.08561 -0.046794871 -0.038199533 0.10805753 -0.21024261 -330.08561 0 1152700 -330.08561 -330.08561 -0.10637608 -0.061609388 -0.1412741 -0.11624474 -330.08561 0 1152800 -330.08561 -330.08561 -0.016025745 -0.0019590531 -0.063954452 0.01783627 -330.08561 0 1152834 -330.08561 -330.08561 -0.0031186154 -0.0036615742 -0.003342307 -0.002351965 -330.08561 0 Loop time of 1.16472 on 1 procs for 722 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085535766 -330.085612433 -330.085612433 Force two-norm initial, final = 0.122573 8.98566e-06 Force max component initial, final = 0.112076 4.54047e-06 Final line search alpha, max atom move = 1 4.54047e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98243 | 0.98243 | 0.98243 | 0.0 | 84.35 Neigh | 0.0049534 | 0.0049534 | 0.0049534 | 0.0 | 0.43 Comm | 0.046059 | 0.046059 | 0.046059 | 0.0 | 3.95 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.07 Other | | 0.1304 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 1152834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152834 -330.10168 -330.10168 -99.0017 -10.670001 -56.177601 -230.1575 -330.10168 0 1152900 -330.10209 -330.10209 -0.170216 0.64458454 -3.5188121 2.3635795 -330.10209 0 1153000 -330.1021 -330.1021 -0.22638917 -0.2431567 -0.2074837 -0.2285271 -330.1021 0 1153100 -330.1021 -330.1021 -0.0025663894 0.085452964 0.085795629 -0.17894776 -330.1021 0 1153200 -330.1021 -330.1021 -0.11796449 -0.086531058 -0.13931207 -0.12805036 -330.1021 0 1153300 -330.1021 -330.1021 -0.0037923513 -0.011380817 0.0035457388 -0.003541976 -330.1021 0 1153400 -330.1021 -330.1021 -6.5508001e-05 1.9827153e-05 8.7929471e-05 -0.00030428063 -330.1021 0 1153500 -330.1021 -330.1021 -7.6685009e-07 8.7606471e-06 -6.9177297e-06 -4.1434677e-06 -330.1021 0 1153532 -330.1021 -330.1021 -1.2257589e-07 1.3229735e-07 -8.2508153e-07 3.250565e-07 -330.1021 0 Loop time of 0.630849 on 1 procs for 698 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 = -330.101682966 -330.10209911 -330.10209911 Force two-norm initial, final = 0.306002 1.79613e-09 Force max component initial, final = 0.285401 1.02303e-09 Final line search alpha, max atom move = 1 1.02303e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52217 | 0.52217 | 0.52217 | 0.0 | 82.77 Neigh | 0.030316 | 0.030316 | 0.030316 | 0.0 | 4.81 Comm | 0.015932 | 0.015932 | 0.015932 | 0.0 | 2.53 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.06165 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 1153532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153532 -330.12847 -330.12847 -145.37219 10.784156 -87.663388 -359.23735 -330.12847 0 1153600 -330.12945 -330.12945 -6.1683882 -13.435421 -6.5380131 1.4682698 -330.12945 0 1153700 -330.12947 -330.12947 -0.8569933 -1.7724103 1.3230779 -2.1216475 -330.12947 0 1153800 -330.12947 -330.12947 -0.18748679 0.30781849 -0.38973716 -0.48054169 -330.12947 0 1153900 -330.12947 -330.12947 0.0094645825 0.059067299 -0.0065339175 -0.024139634 -330.12947 0 1154000 -330.12947 -330.12947 0.00026365104 -0.00043757436 0.00063135582 0.00059717164 -330.12947 0 1154100 -330.12947 -330.12947 -0.00071930639 -0.00077148232 -0.00061323935 -0.00077319748 -330.12947 0 1154200 -330.12947 -330.12947 3.4927035e-06 3.8767546e-06 3.0689885e-06 3.5323674e-06 -330.12947 0 1154300 -330.12947 -330.12947 -1.7110394e-07 -8.1105575e-08 -1.8095431e-07 -2.5125193e-07 -330.12947 0 1154339 -330.12947 -330.12947 -3.348343e-09 4.7592377e-10 -1.3111928e-09 -9.2097599e-09 -330.12947 0 Loop time of 0.594468 on 1 procs for 807 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.128472831 -330.129467984 -330.129467984 Force two-norm initial, final = 0.476445 2.37178e-11 Force max component initial, final = 0.445425 1.14198e-11 Final line search alpha, max atom move = 1 1.14198e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49421 | 0.49421 | 0.49421 | 0.0 | 83.14 Neigh | 0.026966 | 0.026966 | 0.026966 | 0.0 | 4.54 Comm | 0.018377 | 0.018377 | 0.018377 | 0.0 | 3.09 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05406 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154339 -330.16482 -330.16482 -183.01384 43.150954 -116.11664 -476.07584 -330.16482 0 1154400 -330.16653 -330.16653 2.9736455 3.5516568 2.4278849 2.9413947 -330.16653 0 1154500 -330.16656 -330.16656 1.308625 -1.841665 4.6838666 1.0836734 -330.16656 0 1154600 -330.16656 -330.16656 1.2143607 1.9049929 0.41888838 1.3192008 -330.16656 0 1154700 -330.16656 -330.16656 0.034487983 0.021259887 0.016709815 0.065494247 -330.16656 0 1154800 -330.16656 -330.16656 -0.0021503728 -0.0035086261 -0.0016402278 -0.0013022646 -330.16656 0 1154900 -330.16656 -330.16656 -5.1134304e-05 -0.00010904082 -9.2190516e-05 4.7828421e-05 -330.16656 0 1154964 -330.16656 -330.16656 -1.6991654e-06 -3.7183787e-06 2.3361994e-06 -3.7153168e-06 -330.16656 0 Loop time of 0.607341 on 1 procs for 625 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 = -330.164817804 -330.166564672 -330.166564672 Force two-norm initial, final = 0.632587 5.00366e-08 Force max component initial, final = 0.590223 1.39666e-08 Final line search alpha, max atom move = 1 1.39666e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48636 | 0.48636 | 0.48636 | 0.0 | 80.08 Neigh | 0.059797 | 0.059797 | 0.059797 | 0.0 | 9.85 Comm | 0.015156 | 0.015156 | 0.015156 | 0.0 | 2.50 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.04532 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154964 -330.2089 -330.2089 -211.60832 79.967023 -140.07979 -574.71219 -330.2089 0 1155000 -330.21134 -330.21134 -6.1854175 -2.3515694 -1.1668724 -15.037811 -330.21134 0 1155100 -330.21146 -330.21146 1.2024919 -1.7446215 7.4128089 -2.0607115 -330.21146 0 1155200 -330.21147 -330.21147 -0.69925226 -0.74007379 -0.83985481 -0.5178282 -330.21147 0 1155300 -330.21147 -330.21147 -1.0268815 -1.1536417 -0.93430036 -0.99270229 -330.21147 0 1155400 -330.21147 -330.21147 0.064131238 0.097171864 0.19240714 -0.097185289 -330.21147 0 1155500 -330.21147 -330.21147 0.096463918 0.11420549 0.12235914 0.052827121 -330.21147 0 1155600 -330.21147 -330.21147 0.01339859 -0.035097878 0.038463659 0.036829989 -330.21147 0 1155700 -330.21147 -330.21147 -0.0052899973 -0.01155139 -0.0062243378 0.0019057359 -330.21147 0 1155754 -330.21147 -330.21147 0.00025722118 0.00017505826 -0.00029769033 0.0008942956 -330.21147 0 Loop time of 0.629864 on 1 procs for 790 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208901518 -330.211467532 -330.211467532 Force two-norm initial, final = 0.766496 1.24588e-06 Force max component initial, final = 0.712401 1.10868e-06 Final line search alpha, max atom move = 1 1.10868e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52447 | 0.52447 | 0.52447 | 0.0 | 83.27 Neigh | 0.027521 | 0.027521 | 0.027521 | 0.0 | 4.37 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 3.02 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.05798 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155754 -330.25788 -330.25788 -231.93929 109.7116 -160.51459 -645.01489 -330.25788 0 1155800 -330.2611 -330.2611 -9.1303286 -12.765541 -21.053229 6.4277844 -330.2611 0 1155900 -330.26117 -330.26117 -1.4699016 -0.57173629 -1.6022409 -2.2357275 -330.26117 0 1156000 -330.26117 -330.26117 -0.58197097 -0.82597256 -0.12888233 -0.79105801 -330.26117 0 1156100 -330.26117 -330.26117 -0.022271391 0.21866461 -0.19810057 -0.087378212 -330.26117 0 1156200 -330.26117 -330.26117 -0.0035034421 -0.019636553 0.02930671 -0.020180483 -330.26117 0 1156300 -330.26117 -330.26117 8.9734677e-05 0.00069499722 -0.00083236411 0.00040657093 -330.26117 0 1156400 -330.26117 -330.26117 -3.0064572e-08 4.4713999e-07 1.0213358e-06 -1.5586695e-06 -330.26117 0 1156500 -330.26117 -330.26117 -2.5875514e-09 -3.9046868e-09 2.7525711e-09 -6.6105385e-09 -330.26117 0 1156523 -330.26117 -330.26117 8.0946965e-09 5.0990645e-09 7.401868e-09 1.1783157e-08 -330.26117 0 Loop time of 0.745037 on 1 procs for 769 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 = -330.257875943 -330.261169936 -330.261169936 Force two-norm initial, final = 0.864144 2.37148e-11 Force max component initial, final = 0.799406 1.46059e-11 Final line search alpha, max atom move = 1 1.46059e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61519 | 0.61519 | 0.61519 | 0.0 | 82.57 Neigh | 0.032847 | 0.032847 | 0.032847 | 0.0 | 4.41 Comm | 0.019481 | 0.019481 | 0.019481 | 0.0 | 2.61 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.07659 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156523 -330.30771 -330.30771 -240.9841 124.9436 -177.3477 -670.54818 -330.30771 0 1156600 -330.31136 -330.31136 -5.2823644 -6.5375377 -3.315375 -5.9941806 -330.31136 0 1156700 -330.3114 -330.3114 2.776793 9.1154723 1.0213282 -1.8064215 -330.3114 0 1156800 -330.3114 -330.3114 0.28279166 0.39842381 0.24755359 0.20239757 -330.3114 0 1156900 -330.3114 -330.3114 0.0088362948 -0.091780632 0.28118894 -0.16289942 -330.3114 0 1156976 -330.3114 -330.3114 0.0013531656 -0.0024136022 -0.0006020586 0.0070751576 -330.3114 0 Loop time of 0.344667 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307713384 -330.311404126 -330.311404126 Force two-norm initial, final = 0.903618 1.02499e-05 Force max component initial, final = 0.830893 8.76863e-06 Final line search alpha, max atom move = 1 8.76863e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27711 | 0.27711 | 0.27711 | 0.0 | 80.40 Neigh | 0.025166 | 0.025166 | 0.025166 | 0.0 | 7.30 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 3.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.0306 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1156976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156976 -330.35284 -330.35284 -230.17701 127.7746 -187.05124 -631.25438 -330.35284 0 1157000 -330.35602 -330.35602 -19.763013 12.485263 -1.8853769 -69.888926 -330.35602 0 1157100 -330.3563 -330.3563 -3.7008421 -5.0544226 2.7300398 -8.7781433 -330.3563 0 1157200 -330.35632 -330.35632 0.34572671 0.33253383 0.35181204 0.35283426 -330.35632 0 1157300 -330.35632 -330.35632 0.34569207 0.53638849 0.20486601 0.29582173 -330.35632 0 1157400 -330.35632 -330.35632 0.0001864079 3.8837219e-05 0.00033810146 0.00018228502 -330.35632 0 1157500 -330.35632 -330.35632 -1.4238092e-07 3.2183049e-07 -1.1489677e-08 -7.3748357e-07 -330.35632 0 1157594 -330.35632 -330.35632 1.215801e-08 2.9699846e-08 2.5159513e-08 -1.8385329e-08 -330.35632 0 Loop time of 0.60307 on 1 procs for 618 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 = -330.352843703 -330.356317615 -330.356317615 Force two-norm initial, final = 0.859882 5.53664e-11 Force max component initial, final = 0.782049 3.67761e-11 Final line search alpha, max atom move = 1 3.67761e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50483 | 0.50483 | 0.50483 | 0.0 | 83.71 Neigh | 0.036895 | 0.036895 | 0.036895 | 0.0 | 6.12 Comm | 0.016303 | 0.016303 | 0.016303 | 0.0 | 2.70 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.04437 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157594 -330.38599 -330.38599 -188.533 123.08999 -183.25334 -505.43565 -330.38599 0 1157600 -330.38779 -330.38779 257.87525 250.5862 252.77085 270.2687 -330.38779 0 1157700 -330.38843 -330.38843 13.870645 25.798723 22.111591 -6.2983783 -330.38843 0 1157800 -330.38846 -330.38846 1.1890209 1.2449817 1.9473774 0.37470357 -330.38846 0 1157900 -330.38846 -330.38846 0.49929888 0.54371961 0.7479507 0.20622634 -330.38846 0 1158000 -330.38846 -330.38846 -0.0081581279 0.035855419 -0.047385648 -0.012944155 -330.38846 0 1158100 -330.38846 -330.38846 -0.0034700673 0.0094537984 -0.015332932 -0.0045310678 -330.38846 0 1158200 -330.38846 -330.38846 -0.0026928413 -0.017134549 0.012275461 -0.0032194355 -330.38846 0 1158300 -330.38846 -330.38846 -0.00085979832 -0.00084769286 -0.00084483526 -0.00088686684 -330.38846 0 1158400 -330.38846 -330.38846 4.3963235e-09 -3.3577638e-09 2.4872928e-08 -8.3261941e-09 -330.38846 0 1158461 -330.38846 -330.38846 -2.5830533e-08 -4.5659155e-08 -2.2671234e-08 -9.1612087e-09 -330.38846 0 Loop time of 0.847713 on 1 procs for 867 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 = -330.385993446 -330.388457721 -330.388457721 Force two-norm initial, final = 0.706956 6.54245e-11 Force max component initial, final = 0.626056 5.65287e-11 Final line search alpha, max atom move = 1 5.65287e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70985 | 0.70985 | 0.70985 | 0.0 | 83.74 Neigh | 0.036675 | 0.036675 | 0.036675 | 0.0 | 4.33 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 2.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.10 Other | | 0.07693 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158461 -330.39911 -330.39911 -100.73796 118.92936 -157.15153 -263.99169 -330.39911 0 1158500 -330.39993 -330.39993 -0.94429001 -1.8760804 1.7536908 -2.7104804 -330.39993 0 1158600 -330.39998 -330.39998 -1.4175619 -1.7046567 -0.92147509 -1.626554 -330.39998 0 1158700 -330.39998 -330.39998 -0.055580832 -0.13690094 0.011027361 -0.040868922 -330.39998 0 1158800 -330.39998 -330.39998 -0.056933963 -0.018442274 0.0046755328 -0.15703515 -330.39998 0 1158900 -330.39998 -330.39998 -0.0006445099 0.023038092 -0.035192501 0.01022088 -330.39998 0 1159000 -330.39998 -330.39998 0.00039432965 0.00028266219 0.00049604365 0.00040428313 -330.39998 0 1159013 -330.39998 -330.39998 5.1475705e-07 -1.5140714e-05 8.6390613e-06 8.0459241e-06 -330.39998 0 Loop time of 0.866937 on 1 procs for 552 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399106514 -330.399982841 -330.399982841 Force two-norm initial, final = 0.420961 6.44753e-08 Force max component initial, final = 0.32694 1.87443e-08 Final line search alpha, max atom move = 1 1.87443e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70513 | 0.70513 | 0.70513 | 0.0 | 81.34 Neigh | 0.036598 | 0.036598 | 0.036598 | 0.0 | 4.22 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 3.15 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.09721 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159013 -330.38542 -330.38542 76.714691 153.09767 -103.36022 180.40661 -330.38542 0 1159100 -330.38594 -330.38594 -21.410692 -24.701372 -23.785389 -15.745315 -330.38594 0 1159200 -330.38595 -330.38595 -0.11980369 2.5165856 -3.8007479 0.92475125 -330.38595 0 1159300 -330.38595 -330.38595 0.46024607 0.85315586 0.79719956 -0.26961721 -330.38595 0 1159400 -330.38595 -330.38595 0.26018849 0.17540118 2.4967919 -1.8916276 -330.38595 0 1159500 -330.38595 -330.38595 0.0016728031 -0.0085943672 0.00030263425 0.013310142 -330.38595 0 1159600 -330.38595 -330.38595 0.00038772241 -0.0003265759 0.0020689834 -0.0005792403 -330.38595 0 1159700 -330.38595 -330.38595 1.5364106e-05 0.00016015835 -1.3512302e-05 -0.00010055373 -330.38595 0 1159800 -330.38595 -330.38595 -9.1789699e-08 -3.7129555e-09 -1.8375627e-07 -8.7899877e-08 -330.38595 0 1159859 -330.38595 -330.38595 -2.8734954e-08 -2.0900776e-08 -1.5095668e-08 -5.0208419e-08 -330.38595 0 Loop time of 1.36724 on 1 procs for 846 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 = -330.38541511 -330.385954267 -330.385954267 Force two-norm initial, final = 0.331065 7.04084e-11 Force max component initial, final = 0.223403 6.2172e-11 Final line search alpha, max atom move = 1 6.2172e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 83.22 Neigh | 0.032644 | 0.032644 | 0.032644 | 0.0 | 2.39 Comm | 0.049104 | 0.049104 | 0.049104 | 0.0 | 3.59 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1466 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1159859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159859 -330.34152 -330.34152 305.91901 209.7553 -43.623604 751.62532 -330.34152 0 1159900 -330.3457 -330.3457 -6.6740057 -5.5594775 -0.9214902 -13.541049 -330.3457 0 1160000 -330.34583 -330.34583 11.367918 -11.705158 10.707755 35.101159 -330.34583 0 1160100 -330.34583 -330.34583 0.94893448 1.3094222 0.65303308 0.88434812 -330.34583 0 1160200 -330.34583 -330.34583 0.60689519 0.91529377 0.29938978 0.60600201 -330.34583 0 1160300 -330.34583 -330.34583 -1.223458 -1.2791989 -1.1992439 -1.1919311 -330.34583 0 1160400 -330.34583 -330.34583 -0.17747466 -0.66204185 -0.093364691 0.22298255 -330.34583 0 1160500 -330.34583 -330.34583 -0.50552273 -0.535667 -0.49723758 -0.48366362 -330.34583 0 1160600 -330.34583 -330.34583 -0.11183991 -0.43545419 -0.10079474 0.2007292 -330.34583 0 1160700 -330.34583 -330.34583 -0.020036992 -0.099726175 -0.025661934 0.065277134 -330.34583 0 1160800 -330.34583 -330.34583 -9.5013747e-06 -0.00023403136 -0.00010722408 0.00031275132 -330.34583 0 1160900 -330.34583 -330.34583 7.1097324e-05 0.00014814632 -0.00019492795 0.00026007361 -330.34583 0 1161000 -330.34583 -330.34583 1.337453e-08 -4.5629734e-08 -1.3042578e-08 9.8795903e-08 -330.34583 0 1161051 -330.34583 -330.34583 -4.2953844e-10 -2.2364719e-08 -4.7985558e-09 2.587466e-08 -330.34583 0 Loop time of 1.60138 on 1 procs for 1192 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 = -330.34151549 -330.345831865 -330.345831865 Force two-norm initial, final = 1.00397 4.55593e-11 Force max component initial, final = 0.930818 3.20382e-11 Final line search alpha, max atom move = 1 3.20382e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 83.84 Neigh | 0.051858 | 0.051858 | 0.051858 | 0.0 | 3.24 Comm | 0.030239 | 0.030239 | 0.030239 | 0.0 | 1.89 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.08 Other | | 0.1752 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161051 -330.27596 -330.27596 416.62865 176.96128 0.77826617 1072.1464 -330.27596 0 1161100 -330.28379 -330.28379 -170.08201 -116.38074 -215.69674 -178.16856 -330.28379 0 1161200 -330.284 -330.284 -0.33476792 -3.9290138 0.70870831 2.2160018 -330.284 0 1161300 -330.284 -330.284 0.94008984 0.87992529 0.57755883 1.3627854 -330.284 0 1161400 -330.284 -330.284 0.23169737 0.41878505 0.40508399 -0.12877694 -330.284 0 1161500 -330.284 -330.284 0.0052033548 0.0079920569 0.017943067 -0.01032506 -330.284 0 1161600 -330.284 -330.284 0.0029755433 0.00080249229 0.0019605213 0.0061636163 -330.284 0 1161700 -330.284 -330.284 9.7972526e-05 9.4740557e-05 5.4208997e-05 0.00014496802 -330.284 0 1161800 -330.284 -330.284 -2.3738666e-09 1.7638997e-07 -1.3705543e-07 -4.6456142e-08 -330.284 0 1161868 -330.284 -330.284 -8.0797405e-09 6.0479317e-09 -1.5647865e-08 -1.4639288e-08 -330.284 0 Loop time of 0.909493 on 1 procs for 817 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 = -330.275961678 -330.283997711 -330.283997711 Force two-norm initial, final = 1.39811 3.08755e-11 Force max component initial, final = 1.32805 1.93902e-11 Final line search alpha, max atom move = 1 1.93902e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74863 | 0.74863 | 0.74863 | 0.0 | 82.31 Neigh | 0.053799 | 0.053799 | 0.053799 | 0.0 | 5.92 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 2.49 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.10 Other | | 0.08337 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161868 -330.19801 -330.19801 452.27285 105.31959 28.617621 1222.8814 -330.19801 0 1161900 -330.20759 -330.20759 -33.286731 -94.692267 -39.30037 34.132445 -330.20759 0 1162000 -330.208 -330.208 -0.69926206 -0.13870816 -1.3481309 -0.61094708 -330.208 0 1162100 -330.208 -330.208 0.94177401 0.50642301 1.303881 1.015018 -330.208 0 1162200 -330.208 -330.208 0.072357074 0.37936957 0.065446639 -0.22774498 -330.208 0 1162300 -330.208 -330.208 -0.0088655243 -0.020600657 -0.002390911 -0.0036050053 -330.208 0 1162400 -330.208 -330.208 -0.0054010577 -0.022585151 0.013060394 -0.0066784167 -330.208 0 1162409 -330.208 -330.208 0.0070498138 0.0073295408 0.0063684216 0.0074514789 -330.208 0 Loop time of 0.898711 on 1 procs for 541 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.198005218 -330.208004373 -330.208004373 Force two-norm initial, final = 1.58072 1.83956e-05 Force max component initial, final = 1.51521 9.2306e-06 Final line search alpha, max atom move = 1 9.2306e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69029 | 0.69029 | 0.69029 | 0.0 | 76.81 Neigh | 0.087747 | 0.087747 | 0.087747 | 0.0 | 9.76 Comm | 0.014685 | 0.014685 | 0.014685 | 0.0 | 1.63 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0098782 | 0.0098782 | 0.0098782 | 0.0 | 1.10 Other | | 0.096 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162409 -330.11464 -330.11464 449.2077 32.829053 42.198421 1272.5956 -330.11464 0 1162500 -330.12505 -330.12505 -0.81339348 -0.9733187 -1.2138175 -0.25304429 -330.12505 0 1162600 -330.1251 -330.1251 -0.81667233 2.7268312 -6.1214176 0.94456947 -330.1251 0 1162700 -330.12511 -330.12511 -2.1396639 -1.7610985 -0.69490839 -3.9629848 -330.12511 0 1162800 -330.12511 -330.12511 -0.0030356424 -0.001564731 -0.0085803274 0.0010381311 -330.12511 0 1162900 -330.12511 -330.12511 -0.0007896399 -0.0010395862 -0.00070624206 -0.00062309147 -330.12511 0 1163000 -330.12511 -330.12511 -7.7542937e-05 -8.5967866e-05 -7.9520159e-05 -6.7140787e-05 -330.12511 0 1163100 -330.12511 -330.12511 -1.3586745e-06 -8.10695e-07 -1.8429058e-06 -1.4224228e-06 -330.12511 0 1163185 -330.12511 -330.12511 1.4733629e-08 1.5910242e-08 1.5707563e-08 1.2583082e-08 -330.12511 0 Loop time of 1.34314 on 1 procs for 776 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114640686 -330.125106298 -330.125106298 Force two-norm initial, final = 1.63966 3.7009e-11 Force max component initial, final = 1.57732 1.97312e-11 Final line search alpha, max atom move = 1 1.97312e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1352 | 1.1352 | 1.1352 | 0.0 | 84.52 Neigh | 0.083699 | 0.083699 | 0.083699 | 0.0 | 6.23 Comm | 0.022161 | 0.022161 | 0.022161 | 0.0 | 1.65 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1011 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163185 -330.03147 -330.03147 430.08 -17.327194 49.029683 1258.5375 -330.03147 0 1163200 -330.04048 -330.04048 -180.16267 -3.1584931 -429.90936 -107.42016 -330.04048 0 1163300 -330.04139 -330.04139 -1.009606 1.5979956 -0.55519698 -4.0716167 -330.04139 0 1163400 -330.04139 -330.04139 0.32905278 -0.53535869 0.66499534 0.85752168 -330.04139 0 1163500 -330.04139 -330.04139 0.23509481 0.2024303 -0.20234528 0.70519941 -330.04139 0 1163600 -330.04139 -330.04139 0.0038719673 -0.03846168 -0.012067027 0.062144609 -330.04139 0 1163665 -330.04139 -330.04139 -3.3144148e-05 -0.0011595075 0.0015141604 -0.00045408538 -330.04139 0 Loop time of 0.782201 on 1 procs for 480 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031472906 -330.041394057 -330.041394057 Force two-norm initial, final = 1.62031 3.8219e-06 Force max component initial, final = 1.5604 1.87787e-06 Final line search alpha, max atom move = 1 1.87787e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59573 | 0.59573 | 0.59573 | 0.0 | 76.16 Neigh | 0.098377 | 0.098377 | 0.098377 | 0.0 | 12.58 Comm | 0.013816 | 0.013816 | 0.013816 | 0.0 | 1.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.06 Other | | 0.07368 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163665 -329.95308 -329.95308 404.5101 -38.102791 53.232981 1198.4001 -329.95308 0 1163700 -329.96147 -329.96147 -3.7497186 -3.0648875 -0.16284954 -8.0214188 -329.96147 0 1163800 -329.96182 -329.96182 0.31984412 -3.6997803 2.3508002 2.3085125 -329.96182 0 1163900 -329.96182 -329.96182 1.1318337 0.3416399 0.89811971 2.1557416 -329.96182 0 1164000 -329.96182 -329.96182 0.6966928 1.1629638 -0.06517966 0.9922942 -329.96182 0 1164100 -329.96182 -329.96182 0.1329362 0.059144894 0.073253547 0.26641015 -329.96182 0 1164200 -329.96182 -329.96182 7.1604953e-05 -1.191855e-05 3.8582068e-05 0.00018815134 -329.96182 0 1164300 -329.96182 -329.96182 7.6224782e-07 2.2500003e-06 4.3834866e-06 -4.3467434e-06 -329.96182 0 1164371 -329.96182 -329.96182 1.3026652e-07 1.3908336e-07 1.3893548e-07 1.1278074e-07 -329.96182 0 Loop time of 1.20695 on 1 procs for 706 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 = -329.953082373 -329.961824418 -329.961824418 Force two-norm initial, final = 1.54245 3.45677e-10 Force max component initial, final = 1.48632 1.72591e-10 Final line search alpha, max atom move = 1 1.72591e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 85.37 Neigh | 0.060679 | 0.060679 | 0.060679 | 0.0 | 5.03 Comm | 0.047289 | 0.047289 | 0.047289 | 0.0 | 3.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.07 Other | | 0.0676 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164371 -329.99034 -329.99034 -136.54824 -46.209384 31.122025 -394.55736 -329.99034 0 1164400 -329.99131 -329.99131 47.525105 31.973599 60.475831 50.125884 -329.99131 0 1164500 -329.99137 -329.99137 0.38157354 -1.5990981 1.4648557 1.278963 -329.99137 0 1164600 -329.99137 -329.99137 -0.033839587 -0.21691617 0.16502068 -0.049623269 -329.99137 0 1164700 -329.99137 -329.99137 -0.0092531288 0.081679057 -0.055213947 -0.054224497 -329.99137 0 1164800 -329.99137 -329.99137 1.5753037e-05 -9.6539216e-05 -0.00074883844 0.00089263677 -329.99137 0 1164900 -329.99137 -329.99137 -7.1641941e-07 6.7062035e-06 -1.2530716e-05 3.6752545e-06 -329.99137 0 1165000 -329.99137 -329.99137 -3.9060351e-09 4.1988084e-08 -6.9333599e-08 1.562741e-08 -329.99137 0 1165100 -329.99137 -329.99137 -2.8366777e-08 3.5228457e-09 -3.2057003e-08 -5.6566172e-08 -329.99137 0 1165117 -329.99137 -329.99137 -6.2838055e-08 -5.5126383e-08 -7.2472408e-08 -6.0915374e-08 -329.99137 0 Loop time of 0.567553 on 1 procs for 746 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 = -329.990335656 -329.991366713 -329.991366713 Force two-norm initial, final = 0.510827 1.36716e-10 Force max component initial, final = 0.489506 8.9896e-11 Final line search alpha, max atom move = 1 8.9896e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45757 | 0.45757 | 0.45757 | 0.0 | 80.62 Neigh | 0.035837 | 0.035837 | 0.035837 | 0.0 | 6.31 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 3.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.12 Other | | 0.0507 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165117 -329.91333 -329.91333 358.83617 -52.286695 55.461145 1073.3341 -329.91333 0 1165200 -329.92021 -329.92021 6.4988245 -18.843724 41.088966 -2.7487686 -329.92021 0 1165300 -329.92026 -329.92026 -0.20750873 -2.3508419 -1.0465099 2.7748256 -329.92026 0 1165400 -329.92026 -329.92026 0.80469088 0.73383718 -1.2875716 2.967807 -329.92026 0 1165500 -329.92026 -329.92026 -0.42135182 -0.68016235 -0.25322391 -0.33066919 -329.92026 0 1165600 -329.92026 -329.92026 -0.0099972744 -0.026421513 -0.008320906 0.0047505961 -329.92026 0 1165700 -329.92026 -329.92026 5.0967486e-05 -5.4178119e-05 0.00010891925 9.8161329e-05 -329.92026 0 1165800 -329.92026 -329.92026 1.5323752e-05 2.069292e-05 1.1134977e-05 1.414336e-05 -329.92026 0 1165900 -329.92026 -329.92026 1.2238524e-08 1.462538e-08 1.4801747e-08 7.2884459e-09 -329.92026 0 Loop time of 0.745096 on 1 procs for 783 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.913330764 -329.92026121 -329.92026121 Force two-norm initial, final = 1.38214 3.33471e-11 Force max component initial, final = 1.33147 1.83664e-11 Final line search alpha, max atom move = 1 1.83664e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60972 | 0.60972 | 0.60972 | 0.0 | 81.83 Neigh | 0.044108 | 0.044108 | 0.044108 | 0.0 | 5.92 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 2.75 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.10 Other | | 0.06993 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165900 -329.85298 -329.85298 316.91212 -51.459176 51.516319 950.67921 -329.85298 0 1166000 -329.85829 -329.85829 -2.7179927 1.303735 -8.0136481 -1.4440651 -329.85829 0 1166100 -329.85831 -329.85831 -0.044469164 0.49655963 -1.4006609 0.77069383 -329.85831 0 1166200 -329.85831 -329.85831 0.058313681 0.23070097 0.43202116 -0.48778109 -329.85831 0 1166300 -329.85831 -329.85831 0.12896953 0.10684045 0.10688921 0.17317893 -329.85831 0 1166400 -329.85831 -329.85831 0.0028989461 0.0028237128 0.0063078217 -0.00043469624 -329.85831 0 1166500 -329.85831 -329.85831 0.00014843318 -0.00033214844 0.00024545825 0.00053198974 -329.85831 0 1166600 -329.85831 -329.85831 0.00028578597 0.0002444538 -2.5603356e-05 0.00063850747 -329.85831 0 1166609 -329.85831 -329.85831 -2.7560586e-08 5.1035536e-06 7.9016823e-06 -1.3087918e-05 -329.85831 0 Loop time of 0.937719 on 1 procs for 709 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 = -329.852984956 -329.858311472 -329.858311472 Force two-norm initial, final = 1.22377 4.87915e-08 Force max component initial, final = 1.17966 1.62382e-08 Final line search alpha, max atom move = 1 1.62382e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75562 | 0.75562 | 0.75562 | 0.0 | 80.58 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 4.94 Comm | 0.034688 | 0.034688 | 0.034688 | 0.0 | 3.70 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.08 Other | | 0.1002 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166609 -329.80263 -329.80263 262.28643 -57.036336 42.387604 801.50801 -329.80263 0 1166700 -329.80635 -329.80635 2.6935368 3.3828586 2.75382 1.9439316 -329.80635 0 1166800 -329.80636 -329.80636 1.5763412 1.3757241 1.2428859 2.1104136 -329.80636 0 1166900 -329.80636 -329.80636 -0.31796669 -0.6869601 -0.66635419 0.39941423 -329.80636 0 1167000 -329.80636 -329.80636 -0.087961306 -0.1604053 -0.12596581 0.022487185 -329.80636 0 1167100 -329.80636 -329.80636 0.0002056546 -4.400538e-05 0.0013972505 -0.00073628136 -329.80636 0 1167131 -329.80636 -329.80636 0.00037590525 -0.0030337684 0.00081366225 0.0033478219 -329.80636 0 Loop time of 0.785838 on 1 procs for 522 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802627599 -329.806359798 -329.806359798 Force two-norm initial, final = 1.03213 5.76272e-06 Force max component initial, final = 0.994819 4.15482e-06 Final line search alpha, max atom move = 1 4.15482e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64544 | 0.64544 | 0.64544 | 0.0 | 82.13 Neigh | 0.066485 | 0.066485 | 0.066485 | 0.0 | 8.46 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 1.99 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.05755 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167131 -329.76206 -329.76206 205.89583 -54.643626 32.224675 640.10643 -329.76206 0 1167200 -329.76439 -329.76439 3.1329163 -4.1428224 5.0816654 8.4599059 -329.76439 0 1167300 -329.76442 -329.76442 -2.7528836 -3.0041179 -2.64131 -2.613223 -329.76442 0 1167400 -329.76442 -329.76442 -0.85094645 -0.53853216 -0.42329701 -1.5910102 -329.76442 0 1167500 -329.76442 -329.76442 -0.092658847 -0.08756116 -0.095158939 -0.09525644 -329.76442 0 1167600 -329.76442 -329.76442 -8.9266758e-05 0.0019226322 -0.0020635344 -0.00012689804 -329.76442 0 1167636 -329.76442 -329.76442 -2.4875545e-06 2.1440841e-06 -5.1929102e-06 -4.4138375e-06 -329.76442 0 Loop time of 0.696718 on 1 procs for 505 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 = -329.762058015 -329.764422539 -329.764422539 Force two-norm initial, final = 0.824768 7.1515e-08 Force max component initial, final = 0.794666 2.17521e-08 Final line search alpha, max atom move = 1 2.17521e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58562 | 0.58562 | 0.58562 | 0.0 | 84.05 Neigh | 0.042038 | 0.042038 | 0.042038 | 0.0 | 6.03 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 2.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.08 Other | | 0.0531 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167636 -329.73127 -329.73127 155.99557 -32.246139 23.345809 476.88705 -329.73127 0 1167700 -329.73257 -329.73257 -5.6912498 -7.2976468 -7.5061308 -2.269972 -329.73257 0 1167800 -329.73259 -329.73259 0.66785864 2.1388917 0.2729613 -0.40827712 -329.73259 0 1167900 -329.73259 -329.73259 0.0038083412 -0.15750754 0.11851145 0.050421106 -329.73259 0 1168000 -329.73259 -329.73259 0.00032984917 -0.089642952 0.1421609 -0.051528398 -329.73259 0 1168053 -329.73259 -329.73259 -9.9268215e-06 -0.0081661602 0.005257674 0.0028787057 -329.73259 0 Loop time of 0.499551 on 1 procs for 417 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 = -329.731272169 -329.732588306 -329.732588306 Force two-norm initial, final = 0.613609 2.54494e-05 Force max component initial, final = 0.592139 1.01417e-05 Final line search alpha, max atom move = 1 1.01417e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41325 | 0.41325 | 0.41325 | 0.0 | 82.72 Neigh | 0.027492 | 0.027492 | 0.027492 | 0.0 | 5.50 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 2.39 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04635 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168053 -329.71081 -329.71081 109.53956 -0.05937904 15.414308 313.26376 -329.71081 0 1168100 -329.71138 -329.71138 -2.40778 -1.5824095 -1.4984036 -4.142527 -329.71138 0 1168200 -329.71139 -329.71139 -0.94631658 -0.76363929 -2.020275 -0.055035475 -329.71139 0 1168300 -329.71139 -329.71139 -0.99746245 -0.89293463 0.40823929 -2.507692 -329.71139 0 1168400 -329.71139 -329.71139 -0.37885605 -0.42056673 -0.87754833 0.16154691 -329.71139 0 1168500 -329.71139 -329.71139 0.016612927 0.018843418 0.022431495 0.0085638679 -329.71139 0 1168600 -329.71139 -329.71139 6.797326e-05 -0.00058289962 -0.00026124027 0.0010480597 -329.71139 0 1168700 -329.71139 -329.71139 1.5691551e-06 3.790638e-06 2.1211589e-06 -1.2043316e-06 -329.71139 0 1168800 -329.71139 -329.71139 -2.5892557e-06 -2.8192659e-06 -4.9374269e-06 -1.1074455e-08 -329.71139 0 1168829 -329.71139 -329.71139 6.9646951e-08 6.3607232e-08 1.1192255e-07 3.3411073e-08 -329.71139 0 Loop time of 1.22962 on 1 procs for 776 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 = -329.710814768 -329.711393286 -329.711393286 Force two-norm initial, final = 0.402365 2.67053e-10 Force max component initial, final = 0.389025 1.39005e-10 Final line search alpha, max atom move = 1 1.39005e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 82.03 Neigh | 0.03392 | 0.03392 | 0.03392 | 0.0 | 2.76 Comm | 0.035719 | 0.035719 | 0.035719 | 0.0 | 2.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.1504 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1168829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168829 -329.70141 -329.70141 54.649409 12.639634 7.2047949 144.1038 -329.70141 0 1168900 -329.70154 -329.70154 -1.4977229 -3.2020325 0.12505055 -1.4161868 -329.70154 0 1169000 -329.70154 -329.70154 -0.15596601 -0.14515072 0.95366962 -1.2764169 -329.70154 0 1169100 -329.70154 -329.70154 -0.068638063 -0.015837915 -0.07328069 -0.11679558 -329.70154 0 1169200 -329.70154 -329.70154 0.058549176 0.10023261 0.05196562 0.023449295 -329.70154 0 1169300 -329.70154 -329.70154 0.0060881339 0.017290807 0.00070631835 0.00026727618 -329.70154 0 1169400 -329.70154 -329.70154 0.00082017691 0.00013695207 0.0004601418 0.0018634368 -329.70154 0 1169500 -329.70154 -329.70154 -5.3301786e-07 -1.0853285e-05 -2.027039e-05 2.9524622e-05 -329.70154 0 1169508 -329.70154 -329.70154 -4.3844311e-07 1.9704624e-06 1.0948498e-06 -4.3806416e-06 -329.70154 0 Loop time of 0.523596 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.701409342 -329.701543961 -329.701543961 Force two-norm initial, final = 0.186265 7.74862e-09 Force max component initial, final = 0.178972 5.4406e-09 Final line search alpha, max atom move = 1 5.4406e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44759 | 0.44759 | 0.44759 | 0.0 | 85.48 Neigh | 0.0090218 | 0.0090218 | 0.0090218 | 0.0 | 1.72 Comm | 0.015844 | 0.015844 | 0.015844 | 0.0 | 3.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.05033 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 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 : 1169508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169508 -329.70339 -329.70339 -11.032806 -2.2846369 -1.4036606 -29.410121 -329.70339 0 1169600 -329.70341 -329.70341 -0.23948584 -0.2477118 -0.61918427 0.14843857 -329.70341 0 1169700 -329.70341 -329.70341 0.17438843 0.23293682 -0.2679046 0.55813308 -329.70341 0 1169800 -329.70341 -329.70341 0.0017731578 0.035150743 0.040823522 -0.070654792 -329.70341 0 1169900 -329.70341 -329.70341 0.0011870004 0.02679701 -0.012398947 -0.010837062 -329.70341 0 1170000 -329.70341 -329.70341 0.0010505503 0.0019137881 0.00069215472 0.00054570808 -329.70341 0 1170100 -329.70341 -329.70341 7.6008788e-05 0.00048150637 -0.00067042382 0.00041694382 -329.70341 0 1170200 -329.70341 -329.70341 -2.3211356e-07 -2.3897685e-06 -1.2869734e-06 2.9804012e-06 -329.70341 0 1170300 -329.70341 -329.70341 1.9593857e-08 2.0281047e-07 -4.974634e-08 -9.4282555e-08 -329.70341 0 1170385 -329.70341 -329.70341 -5.0890236e-09 -3.0341542e-09 -6.302971e-09 -5.9299457e-09 -329.70341 0 Loop time of 0.886818 on 1 procs for 877 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.703388106 -329.703407586 -329.703407586 Force two-norm initial, final = 0.0410266 1.53216e-11 Force max component initial, final = 0.0365282 7.82837e-12 Final line search alpha, max atom move = 1 7.82837e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77917 | 0.77917 | 0.77917 | 0.0 | 87.86 Neigh | 0.0049157 | 0.0049157 | 0.0049157 | 0.0 | 0.55 Comm | 0.02973 | 0.02973 | 0.02973 | 0.0 | 3.35 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.09 Other | | 0.07202 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 1170385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170385 -329.71662 -329.71662 -71.68579 -10.910159 -9.3787244 -194.76849 -329.71662 0 1170400 -329.71684 -329.71684 -0.68932674 -0.59769295 3.7840792 -5.2543665 -329.71684 0 1170500 -329.71686 -329.71686 -0.31094563 0.60892201 0.38100821 -1.9227671 -329.71686 0 1170600 -329.71686 -329.71686 -0.074667198 -0.34414916 0.13356824 -0.013420679 -329.71686 0 1170700 -329.71686 -329.71686 -0.29703501 0.10454999 -0.49044803 -0.50520698 -329.71686 0 1170800 -329.71686 -329.71686 -0.00037412811 -0.0020372057 -0.061598125 0.062512947 -329.71686 0 1170887 -329.71686 -329.71686 3.1822092e-05 -0.00011143076 0.00045641066 -0.00024951363 -329.71686 0 Loop time of 0.731449 on 1 procs for 502 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.716615798 -329.71686205 -329.71686205 Force two-norm initial, final = 0.251061 1.32627e-06 Force max component initial, final = 0.241905 5.66826e-07 Final line search alpha, max atom move = 1 5.66826e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62678 | 0.62678 | 0.62678 | 0.0 | 85.69 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 3.46 Comm | 0.012136 | 0.012136 | 0.012136 | 0.0 | 1.66 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.06659 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1170887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170887 -329.74057 -329.74057 -117.13677 9.3130423 -16.002868 -344.72047 -329.74057 0 1170900 -329.74124 -329.74124 -26.381706 -7.1926868 -9.5704617 -62.38197 -329.74124 0 1171000 -329.74132 -329.74132 1.0048684 0.046433167 -3.0328533 6.0010253 -329.74132 0 1171100 -329.74132 -329.74132 0.24940538 0.28460397 0.25468233 0.20892985 -329.74132 0 1171200 -329.74132 -329.74132 0.094494312 0.10503625 0.036609451 0.14183723 -329.74132 0 1171300 -329.74132 -329.74132 0.0005746132 0.0058993029 -0.0037823118 -0.0003931515 -329.74132 0 1171317 -329.74132 -329.74132 0.00080497994 0.0016208088 0.002024491 -0.00123036 -329.74132 0 Loop time of 0.39983 on 1 procs for 430 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.740565031 -329.741320931 -329.741320931 Force two-norm initial, final = 0.443246 3.60163e-06 Force max component initial, final = 0.42812 2.514e-06 Final line search alpha, max atom move = 1 2.514e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31732 | 0.31732 | 0.31732 | 0.0 | 79.36 Neigh | 0.020448 | 0.020448 | 0.020448 | 0.0 | 5.11 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 2.66 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.05092 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1171317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171317 -329.77454 -329.77454 -156.77448 37.706115 -22.125707 -485.90384 -329.77454 0 1171400 -329.77605 -329.77605 -5.7748614 -7.1674283 0.62891169 -10.786068 -329.77605 0 1171500 -329.77606 -329.77606 0.19053786 -1.1173317 0.22961521 1.4593301 -329.77606 0 1171600 -329.77606 -329.77606 -0.054530853 -0.17837088 -0.0047080769 0.019486393 -329.77606 0 1171700 -329.77606 -329.77606 -0.0045670236 0.010474201 -0.017429197 -0.0067460748 -329.77606 0 1171800 -329.77606 -329.77606 0.00030776462 0.00078261124 -0.00056876204 0.00070944467 -329.77606 0 1171900 -329.77606 -329.77606 1.225479e-05 -2.3006662e-06 1.7830973e-05 2.1234063e-05 -329.77606 0 1172000 -329.77606 -329.77606 -7.6302357e-08 9.7594509e-07 -2.3167995e-06 1.1119473e-06 -329.77606 0 1172072 -329.77606 -329.77606 -1.3555311e-08 -5.6962842e-08 1.1054569e-08 5.2423405e-09 -329.77606 0 Loop time of 1.17417 on 1 procs for 755 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774540931 -329.776063179 -329.776063179 Force two-norm initial, final = 0.626034 7.27433e-11 Force max component initial, final = 0.603396 7.07218e-11 Final line search alpha, max atom move = 1 7.07218e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9518 | 0.9518 | 0.9518 | 0.0 | 81.06 Neigh | 0.064493 | 0.064493 | 0.064493 | 0.0 | 5.49 Comm | 0.03229 | 0.03229 | 0.03229 | 0.0 | 2.75 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.1246 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172072 -329.81824 -329.81824 -202.32328 48.681687 -29.236982 -626.41456 -329.81824 0 1172100 -329.82068 -329.82068 6.1236591 34.260608 -16.865735 0.9761048 -329.82068 0 1172200 -329.82082 -329.82082 1.2091569 1.6045165 0.10737392 1.9155804 -329.82082 0 1172300 -329.82082 -329.82082 -0.033033749 -0.79502217 0.85116145 -0.15524053 -329.82082 0 1172400 -329.82083 -329.82083 -0.15289006 -0.37853067 -0.50156951 0.42143001 -329.82083 0 1172500 -329.82083 -329.82083 0.0056294218 -0.0021859063 -0.0022971845 0.021371356 -329.82083 0 1172600 -329.82083 -329.82083 -1.5782273e-05 -5.616869e-05 4.166899e-05 -3.2847119e-05 -329.82083 0 1172700 -329.82083 -329.82083 -1.056291e-07 2.0763631e-07 -9.7971565e-07 4.5519205e-07 -329.82083 0 1172780 -329.82083 -329.82083 1.590307e-07 8.1298705e-08 1.9558173e-07 2.0021165e-07 -329.82083 0 Loop time of 0.907843 on 1 procs for 708 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 = -329.818244638 -329.82082527 -329.82082527 Force two-norm initial, final = 0.80679 5.6365e-10 Force max component initial, final = 0.777772 2.4861e-10 Final line search alpha, max atom move = 1 2.4861e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72526 | 0.72526 | 0.72526 | 0.0 | 79.89 Neigh | 0.029544 | 0.029544 | 0.029544 | 0.0 | 3.25 Comm | 0.032285 | 0.032285 | 0.032285 | 0.0 | 3.56 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.1198 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172780 -329.87198 -329.87198 -254.12593 40.661354 -37.721232 -765.3179 -329.87198 0 1172800 -329.87563 -329.87563 -1.2667536 18.997553 3.2721577 -26.069971 -329.87563 0 1172900 -329.87592 -329.87592 0.98858896 0.98183597 0.84405249 1.1398784 -329.87592 0 1173000 -329.87592 -329.87592 -0.13851093 0.24903119 -0.73949884 0.07493485 -329.87592 0 1173100 -329.87592 -329.87592 -0.54356324 -0.16046399 -0.83001627 -0.64020946 -329.87592 0 1173200 -329.87592 -329.87592 0.021848411 0.017292646 0.02332543 0.024927157 -329.87592 0 1173300 -329.87592 -329.87592 1.2884596e-05 1.4607506e-05 -5.3637329e-06 2.9410015e-05 -329.87592 0 1173371 -329.87592 -329.87592 -1.2698684e-05 -9.5224434e-06 -1.23927e-05 -1.6180908e-05 -329.87592 0 Loop time of 1.02605 on 1 procs for 591 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87198392 -329.875924414 -329.875924414 Force two-norm initial, final = 0.98396 2.79452e-08 Force max component initial, final = 0.95006 2.00891e-08 Final line search alpha, max atom move = 1 2.00891e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88682 | 0.88682 | 0.88682 | 0.0 | 86.43 Neigh | 0.074238 | 0.074238 | 0.074238 | 0.0 | 7.24 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 1.61 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.06 Other | | 0.04775 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173371 -329.93617 -329.93617 -301.32689 30.877174 -45.063701 -889.79413 -329.93617 0 1173400 -329.94132 -329.94132 -115.78721 -162.17421 -29.999992 -155.18742 -329.94132 0 1173500 -329.94163 -329.94163 9.6441259 -2.0832016 18.680636 12.334944 -329.94163 0 1173600 -329.94164 -329.94164 0.61699874 -0.21354699 1.2484096 0.81613364 -329.94164 0 1173700 -329.94164 -329.94164 0.40038081 0.83787349 0.64920188 -0.28593294 -329.94164 0 1173800 -329.94164 -329.94164 0.0055879808 -0.052233167 0.044599706 0.024397404 -329.94164 0 1173900 -329.94164 -329.94164 0.0027249761 0.0084997858 0.018007363 -0.01833222 -329.94164 0 1174000 -329.94164 -329.94164 -0.0035745485 -0.011188961 0.0014705758 -0.0010052601 -329.94164 0 1174100 -329.94164 -329.94164 -0.00012987181 -0.00033746643 2.4874499e-05 -7.7023499e-05 -329.94164 0 1174200 -329.94164 -329.94164 -5.0553429e-06 -0.00012772602 3.7087244e-05 7.5472749e-05 -329.94164 0 1174214 -329.94164 -329.94164 -0.000504426 -0.00053226542 -0.0004812632 -0.00049974938 -329.94164 0 Loop time of 0.906205 on 1 procs for 843 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.936168747 -329.941640768 -329.941640768 Force two-norm initial, final = 1.14309 1.08652e-06 Force max component initial, final = 1.10432 6.60314e-07 Final line search alpha, max atom move = 1 6.60314e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72465 | 0.72465 | 0.72465 | 0.0 | 79.97 Neigh | 0.059271 | 0.059271 | 0.059271 | 0.0 | 6.54 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.09727 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174214 -330.01014 -330.01014 -331.2916 33.220348 -47.701162 -979.39397 -330.01014 0 1174300 -330.01696 -330.01696 -7.6983653 -11.758756 -14.721567 3.3852273 -330.01696 0 1174400 -330.01701 -330.01701 -0.38811736 -0.42816967 -0.11378405 -0.62239836 -330.01701 0 1174500 -330.01701 -330.01701 -0.17082845 -0.24006154 -0.13200093 -0.14042289 -330.01701 0 1174600 -330.01701 -330.01701 0.027857169 0.13756191 -0.036396005 -0.017594395 -330.01701 0 1174700 -330.01701 -330.01701 0.02022639 0.0014195212 -0.028728627 0.087988275 -330.01701 0 1174800 -330.01701 -330.01701 0.015211915 0.0041519355 0.034451294 0.0070325137 -330.01701 0 1174900 -330.01701 -330.01701 0.019188808 0.011341571 0.025421676 0.020803177 -330.01701 0 1175000 -330.01701 -330.01701 0.0079242891 0.007360325 0.0089220636 0.0074904786 -330.01701 0 1175032 -330.01701 -330.01701 0.00024010544 0.00091770141 -0.00083802719 0.0006406421 -330.01701 0 Loop time of 1.30996 on 1 procs for 818 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.010135534 -330.01701219 -330.01701219 Force two-norm initial, final = 1.25871 3.29968e-06 Force max component initial, final = 1.21518 1.13808e-06 Final line search alpha, max atom move = 1 1.13808e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 77.34 Neigh | 0.078432 | 0.078432 | 0.078432 | 0.0 | 5.99 Comm | 0.077469 | 0.077469 | 0.077469 | 0.0 | 5.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.1399 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175032 -330.09111 -330.09111 -342.79163 37.952035 -46.327807 -1019.9991 -330.09111 0 1175100 -330.09877 -330.09877 -2.8699638 -2.2222961 -1.6224231 -4.765172 -330.09877 0 1175200 -330.09897 -330.09897 2.8705237 6.3245939 2.5661617 -0.27918472 -330.09897 0 1175300 -330.09897 -330.09897 1.778586 0.15780578 2.5228949 2.6550573 -330.09897 0 1175400 -330.09897 -330.09897 -0.47318334 -2.2390459 0.096500154 0.72299572 -330.09897 0 1175500 -330.09897 -330.09897 -0.20205069 -0.17139136 -0.27685863 -0.15790206 -330.09897 0 1175600 -330.09897 -330.09897 -0.0022778145 -0.01262826 -0.009314515 0.015109331 -330.09897 0 1175700 -330.09897 -330.09897 -0.0030593678 -0.010730865 -0.00024538305 0.0017981443 -330.09897 0 1175800 -330.09897 -330.09897 0.00012925875 0.00014038142 0.00011160599 0.00013578884 -330.09897 0 1175862 -330.09897 -330.09897 7.4266448e-07 5.86696e-07 8.5027667e-07 7.9102076e-07 -330.09897 0 Loop time of 1.1963 on 1 procs for 830 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.091113701 -330.098974495 -330.098974495 Force two-norm initial, final = 1.31259 1.85624e-09 Force max component initial, final = 1.26518 1.05436e-09 Final line search alpha, max atom move = 1 1.05436e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97676 | 0.97676 | 0.97676 | 0.0 | 81.65 Neigh | 0.092124 | 0.092124 | 0.092124 | 0.0 | 7.70 Comm | 0.037699 | 0.037699 | 0.037699 | 0.0 | 3.15 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.08871 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175862 -330.1743 -330.1743 -343.16824 24.672782 -44.194335 -1009.9832 -330.1743 0 1175900 -330.18219 -330.18219 35.447006 75.259743 17.560482 13.520793 -330.18219 0 1176000 -330.18255 -330.18255 0.10357984 1.1956099 -1.1917187 0.30684837 -330.18255 0 1176100 -330.18255 -330.18255 0.3120924 0.85369524 -0.24803361 0.33061556 -330.18255 0 1176200 -330.18255 -330.18255 -0.51300708 -0.58700241 -0.6220885 -0.32993032 -330.18255 0 1176300 -330.18255 -330.18255 -0.017319524 -0.019870279 -0.017369908 -0.014718386 -330.18255 0 1176400 -330.18255 -330.18255 -1.0393116e-05 -0.00020968638 0.00024317054 -6.4663513e-05 -330.18255 0 1176500 -330.18255 -330.18255 -2.0634121e-07 -3.8487002e-07 -1.4484213e-07 -8.9311477e-08 -330.18255 0 1176600 -330.18255 -330.18255 -5.8920303e-08 -8.9651174e-08 -3.889332e-08 -4.8216416e-08 -330.18255 0 1176614 -330.18255 -330.18255 7.6172776e-09 7.9942028e-09 6.912003e-09 7.9456271e-09 -330.18255 0 Loop time of 0.608579 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.174301091 -330.182554711 -330.182554711 Force two-norm initial, final = 1.30154 1.79193e-11 Force max component initial, final = 1.25237 9.90727e-12 Final line search alpha, max atom move = 1 9.90727e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49582 | 0.49582 | 0.49582 | 0.0 | 81.47 Neigh | 0.037075 | 0.037075 | 0.037075 | 0.0 | 6.09 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 3.16 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.13 Other | | 0.05552 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176614 -330.25359 -330.25359 -333.29002 -12.23374 -40.699896 -946.93642 -330.25359 0 1176700 -330.26141 -330.26141 -5.5614204 -7.844972 4.6919197 -13.531209 -330.26141 0 1176800 -330.26146 -330.26146 0.39540555 0.01044786 0.094723173 1.0810456 -330.26146 0 1176900 -330.26146 -330.26146 -0.22109487 0.39792946 0.66989496 -1.731109 -330.26146 0 1177000 -330.26146 -330.26146 -1.1165133 -0.79040506 -1.6841594 -0.87497555 -330.26146 0 1177093 -330.26146 -330.26146 -0.0041280064 0.081085012 -0.063974711 -0.02949432 -330.26146 0 Loop time of 0.592706 on 1 procs for 479 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.253589392 -330.261456397 -330.261456397 Force two-norm initial, final = 1.22224 0.000140192 Force max component initial, final = 1.17385 0.000100462 Final line search alpha, max atom move = 1 0.000100462 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47314 | 0.47314 | 0.47314 | 0.0 | 79.83 Neigh | 0.034126 | 0.034126 | 0.034126 | 0.0 | 5.76 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 2.10 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.08 Other | | 0.07243 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177093 -330.32199 -330.32199 -301.57638 -60.725211 -30.732356 -813.27158 -330.32199 0 1177100 -330.32698 -330.32698 -38.331462 -43.048928 -44.331083 -27.614374 -330.32698 0 1177200 -330.32838 -330.32838 28.90584 59.591836 -10.341764 37.467449 -330.32838 0 1177300 -330.3284 -330.3284 -0.44912074 -0.86281995 0.712125 -1.1966673 -330.3284 0 1177400 -330.3284 -330.3284 -0.97330329 -1.1770357 -1.0836454 -0.65922883 -330.3284 0 1177500 -330.3284 -330.3284 -0.35384358 -0.19445392 -0.74522971 -0.12184711 -330.3284 0 1177600 -330.3284 -330.3284 -0.03574806 0.025053733 -0.050927704 -0.081370211 -330.3284 0 1177700 -330.3284 -330.3284 -0.016589859 -0.046262938 -0.0079235969 0.0044169567 -330.3284 0 1177734 -330.3284 -330.3284 -0.013545482 -0.027076832 0.0007343891 -0.014294002 -330.3284 0 Loop time of 0.920508 on 1 procs for 641 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.321994778 -330.328401728 -330.328401728 Force two-norm initial, final = 1.05379 4.50499e-05 Force max component initial, final = 1.00787 3.35402e-05 Final line search alpha, max atom move = 1 3.35402e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6606 | 0.6606 | 0.6606 | 0.0 | 71.76 Neigh | 0.14561 | 0.14561 | 0.14561 | 0.0 | 15.82 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 2.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.07 Other | | 0.09474 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177734 -330.37207 -330.37207 -225.5475 -95.806384 -6.1253089 -574.71079 -330.37207 0 1177800 -330.37571 -330.37571 -8.1828904 -20.97496 -7.316733 3.7430221 -330.37571 0 1177900 -330.37577 -330.37577 -0.058733175 -0.41884393 -0.14648661 0.38913101 -330.37577 0 1178000 -330.37577 -330.37577 0.17717924 0.60263511 -1.6945561 1.6234587 -330.37577 0 1178100 -330.37577 -330.37577 0.00049578377 0.010876433 0.016870677 -0.026259759 -330.37577 0 1178110 -330.37577 -330.37577 -0.010012102 -0.020272156 -0.029954848 0.020190699 -330.37577 0 Loop time of 0.396317 on 1 procs for 376 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 = -330.372065693 -330.375770592 -330.375770592 Force two-norm initial, final = 0.753289 5.16208e-05 Force max component initial, final = 0.712034 3.7102e-05 Final line search alpha, max atom move = 1 3.7102e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32366 | 0.32366 | 0.32366 | 0.0 | 81.67 Neigh | 0.034827 | 0.034827 | 0.034827 | 0.0 | 8.79 Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 2.67 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.09 Other | | 0.02682 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178110 -330.39752 -330.39752 -92.491926 -95.174491 37.510976 -219.81226 -330.39752 0 1178200 -330.39826 -330.39826 -5.1314536 -1.7842102 -9.1917274 -4.4184232 -330.39826 0 1178300 -330.39827 -330.39827 -2.4289917 -4.7764303 -0.56558288 -1.9449619 -330.39827 0 1178400 -330.39827 -330.39827 -3.5084739 -9.7129103 3.3379257 -4.1504372 -330.39827 0 1178500 -330.39828 -330.39828 0.0047541291 0.0062416137 0.0078151343 0.00020563921 -330.39828 0 1178600 -330.39828 -330.39828 0.028412611 0.01876599 0.017732248 0.048739594 -330.39828 0 1178700 -330.39828 -330.39828 -9.6712143e-05 -0.00017759302 -0.00017603354 6.3490128e-05 -330.39828 0 1178800 -330.39828 -330.39828 4.741972e-06 9.7387733e-06 3.8804417e-05 -3.4317274e-05 -330.39828 0 1178900 -330.39828 -330.39828 5.0093927e-08 8.4583219e-08 -3.6389297e-09 6.9337491e-08 -330.39828 0 1178978 -330.39828 -330.39828 6.0659557e-09 1.0406168e-08 5.6500839e-09 2.1416148e-09 -330.39828 0 Loop time of 1.10626 on 1 procs for 868 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397518583 -330.39827966 -330.39827966 Force two-norm initial, final = 0.314984 1.71553e-11 Force max component initial, final = 0.272275 1.28891e-11 Final line search alpha, max atom move = 1 1.28891e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9238 | 0.9238 | 0.9238 | 0.0 | 83.51 Neigh | 0.046444 | 0.046444 | 0.046444 | 0.0 | 4.20 Comm | 0.061651 | 0.061651 | 0.061651 | 0.0 | 5.57 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.07 Other | | 0.07344 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178978 -330.39465 -330.39465 91.975841 -71.931123 107.05007 240.80857 -330.39465 0 1179000 -330.39521 -330.39521 -10.643246 -28.299714 3.618728 -7.2487525 -330.39521 0 1179100 -330.39525 -330.39525 4.2712959 7.8524508 3.5894394 1.3719975 -330.39525 0 1179200 -330.39525 -330.39525 1.1525558 1.7690799 0.00031742907 1.68827 -330.39525 0 1179300 -330.39525 -330.39525 0.45642462 0.22488235 0.47607249 0.66831901 -330.39525 0 1179400 -330.39525 -330.39525 0.61952005 0.70479122 1.0552197 0.098549221 -330.39525 0 1179500 -330.39525 -330.39525 0.53158081 0.95553001 0.83784246 -0.19863003 -330.39525 0 1179600 -330.39525 -330.39525 0.13020207 0.43487724 -0.060141189 0.015870152 -330.39525 0 1179700 -330.39525 -330.39525 -0.098920776 -0.10235477 -0.1000359 -0.094371659 -330.39525 0 1179800 -330.39525 -330.39525 -0.19859102 -0.20805612 -0.22368166 -0.16403529 -330.39525 0 1179900 -330.39525 -330.39525 3.4282847e-05 -4.310739e-05 0.00015695251 -1.0996583e-05 -330.39525 0 1180000 -330.39525 -330.39525 -3.768997e-06 -5.7528214e-06 -2.8732407e-06 -2.6809288e-06 -330.39525 0 1180100 -330.39525 -330.39525 -9.4508277e-08 -1.7870853e-07 2.8684671e-08 -1.3350097e-07 -330.39525 0 1180187 -330.39525 -330.39525 3.9655607e-09 1.6704603e-09 -3.0339637e-09 1.3260185e-08 -330.39525 0 Loop time of 1.16436 on 1 procs for 1209 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 = -330.39465229 -330.395253928 -330.395253928 Force two-norm initial, final = 0.351467 1.72801e-11 Force max component initial, final = 0.298255 1.64224e-11 Final line search alpha, max atom move = 1 1.64224e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 88.18 Neigh | 0.012438 | 0.012438 | 0.012438 | 0.0 | 1.07 Comm | 0.026692 | 0.026692 | 0.026692 | 0.0 | 2.29 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.10 Other | | 0.09716 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180187 -330.36688 -330.36688 209.51578 -86.446516 157.36477 557.62908 -330.36688 0 1180200 -330.36906 -330.36906 5.3226268 18.759477 2.5643055 -5.3559017 -330.36906 0 1180300 -330.36934 -330.36934 7.9118692 1.3172909 14.166623 8.2516937 -330.36934 0 1180400 -330.36935 -330.36935 4.9052796 2.7815292 5.7406629 6.1936466 -330.36935 0 1180500 -330.36935 -330.36935 -0.060501815 0.014590624 0.10409611 -0.30019218 -330.36935 0 1180600 -330.36935 -330.36935 0.0036398845 0.014950082 -0.0011178629 -0.0029125657 -330.36935 0 1180647 -330.36935 -330.36935 -0.0089373179 -0.012819718 -0.0064066275 -0.0075856082 -330.36935 0 Loop time of 0.60882 on 1 procs for 460 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366882294 -330.369348614 -330.369348614 Force two-norm initial, final = 0.753545 2.0136e-05 Force max component initial, final = 0.690703 1.58855e-05 Final line search alpha, max atom move = 1 1.58855e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51899 | 0.51899 | 0.51899 | 0.0 | 85.24 Neigh | 0.046415 | 0.046415 | 0.046415 | 0.0 | 7.62 Comm | 0.01195 | 0.01195 | 0.01195 | 0.0 | 1.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.07 Other | | 0.03094 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180647 -330.3231 -330.3231 257.65302 -114.5617 176.21642 711.30433 -330.3231 0 1180700 -330.32682 -330.32682 -16.01336 -43.049618 -10.982096 5.9916337 -330.32682 0 1180800 -330.32689 -330.32689 3.0271135 3.4627453 3.4764392 2.1421561 -330.32689 0 1180900 -330.32689 -330.32689 0.073698089 0.083193159 0.020318088 0.11758302 -330.32689 0 1181000 -330.32689 -330.32689 0.0038420247 -0.015639332 -0.058132239 0.085297646 -330.32689 0 1181100 -330.32689 -330.32689 0.0010981782 0.001817205 0.00080007361 0.0006772559 -330.32689 0 1181200 -330.32689 -330.32689 8.2238901e-08 -2.264839e-06 1.5603051e-06 9.5125068e-07 -330.32689 0 1181294 -330.32689 -330.32689 1.0135794e-09 2.1839244e-10 -2.7399999e-09 5.5623457e-09 -330.32689 0 Loop time of 0.734304 on 1 procs for 647 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 = -330.323099129 -330.326888757 -330.326888757 Force two-norm initial, final = 0.954598 1.41355e-11 Force max component initial, final = 0.88118 6.88955e-12 Final line search alpha, max atom move = 1 6.88955e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64437 | 0.64437 | 0.64437 | 0.0 | 87.75 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 3.44 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 2.22 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.08 Other | | 0.04765 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181294 -330.27074 -330.27074 269.54646 -133.12332 175.78162 765.98108 -330.27074 0 1181300 -330.27369 -330.27369 54.061539 142.41083 -92.860807 112.63459 -330.27369 0 1181400 -330.27497 -330.27497 -1.2078835 -5.1914769 -3.5630856 5.1309119 -330.27497 0 1181500 -330.27498 -330.27498 2.0793193 1.080785 3.0608636 2.0963091 -330.27498 0 1181600 -330.27498 -330.27498 0.0082094375 0.99459623 0.098251961 -1.0682199 -330.27498 0 1181700 -330.27498 -330.27498 0.31916654 0.40394341 0.2278647 0.32569151 -330.27498 0 1181800 -330.27498 -330.27498 0.002834194 0.0017225963 0.0033302398 0.0034497459 -330.27498 0 1181900 -330.27498 -330.27498 7.6418861e-05 -5.6785189e-05 0.00058444353 -0.00029840176 -330.27498 0 1182000 -330.27498 -330.27498 0.00020818859 0.00020883681 0.00020822333 0.00020750563 -330.27498 0 1182040 -330.27498 -330.27498 -5.1365645e-08 -2.888655e-07 -2.4105827e-07 3.7582684e-07 -330.27498 0 Loop time of 1.19461 on 1 procs for 746 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 = -330.270744782 -330.274979793 -330.274979793 Force two-norm initial, final = 1.02578 2.44649e-09 Force max component initial, final = 0.949078 5.31954e-10 Final line search alpha, max atom move = 1 5.31954e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96248 | 0.96248 | 0.96248 | 0.0 | 80.57 Neigh | 0.047495 | 0.047495 | 0.047495 | 0.0 | 3.98 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 1.51 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.1656 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 1182040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182040 -330.21586 -330.21586 261.82256 -133.22397 164.12584 754.56581 -330.21586 0 1182100 -330.21975 -330.21975 21.681757 51.165838 0.90429786 12.975136 -330.21975 0 1182200 -330.21985 -330.21985 -2.9990418 -6.1709404 -2.2460337 -0.58015129 -330.21985 0 1182300 -330.21985 -330.21985 0.0055434344 -0.26204839 -0.0069139518 0.28559265 -330.21985 0 1182400 -330.21985 -330.21985 -0.60867882 -0.61871313 -0.63049543 -0.5768279 -330.21985 0 1182500 -330.21985 -330.21985 0.026788916 0.061224336 0.076134326 -0.056991915 -330.21985 0 1182600 -330.21985 -330.21985 0.0031254778 0.0073997823 0.0084405048 -0.0064638537 -330.21985 0 1182675 -330.21985 -330.21985 -0.0020571011 0.010826789 -0.005825671 -0.011172421 -330.21985 0 Loop time of 0.964193 on 1 procs for 635 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.215857642 -330.219850345 -330.219850345 Force two-norm initial, final = 1.00812 2.15565e-05 Force max component initial, final = 0.935102 1.38432e-05 Final line search alpha, max atom move = 1 1.38432e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80415 | 0.80415 | 0.80415 | 0.0 | 83.40 Neigh | 0.025246 | 0.025246 | 0.025246 | 0.0 | 2.62 Comm | 0.01653 | 0.01653 | 0.01653 | 0.0 | 1.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.07 Other | | 0.1175 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 64 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 : 1182675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182675 -330.16321 -330.16321 243.73804 -112.05397 146.63361 696.63448 -330.16321 0 1182700 -330.16637 -330.16637 5.2738174 7.3330204 6.7898363 1.6985955 -330.16637 0 1182800 -330.16654 -330.16654 -0.17171278 2.849946 2.7416971 -6.1067814 -330.16654 0 1182900 -330.16654 -330.16654 1.9703699 2.5912829 2.4717307 0.84809603 -330.16654 0 1183000 -330.16654 -330.16654 -0.3311756 0.57096773 -0.74036007 -0.82413446 -330.16654 0 1183100 -330.16654 -330.16654 0.0018675132 -0.092276266 -0.22353895 0.32141775 -330.16654 0 1183200 -330.16654 -330.16654 0.069105315 0.06439829 0.033886718 0.10903094 -330.16654 0 1183300 -330.16654 -330.16654 0.010627448 0.036630538 0.0010506409 -0.0057988345 -330.16654 0 1183400 -330.16654 -330.16654 -0.020134639 -0.020371923 -0.020765333 -0.019266662 -330.16654 0 1183500 -330.16654 -330.16654 4.2353359e-07 1.2704896e-06 -5.5914794e-07 5.5925915e-07 -330.16654 0 1183600 -330.16654 -330.16654 -1.2915707e-08 -7.5103045e-08 1.0267616e-07 -6.6320241e-08 -330.16654 0 1183689 -330.16654 -330.16654 -2.3693167e-10 -8.4815715e-10 1.1632488e-09 -1.0258867e-09 -330.16654 0 Loop time of 1.20433 on 1 procs for 1014 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163212293 -330.166543608 -330.166543608 Force two-norm initial, final = 0.926918 2.91015e-12 Force max component initial, final = 0.863465 1.44199e-12 Final line search alpha, max atom move = 1 1.44199e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0426 | 1.0426 | 1.0426 | 0.0 | 86.57 Neigh | 0.029122 | 0.029122 | 0.029122 | 0.0 | 2.42 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 2.16 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.09 Other | | 0.1054 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183689 -330.11647 -330.11647 217.73496 -76.791531 125.16439 604.83201 -330.11647 0 1183700 -330.11867 -330.11867 -130.98481 -197.93327 -90.08695 -104.93422 -330.11867 0 1183800 -330.11895 -330.11895 1.1436191 0.84741789 0.045185327 2.5382541 -330.11895 0 1183900 -330.11895 -330.11895 -1.147133 -0.55769483 -2.4745813 -0.40912281 -330.11895 0 1184000 -330.11895 -330.11895 -0.2875361 -0.60169148 0.0025805535 -0.26349736 -330.11895 0 1184100 -330.11895 -330.11895 0.01712927 -0.00041538072 0.042517055 0.009286134 -330.11895 0 1184200 -330.11895 -330.11895 0.0015747303 0.0021115684 0.0028599352 -0.00024731265 -330.11895 0 1184300 -330.11895 -330.11895 -6.3689802e-05 -8.3822971e-05 -4.9653894e-05 -5.7592541e-05 -330.11895 0 1184395 -330.11895 -330.11895 2.8155151e-06 2.6043242e-06 2.7357971e-06 3.106424e-06 -330.11895 0 Loop time of 0.709753 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 = energy tolerance Energy initial, next-to-last, final = -330.116474762 -330.118951947 -330.118951947 Force two-norm initial, final = 0.800479 6.16429e-09 Force max component initial, final = 0.749808 3.85065e-09 Final line search alpha, max atom move = 1 3.85065e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58744 | 0.58744 | 0.58744 | 0.0 | 82.77 Neigh | 0.019588 | 0.019588 | 0.019588 | 0.0 | 2.76 Comm | 0.030443 | 0.030443 | 0.030443 | 0.0 | 4.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.07146 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 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 : 1184395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184395 -330.07815 -330.07815 181.5328 -42.165592 98.913755 487.85023 -330.07815 0 1184400 -330.07922 -330.07922 -117.99266 -62.041575 -260.28865 -31.64775 -330.07922 0 1184500 -330.07975 -330.07975 0.73983086 1.2510899 -0.015530367 0.98393307 -330.07975 0 1184600 -330.07975 -330.07975 -0.52338372 -0.80860648 0.60452386 -1.3660685 -330.07975 0 1184700 -330.07975 -330.07975 -0.037999895 0.12430917 -0.19852221 -0.03978664 -330.07975 0 1184800 -330.07975 -330.07975 0.03439553 -0.0028456855 0.10142829 0.0046039815 -330.07975 0 1184900 -330.07975 -330.07975 -0.00011622691 0.00027821924 -3.0749783e-05 -0.0005961502 -330.07975 0 1184962 -330.07975 -330.07975 3.8411906e-05 5.9701095e-05 8.7473425e-05 -3.1938804e-05 -330.07975 0 Loop time of 0.572103 on 1 procs for 567 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.078152248 -330.079752721 -330.079752721 Force two-norm initial, final = 0.642436 2.14212e-07 Force max component initial, final = 0.604884 1.08472e-07 Final line search alpha, max atom move = 1 1.08472e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47778 | 0.47778 | 0.47778 | 0.0 | 83.51 Neigh | 0.033184 | 0.033184 | 0.033184 | 0.0 | 5.80 Comm | 0.014675 | 0.014675 | 0.014675 | 0.0 | 2.57 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.11 Other | | 0.04571 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1184962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184962 -330.04971 -330.04971 136.68345 -13.773506 69.079566 354.74429 -330.04971 0 1185000 -330.05053 -330.05053 -1.9834171 -1.6553935 -3.1003373 -1.1945207 -330.05053 0 1185100 -330.05056 -330.05056 0.94348784 0.70857271 2.1293615 -0.0074707023 -330.05056 0 1185200 -330.05056 -330.05056 0.26612519 0.19699985 0.032655075 0.56872066 -330.05056 0 1185300 -330.05056 -330.05056 0.52767713 1.2490138 0.50799592 -0.17397827 -330.05056 0 1185400 -330.05056 -330.05056 0.29649864 0.022725168 0.42521666 0.44155411 -330.05056 0 1185500 -330.05056 -330.05056 0.0312683 -0.08077495 0.094038 0.08054185 -330.05056 0 1185600 -330.05056 -330.05056 0.0093013185 0.0046370323 0.0090627295 0.014204194 -330.05056 0 1185672 -330.05056 -330.05056 0.0080288525 0.013709638 0.0027613212 0.0076155985 -330.05056 0 Loop time of 0.870392 on 1 procs for 710 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 = -330.049712586 -330.050557086 -330.050557086 Force two-norm initial, final = 0.465008 2.01275e-05 Force max component initial, final = 0.439909 1.70034e-05 Final line search alpha, max atom move = 1 1.70034e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76212 | 0.76212 | 0.76212 | 0.0 | 87.56 Neigh | 0.019278 | 0.019278 | 0.019278 | 0.0 | 2.21 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.06 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.09 Other | | 0.07011 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185672 -330.03213 -330.03213 85.324054 4.9689133 38.787083 212.21617 -330.03213 0 1185700 -330.03242 -330.03242 2.468687 19.145022 -9.1861996 -2.5527616 -330.03242 0 1185800 -330.03244 -330.03244 -0.010251604 -0.0046448595 -0.087020436 0.060910484 -330.03244 0 1185900 -330.03244 -330.03244 0.010561695 0.037825828 0.05227005 -0.058410794 -330.03244 0 1186000 -330.03244 -330.03244 0.0032570582 0.011124093 0.016947298 -0.018300217 -330.03244 0 1186100 -330.03244 -330.03244 0.00012302121 0.00012735764 0.00011699398 0.000124712 -330.03244 0 1186200 -330.03244 -330.03244 1.0769477e-08 1.2026775e-08 4.400403e-09 1.5881252e-08 -330.03244 0 1186210 -330.03244 -330.03244 1.0429874e-08 8.3894619e-09 1.2829581e-08 1.0070579e-08 -330.03244 0 Loop time of 0.40837 on 1 procs for 538 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 = -330.032134751 -330.032438361 -330.032438361 Force two-norm initial, final = 0.277301 2.55934e-11 Force max component initial, final = 0.263192 1.59126e-11 Final line search alpha, max atom move = 1 1.59126e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34248 | 0.34248 | 0.34248 | 0.0 | 83.87 Neigh | 0.014407 | 0.014407 | 0.014407 | 0.0 | 3.53 Comm | 0.012532 | 0.012532 | 0.012532 | 0.0 | 3.07 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03835 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1186210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186210 -330.02606 -330.02606 24.731509 2.7041557 9.2890697 62.201303 -330.02606 0 1186300 -330.02609 -330.02609 -0.38645783 -0.50629747 -0.19809643 -0.4549796 -330.02609 0 1186400 -330.02609 -330.02609 -0.38585504 -0.52296855 -0.23737888 -0.39721767 -330.02609 0 1186500 -330.02609 -330.02609 -0.31727126 -0.48912207 -0.14432307 -0.31836864 -330.02609 0 1186600 -330.02609 -330.02609 -0.019855094 0.38967352 -0.043816876 -0.40542193 -330.02609 0 1186700 -330.02609 -330.02609 0.27924249 0.12213118 0.29798394 0.41761236 -330.02609 0 1186800 -330.02609 -330.02609 -0.036163164 -0.039017286 -0.10749755 0.038025343 -330.02609 0 1186900 -330.02609 -330.02609 -0.017285556 0.18059613 -0.036415235 -0.19603756 -330.02609 0 1187000 -330.02609 -330.02609 0.001543792 -0.012412231 0.024038892 -0.0069952854 -330.02609 0 1187100 -330.02609 -330.02609 -6.1679121e-08 -5.301809e-06 9.9521777e-06 -4.8354061e-06 -330.02609 0 1187113 -330.02609 -330.02609 2.7956552e-05 2.6293133e-05 3.3174185e-05 2.4402338e-05 -330.02609 0 Loop time of 0.666203 on 1 procs for 903 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 = -330.02605945 -330.026092901 -330.026092901 Force two-norm initial, final = 0.0815079 6.15933e-08 Force max component initial, final = 0.0771481 4.11469e-08 Final line search alpha, max atom move = 1 4.11469e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57709 | 0.57709 | 0.57709 | 0.0 | 86.62 Neigh | 0.0054078 | 0.0054078 | 0.0054078 | 0.0 | 0.81 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.12 Other | | 0.06318 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 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 : 1187113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187113 -330.03162 -330.03162 -39.354091 -9.4739711 -19.593348 -88.994953 -330.03162 0 1187200 -330.0317 -330.0317 0.49893648 1.6488471 1.8137944 -1.965832 -330.0317 0 1187300 -330.0317 -330.0317 -0.16952875 -0.63315821 -0.080902488 0.20547444 -330.0317 0 1187400 -330.0317 -330.0317 -0.37042503 -0.4267574 -0.7534935 0.068975815 -330.0317 0 1187500 -330.0317 -330.0317 0.00750701 -0.077156764 -0.01181418 0.11149197 -330.0317 0 1187600 -330.0317 -330.0317 0.03632316 0.023858187 -0.0046767967 0.08978809 -330.0317 0 1187700 -330.0317 -330.0317 0.010840705 0.0080183966 0.0086371271 0.015866591 -330.0317 0 1187800 -330.0317 -330.0317 0.0044292812 0.0034671974 0.006445351 0.0033752953 -330.0317 0 1187866 -330.0317 -330.0317 -3.073781e-05 0.00020233617 -0.00029670897 2.1593743e-06 -330.0317 0 Loop time of 0.683043 on 1 procs for 753 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031618599 -330.031697421 -330.031697421 Force two-norm initial, final = 0.119832 4.46832e-07 Force max component initial, final = 0.110383 3.68002e-07 Final line search alpha, max atom move = 1 3.68002e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59818 | 0.59818 | 0.59818 | 0.0 | 87.58 Neigh | 0.0069048 | 0.0069048 | 0.0069048 | 0.0 | 1.01 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 3.74 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05164 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1187866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187866 -330.04849 -330.04849 -95.605034 -5.8638824 -48.222775 -232.72844 -330.04849 0 1187900 -330.0489 -330.0489 -1.5211005 -3.0657026 0.86593704 -2.363536 -330.0489 0 1188000 -330.04891 -330.04891 -0.06052689 0.33199549 0.2413703 -0.75494647 -330.04891 0 1188100 -330.04891 -330.04891 0.65650488 -0.059122382 0.63667391 1.3919631 -330.04891 0 1188200 -330.04891 -330.04891 0.68553246 0.48780189 0.73939329 0.82940219 -330.04891 0 1188300 -330.04891 -330.04891 -0.0019094744 0.15950535 -0.071230938 -0.094002832 -330.04891 0 1188400 -330.04891 -330.04891 0.0012506034 -0.0056992969 0.011244333 -0.0017932257 -330.04891 0 1188492 -330.04891 -330.04891 1.4693857e-06 -2.0372185e-05 -1.5856862e-05 4.0637204e-05 -330.04891 0 Loop time of 0.630627 on 1 procs for 626 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048485212 -330.04891167 -330.04891167 Force two-norm initial, final = 0.307191 6.16766e-08 Force max component initial, final = 0.288649 5.04021e-08 Final line search alpha, max atom move = 1 5.04021e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51898 | 0.51898 | 0.51898 | 0.0 | 82.30 Neigh | 0.010684 | 0.010684 | 0.010684 | 0.0 | 1.69 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 4.15 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.09 Other | | 0.07412 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1188492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188492 -330.07598 -330.07598 -143.62154 13.302148 -76.615823 -367.55094 -330.07598 0 1188500 -330.07681 -330.07681 -1.1937961 -4.1987228 -18.280935 18.898269 -330.07681 0 1188600 -330.07701 -330.07701 2.0762151 4.7762656 1.7533862 -0.30100644 -330.07701 0 1188700 -330.07701 -330.07701 0.63694793 1.9229238 -0.028922035 0.016842025 -330.07701 0 1188800 -330.07701 -330.07701 0.22119015 0.08130093 0.22573224 0.35653728 -330.07701 0 1188900 -330.07701 -330.07701 0.03889082 0.081606562 -0.0058170662 0.040882963 -330.07701 0 1189000 -330.07701 -330.07701 -0.003782178 -0.0078662645 -0.0082758959 0.0047956264 -330.07701 0 1189100 -330.07701 -330.07701 1.5197788e-05 0.00024353779 -0.00033950686 0.00014156243 -330.07701 0 1189200 -330.07701 -330.07701 1.6651855e-07 -2.7091865e-05 -3.9200212e-05 6.6791633e-05 -330.07701 0 1189300 -330.07701 -330.07701 1.1255963e-07 9.1557549e-08 1.344163e-07 1.1170504e-07 -330.07701 0 1189340 -330.07701 -330.07701 -1.1615477e-07 -9.8429895e-08 -1.1116417e-07 -1.3887024e-07 -330.07701 0 Loop time of 0.820923 on 1 procs for 848 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 = -330.075984925 -330.077013697 -330.077013697 Force two-norm initial, final = 0.484104 2.52489e-10 Force max component initial, final = 0.455829 1.7223e-10 Final line search alpha, max atom move = 1 1.7223e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68769 | 0.68769 | 0.68769 | 0.0 | 83.77 Neigh | 0.051318 | 0.051318 | 0.051318 | 0.0 | 6.25 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 2.45 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.11 Other | | 0.06079 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 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 : 1189340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189340 -330.11323 -330.11323 -186.1285 37.41959 -102.92917 -492.87591 -330.11323 0 1189400 -330.11504 -330.11504 1.1756672 -1.0084779 -2.1881293 6.7236089 -330.11504 0 1189500 -330.11506 -330.11506 -0.34503802 -1.5441544 0.65974635 -0.15070602 -330.11506 0 1189600 -330.11506 -330.11506 -0.03912737 -0.12124868 -0.05165196 0.055518535 -330.11506 0 1189700 -330.11506 -330.11506 0.011433032 0.015334559 0.0087173433 0.010247194 -330.11506 0 1189800 -330.11506 -330.11506 0.020018873 0.02673624 0.014421029 0.018899349 -330.11506 0 1189900 -330.11506 -330.11506 0.0007943101 0.00070039228 0.0010316588 0.00065087925 -330.11506 0 1189943 -330.11506 -330.11506 -2.8095646e-05 -5.4409962e-05 -4.6276263e-07 -2.9414213e-05 -330.11506 0 Loop time of 0.646956 on 1 procs for 603 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113229136 -330.115063746 -330.115063746 Force two-norm initial, final = 0.64944 7.75905e-08 Force max component initial, final = 0.61118 6.74533e-08 Final line search alpha, max atom move = 1 6.74533e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53753 | 0.53753 | 0.53753 | 0.0 | 83.09 Neigh | 0.033849 | 0.033849 | 0.033849 | 0.0 | 5.23 Comm | 0.031302 | 0.031302 | 0.031302 | 0.0 | 4.84 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04362 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 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 : 1189943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189943 -330.15881 -330.15881 -219.73542 66.467226 -124.5384 -601.13508 -330.15881 0 1190000 -330.16147 -330.16147 9.2731379 9.1524905 9.0761792 9.5907441 -330.16147 0 1190100 -330.16155 -330.16155 -1.9834792 -7.7739941 0.070075968 1.7534805 -330.16155 0 1190200 -330.16155 -330.16155 0.0072296636 0.068144152 0.046283177 -0.092738338 -330.16155 0 1190300 -330.16155 -330.16155 -0.00044544399 0.0026481745 0.045832505 -0.049817012 -330.16155 0 1190400 -330.16155 -330.16155 -1.5724138e-05 -0.00012098002 0.00016373447 -8.9926866e-05 -330.16155 0 1190477 -330.16155 -330.16155 -6.5356077e-08 -4.152355e-08 -3.8300539e-08 -1.1624414e-07 -330.16155 0 Loop time of 0.591378 on 1 procs for 534 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158810311 -330.161548127 -330.161548127 Force two-norm initial, final = 0.793161 1.90957e-10 Force max component initial, final = 0.745306 1.44139e-10 Final line search alpha, max atom move = 1 1.44139e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48602 | 0.48602 | 0.48602 | 0.0 | 82.18 Neigh | 0.041157 | 0.041157 | 0.041157 | 0.0 | 6.96 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 2.40 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.08 Other | | 0.04942 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190477 -330.21028 -330.21028 -242.70692 94.492469 -141.64573 -680.96751 -330.21028 0 1190500 -330.21351 -330.21351 57.695861 31.053824 31.230498 110.80326 -330.21351 0 1190600 -330.21383 -330.21383 9.6062092 8.852807 26.417812 -6.4519912 -330.21383 0 1190700 -330.21385 -330.21385 -0.25519609 -1.4524555 -0.088476667 0.77534387 -330.21385 0 1190800 -330.21385 -330.21385 0.077261108 0.095773189 0.020474595 0.11553554 -330.21385 0 1190900 -330.21385 -330.21385 0.0021767808 -0.082768609 0.067724793 0.021574159 -330.21385 0 1191000 -330.21385 -330.21385 0.0056516325 -0.001892373 0.0085100004 0.01033727 -330.21385 0 1191100 -330.21385 -330.21385 2.4921136e-06 -2.0244526e-05 3.8844523e-05 -1.1123656e-05 -330.21385 0 1191200 -330.21385 -330.21385 -7.4894975e-08 1.2241509e-06 1.6070679e-07 -1.6095426e-06 -330.21385 0 1191300 -330.21385 -330.21385 5.3453188e-09 2.7532445e-09 2.8722137e-09 1.0410498e-08 -330.21385 0 1191309 -330.21385 -330.21385 -5.3051118e-09 -5.346195e-09 6.8962825e-10 -1.1258769e-08 -330.21385 0 Loop time of 0.690464 on 1 procs for 832 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.210277676 -330.213847945 -330.213847945 Force two-norm initial, final = 0.900793 1.58814e-11 Force max component initial, final = 0.844128 1.39586e-11 Final line search alpha, max atom move = 1 1.39586e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55612 | 0.55612 | 0.55612 | 0.0 | 80.54 Neigh | 0.046888 | 0.046888 | 0.046888 | 0.0 | 6.79 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.25 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.13 Other | | 0.06396 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 115 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191309 -330.26392 -330.26392 -254.01687 110.82837 -155.16315 -717.71583 -330.26392 0 1191400 -330.26799 -330.26799 9.3407302 -7.3038598 41.962584 -6.636534 -330.26799 0 1191500 -330.26802 -330.26802 -0.29991451 -0.4029891 -0.062492128 -0.43426229 -330.26802 0 1191600 -330.26802 -330.26802 -0.56470149 -0.47531666 -0.7848639 -0.43392391 -330.26802 0 1191700 -330.26802 -330.26802 -0.77083534 -1.8969413 0.068062176 -0.48362694 -330.26802 0 1191800 -330.26802 -330.26802 -0.23732476 0.038903124 -0.40645269 -0.34442472 -330.26802 0 1191900 -330.26802 -330.26802 -0.059275529 -0.085691931 -0.023385307 -0.068749348 -330.26802 0 1192000 -330.26802 -330.26802 -0.014023461 -0.040418635 -0.003128961 0.0014772145 -330.26802 0 1192100 -330.26802 -330.26802 -0.00015279012 -0.00016804508 -0.0001507152 -0.00013961009 -330.26802 0 1192200 -330.26802 -330.26802 -6.216156e-08 -8.9190229e-08 -3.9600371e-08 -5.7694082e-08 -330.26802 0 1192284 -330.26802 -330.26802 2.6254172e-09 -5.5821761e-10 1.1963733e-08 -3.5292639e-09 -330.26802 0 Loop time of 1.22928 on 1 procs for 975 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263923645 -330.268024634 -330.268024634 Force two-norm initial, final = 0.952772 1.66694e-11 Force max component initial, final = 0.889502 1.48253e-11 Final line search alpha, max atom move = 1 1.48253e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 85.47 Neigh | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.09 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 1.94 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.08 Other | | 0.1279 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192284 -330.31454 -330.31454 -247.60133 113.94411 -162.79078 -693.95733 -330.31454 0 1192300 -330.31807 -330.31807 -149.30597 -188.12992 -248.46396 -11.324051 -330.31807 0 1192400 -330.31857 -330.31857 15.11015 -10.982131 52.070264 4.2423171 -330.31857 0 1192500 -330.31859 -330.31859 -2.2468873 -0.10878471 -3.427444 -3.2044332 -330.31859 0 1192600 -330.31859 -330.31859 -0.81648989 0.15747597 -1.0523343 -1.5546114 -330.31859 0 1192700 -330.3186 -330.3186 0.044028297 0.14009578 -0.0021855813 -0.0058253131 -330.3186 0 1192800 -330.3186 -330.3186 0.013250783 0.075877833 -0.056134827 0.020009343 -330.3186 0 1192900 -330.3186 -330.3186 0.019577808 0.039023447 0.058723306 -0.039013327 -330.3186 0 1193000 -330.3186 -330.3186 0.00075708828 0.00075250635 0.00076319691 0.00075556159 -330.3186 0 1193100 -330.3186 -330.3186 2.3702574e-08 3.9673527e-07 5.8840377e-07 -9.1403131e-07 -330.3186 0 1193171 -330.3186 -330.3186 1.5056788e-08 1.5859534e-08 1.295351e-08 1.635732e-08 -330.3186 0 Loop time of 1.04031 on 1 procs for 887 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314544005 -330.318596042 -330.318596042 Force two-norm initial, final = 0.926471 3.33235e-11 Force max component initial, final = 0.859877 2.02722e-11 Final line search alpha, max atom move = 1 2.02722e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84729 | 0.84729 | 0.84729 | 0.0 | 81.45 Neigh | 0.071677 | 0.071677 | 0.071677 | 0.0 | 6.89 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.32 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.09 Other | | 0.0961 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193171 -330.35526 -330.35526 -214.31003 107.87678 -159.23466 -591.57222 -330.35526 0 1193200 -330.35815 -330.35815 -19.465214 -53.295842 -54.610611 49.51081 -330.35815 0 1193300 -330.35846 -330.35846 1.0628275 1.0908185 1.0531106 1.0445534 -330.35846 0 1193400 -330.35847 -330.35847 -0.17343953 -0.21913839 -0.11375569 -0.1874245 -330.35847 0 1193500 -330.35847 -330.35847 -0.13472855 -0.070418731 -0.17886347 -0.15490346 -330.35847 0 1193600 -330.35847 -330.35847 -0.47775383 -0.60549272 -0.47528603 -0.35248274 -330.35847 0 1193700 -330.35847 -330.35847 0.096189187 0.12371975 0.053859217 0.1109886 -330.35847 0 1193800 -330.35847 -330.35847 -0.068848174 -0.094348229 -0.026548535 -0.085647758 -330.35847 0 1193900 -330.35847 -330.35847 -4.0710956e-05 0.0015653942 0.00036161032 -0.0020491374 -330.35847 0 1193977 -330.35847 -330.35847 -6.848163e-06 -1.0236783e-05 -1.0416942e-05 1.0923578e-07 -330.35847 0 Loop time of 0.923834 on 1 procs for 806 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355261709 -330.35846679 -330.35846679 Force two-norm initial, final = 0.798821 1.09928e-07 Force max component initial, final = 0.732863 2.28908e-08 Final line search alpha, max atom move = 1 2.28908e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71888 | 0.71888 | 0.71888 | 0.0 | 77.81 Neigh | 0.071093 | 0.071093 | 0.071093 | 0.0 | 7.70 Comm | 0.036467 | 0.036467 | 0.036467 | 0.0 | 3.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.10 Other | | 0.09635 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193977 -330.37813 -330.37813 -140.25271 100.29086 -137.02868 -384.02032 -330.37813 0 1194000 -330.3795 -330.3795 -25.89471 -71.314286 -13.453237 7.0833941 -330.3795 0 1194100 -330.3797 -330.3797 15.720474 11.653144 4.2536639 31.254614 -330.3797 0 1194200 -330.37971 -330.37971 5.4358872 7.2243217 0.67501702 8.4083229 -330.37971 0 1194300 -330.37971 -330.37971 0.1264517 0.13967408 0.136648 0.10303303 -330.37971 0 1194400 -330.37971 -330.37971 -0.00032460373 -0.00031791178 -0.00030140617 -0.00035449324 -330.37971 0 1194469 -330.37971 -330.37971 8.4132746e-06 1.8298972e-05 -3.7545698e-06 1.0695421e-05 -330.37971 0 Loop time of 0.468281 on 1 procs for 492 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378125677 -330.379714567 -330.379714567 Force two-norm initial, final = 0.539282 2.7824e-08 Force max component initial, final = 0.475654 2.26566e-08 Final line search alpha, max atom move = 1 2.26566e-08 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37556 | 0.37556 | 0.37556 | 0.0 | 80.20 Neigh | 0.039897 | 0.039897 | 0.039897 | 0.0 | 8.52 Comm | 0.014178 | 0.014178 | 0.014178 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.11 Other | | 0.03802 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194469 -330.37609 -330.37609 2.6696649 113.83492 -89.360579 -16.465349 -330.37609 0 1194500 -330.3763 -330.3763 -1.0127435 4.6571121 -1.726887 -5.9684554 -330.3763 0 1194600 -330.37632 -330.37632 -4.4962373 -0.12541754 -5.6800538 -7.6832405 -330.37632 0 1194700 -330.37632 -330.37632 -1.0552831 0.1472072 -2.1118168 -1.2012397 -330.37632 0 1194800 -330.37632 -330.37632 -1.0295232 -1.5345093 -0.82343916 -0.7306212 -330.37632 0 1194900 -330.37632 -330.37632 0.44361153 0.13143521 0.55632535 0.64307404 -330.37632 0 1195000 -330.37632 -330.37632 0.19653884 0.16760787 0.85753503 -0.43552638 -330.37632 0 1195100 -330.37632 -330.37632 0.093765039 0.24422024 -0.22238777 0.25946265 -330.37632 0 1195200 -330.37632 -330.37632 0.62649653 0.32954477 0.65189751 0.8980473 -330.37632 0 1195300 -330.37632 -330.37632 0.00041786055 0.021426169 0.022298269 -0.042470857 -330.37632 0 1195355 -330.37632 -330.37632 0.0015246744 -0.003537055 0.0028936945 0.0052173836 -330.37632 0 Loop time of 1.03219 on 1 procs for 886 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376086952 -330.376322736 -330.376322736 Force two-norm initial, final = 0.187762 8.87813e-06 Force max component initial, final = 0.14098 6.46166e-06 Final line search alpha, max atom move = 1 6.46166e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87331 | 0.87331 | 0.87331 | 0.0 | 84.61 Neigh | 0.046303 | 0.046303 | 0.046303 | 0.0 | 4.49 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 2.07 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.09017 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1195355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195355 -330.34416 -330.34416 238.66977 175.04415 -27.467318 568.43248 -330.34416 0 1195400 -330.3467 -330.3467 50.993174 53.292211 75.927683 23.759629 -330.3467 0 1195500 -330.34681 -330.34681 -1.9340741 -1.1242732 -3.3215847 -1.3563643 -330.34681 0 1195600 -330.34681 -330.34681 -0.16489502 -0.79676691 0.55387819 -0.25179632 -330.34681 0 1195700 -330.34681 -330.34681 -0.083577272 -0.084446361 0.0025521647 -0.16883762 -330.34681 0 1195800 -330.34681 -330.34681 -0.071670339 -0.043263531 -0.063083292 -0.10866419 -330.34681 0 1195900 -330.34681 -330.34681 0.00023536841 -0.0043974815 0.0084251596 -0.0033215728 -330.34681 0 1196000 -330.34681 -330.34681 0.00013395817 -0.00030258244 -3.9946004e-05 0.00074440294 -330.34681 0 1196100 -330.34681 -330.34681 -2.4747151e-07 -1.2333686e-06 1.9139156e-06 -1.4229615e-06 -330.34681 0 1196200 -330.34681 -330.34681 -2.7419964e-08 -2.8434628e-08 -2.5135133e-08 -2.869013e-08 -330.34681 0 1196300 -330.34681 -330.34681 3.815661e-09 1.0216904e-08 -2.0880025e-09 3.3180819e-09 -330.34681 0 1196311 -330.34681 -330.34681 -8.9042217e-09 -1.3960342e-08 -8.4808965e-09 -4.2714263e-09 -330.34681 0 Loop time of 0.702734 on 1 procs for 956 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344161329 -330.34681339 -330.34681339 Force two-norm initial, final = 0.765519 2.6576e-11 Force max component initial, final = 0.70398 1.72924e-11 Final line search alpha, max atom move = 1 1.72924e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59141 | 0.59141 | 0.59141 | 0.0 | 84.16 Neigh | 0.022177 | 0.022177 | 0.022177 | 0.0 | 3.16 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 3.09 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.13 Other | | 0.06635 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196311 -330.28772 -330.28772 375.16144 157.98464 15.050221 952.44945 -330.28772 0 1196400 -330.2942 -330.2942 -12.886785 -9.7323928 -26.254108 -2.673855 -330.2942 0 1196500 -330.29421 -330.29421 0.65913928 1.0022605 0.081524257 0.89363312 -330.29421 0 1196600 -330.29421 -330.29421 -0.095216356 0.60779483 -0.62086331 -0.27258058 -330.29421 0 1196700 -330.29421 -330.29421 -0.016139224 0.0098319557 -0.0089846092 -0.049265019 -330.29421 0 1196800 -330.29421 -330.29421 8.1401512e-06 -0.00088666999 -0.0010244028 0.0019354932 -330.29421 0 1196900 -330.29421 -330.29421 -0.00088062909 5.0637114e-05 -0.0018336472 -0.00085887718 -330.29421 0 1197000 -330.29421 -330.29421 -2.0947342e-05 -1.0921406e-05 -2.3475706e-05 -2.8444913e-05 -330.29421 0 1197085 -330.29421 -330.29421 -9.8990469e-08 -3.3771966e-07 2.3593099e-07 -1.9518274e-07 -330.29421 0 Loop time of 0.87776 on 1 procs for 774 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 = -330.287716246 -330.294213489 -330.294213489 Force two-norm initial, final = 1.24258 5.68738e-10 Force max component initial, final = 1.17979 4.18493e-10 Final line search alpha, max atom move = 1 4.18493e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73304 | 0.73304 | 0.73304 | 0.0 | 83.51 Neigh | 0.022662 | 0.022662 | 0.022662 | 0.0 | 2.58 Comm | 0.033812 | 0.033812 | 0.033812 | 0.0 | 3.85 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.09 Other | | 0.08735 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197085 -330.21658 -330.21658 420.7272 88.863084 37.956113 1135.3624 -330.21658 0 1197100 -330.22449 -330.22449 34.872281 224.35626 113.05489 -232.79431 -330.22449 0 1197200 -330.22533 -330.22533 -1.2995857 -1.3645999 -4.2664694 1.7323121 -330.22533 0 1197300 -330.22534 -330.22534 -0.13005775 -0.28776423 0.093181465 -0.19559048 -330.22534 0 1197400 -330.22535 -330.22535 0.040234458 0.047552341 -0.0001639243 0.073314958 -330.22535 0 1197500 -330.22535 -330.22535 0.00018961106 0.00069053939 0.00056171605 -0.00068342226 -330.22535 0 1197573 -330.22535 -330.22535 -8.3690914e-06 -5.4500941e-06 -9.3297776e-06 -1.0327403e-05 -330.22535 0 Loop time of 0.71799 on 1 procs for 488 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216578388 -330.225345285 -330.225345285 Force two-norm initial, final = 1.46743 2.19555e-08 Force max component initial, final = 1.40674 1.2793e-08 Final line search alpha, max atom move = 1 1.2793e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53382 | 0.53382 | 0.53382 | 0.0 | 74.35 Neigh | 0.076592 | 0.076592 | 0.076592 | 0.0 | 10.67 Comm | 0.028888 | 0.028888 | 0.028888 | 0.0 | 4.02 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.07 Other | | 0.07809 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197573 -330.13797 -330.13797 423.19704 16.776918 47.475423 1205.3388 -330.13797 0 1197600 -330.14715 -330.14715 -3.024041 9.2469273 14.27919 -32.598241 -330.14715 0 1197700 -330.14749 -330.14749 -6.958028 -14.694437 -4.8077384 -1.3719082 -330.14749 0 1197800 -330.14751 -330.14751 0.31453942 1.345708 -2.4597663 2.0576766 -330.14751 0 1197900 -330.14751 -330.14751 0.34711329 0.62827176 -0.66986371 1.0829318 -330.14751 0 1198000 -330.14751 -330.14751 -0.058156157 0.12408133 -0.07826975 -0.22028005 -330.14751 0 1198100 -330.14751 -330.14751 -0.005723282 0.016192699 -0.02093856 -0.012423985 -330.14751 0 1198200 -330.14751 -330.14751 -0.00035535681 -0.00092273543 -0.00076780387 0.00062446886 -330.14751 0 1198231 -330.14751 -330.14751 0.00027661213 -0.00052568152 0.00051561101 0.00083990689 -330.14751 0 Loop time of 0.602472 on 1 procs for 658 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.137973176 -330.147505568 -330.147505568 Force two-norm initial, final = 1.55349 1.94329e-06 Force max component initial, final = 1.49388 1.04073e-06 Final line search alpha, max atom move = 1 1.04073e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50619 | 0.50619 | 0.50619 | 0.0 | 84.02 Neigh | 0.031314 | 0.031314 | 0.031314 | 0.0 | 5.20 Comm | 0.016437 | 0.016437 | 0.016437 | 0.0 | 2.73 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.10 Other | | 0.04778 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198231 -330.05785 -330.05785 407.98111 -33.275722 51.339642 1205.8794 -330.05785 0 1198300 -330.06698 -330.06698 -9.903467 -13.156115 -1.9111041 -14.643182 -330.06698 0 1198400 -330.06709 -330.06709 -0.97060437 0.23041053 -1.852603 -1.2896206 -330.06709 0 1198500 -330.06709 -330.06709 -0.59229073 1.5698083 -2.3952947 -0.95138579 -330.06709 0 1198600 -330.06709 -330.06709 -0.65214549 -0.23521557 -0.95680051 -0.76442038 -330.06709 0 1198700 -330.06709 -330.06709 0.009925595 0.01353944 0.011863911 0.0043734336 -330.06709 0 1198800 -330.06709 -330.06709 -4.8747489e-06 3.5262672e-05 1.4359727e-05 -6.4246646e-05 -330.06709 0 1198855 -330.06709 -330.06709 2.6251014e-07 -1.7164586e-05 -9.9236144e-07 1.8944478e-05 -330.06709 0 Loop time of 0.518151 on 1 procs for 624 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057851426 -330.067091664 -330.067091664 Force two-norm initial, final = 1.55374 5.76089e-08 Force max component initial, final = 1.495 2.34814e-08 Final line search alpha, max atom move = 1 2.34814e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40298 | 0.40298 | 0.40298 | 0.0 | 77.77 Neigh | 0.052479 | 0.052479 | 0.052479 | 0.0 | 10.13 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 3.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.12 Other | | 0.04542 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198855 -329.98114 -329.98114 386.4617 -53.049774 54.181319 1158.2535 -329.98114 0 1198900 -329.98916 -329.98916 -5.1780422 18.440793 -22.494848 -11.480071 -329.98916 0 1199000 -329.98941 -329.98941 -4.5836496 1.9326666 -3.0115056 -12.67211 -329.98941 0 1199100 -329.98942 -329.98942 -0.17539445 0.056883416 -0.10325977 -0.47980698 -329.98942 0 1199200 -329.98942 -329.98942 -0.041814066 -0.13724612 -0.070781349 0.082585274 -329.98942 0 1199300 -329.98942 -329.98942 -0.099593575 -0.029327516 -0.15580872 -0.11364449 -329.98942 0 1199400 -329.98942 -329.98942 -0.023956014 -0.013881238 -0.03384972 -0.024137083 -329.98942 0 1199440 -329.98942 -329.98942 -0.0034737093 -0.0022898509 -0.0022670375 -0.0058642395 -329.98942 0 Loop time of 0.871778 on 1 procs for 585 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981140431 -329.989415634 -329.989415634 Force two-norm initial, final = 1.49224 1.16124e-05 Force max component initial, final = 1.43639 7.27104e-06 Final line search alpha, max atom move = 1 7.27104e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73888 | 0.73888 | 0.73888 | 0.0 | 84.76 Neigh | 0.043839 | 0.043839 | 0.043839 | 0.0 | 5.03 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 5.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.04481 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199440 -330.0214 -330.0214 -151.79079 -49.054814 25.63946 -431.95701 -330.0214 0 1199500 -330.02264 -330.02264 -17.160599 -6.1378373 -21.280338 -24.063621 -330.02264 0 1199600 -330.02266 -330.02266 -2.658313 1.3410912 -1.2235805 -8.0924497 -330.02266 0 1199700 -330.02267 -330.02267 0.69035965 0.89280425 1.8268499 -0.64857522 -330.02267 0 1199800 -330.02267 -330.02267 0.020479025 0.087473484 0.01077729 -0.036813699 -330.02267 0 1199900 -330.02267 -330.02267 -0.068655291 -0.15955801 -0.01312102 -0.033286841 -330.02267 0 1200000 -330.02267 -330.02267 -0.016794482 0.040307442 0.0056545782 -0.096345466 -330.02267 0 1200100 -330.02267 -330.02267 -0.019106863 -0.019793848 -0.022120094 -0.015406649 -330.02267 0 1200200 -330.02267 -330.02267 -1.1321718e-05 4.0397829e-05 4.0873967e-05 -0.00011523695 -330.02267 0 1200262 -330.02267 -330.02267 1.491427e-07 2.3258983e-07 -6.5466657e-08 2.8030493e-07 -330.02267 0 Loop time of 1.09575 on 1 procs for 822 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.021397289 -330.02266543 -330.02266543 Force two-norm initial, final = 0.558871 1.78371e-09 Force max component initial, final = 0.535846 4.34758e-10 Final line search alpha, max atom move = 1 4.34758e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94524 | 0.94524 | 0.94524 | 0.0 | 86.26 Neigh | 0.032629 | 0.032629 | 0.032629 | 0.0 | 2.98 Comm | 0.02239 | 0.02239 | 0.02239 | 0.0 | 2.04 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.08 Other | | 0.09449 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200262 -329.94608 -329.94608 347.14466 -62.214021 61.657839 1041.9902 -329.94608 0 1200300 -329.95249 -329.95249 -11.761961 -11.336712 -3.1671429 -20.782028 -329.95249 0 1200400 -329.95271 -329.95271 0.39769373 0.30955584 0.32974401 0.55378133 -329.95271 0 1200500 -329.95271 -329.95271 0.038341955 0.15877634 -0.09055939 0.046808918 -329.95271 0 1200600 -329.95271 -329.95271 0.077715601 0.31965902 0.29215179 -0.37866401 -329.95271 0 1200700 -329.95271 -329.95271 -0.12779168 -0.23568726 -0.13345112 -0.014236665 -329.95271 0 1200800 -329.95271 -329.95271 0.00055085112 0.01451033 0.011231529 -0.024089306 -329.95271 0 1200900 -329.95271 -329.95271 0.0045018119 0.0073573967 0.0047921599 0.001355879 -329.95271 0 1200932 -329.95271 -329.95271 -0.0026684838 -0.0020685051 -0.0020272811 -0.0039096654 -329.95271 0 Loop time of 0.716287 on 1 procs for 670 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946084514 -329.952707616 -329.952707616 Force two-norm initial, final = 1.34359 6.56942e-06 Force max component initial, final = 1.29243 4.84854e-06 Final line search alpha, max atom move = 1 4.84854e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60463 | 0.60463 | 0.60463 | 0.0 | 84.41 Neigh | 0.026773 | 0.026773 | 0.026773 | 0.0 | 3.74 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 4.18 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.05411 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1200932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200932 -329.88598 -329.88598 313.20948 -53.533253 61.265784 931.89591 -329.88598 0 1201000 -329.8911 -329.8911 -0.42569869 -1.8551998 -0.22208815 0.80019191 -329.8911 0 1201100 -329.89116 -329.89116 -4.1019095 -4.4754481 -2.7123794 -5.117901 -329.89116 0 1201200 -329.89116 -329.89116 -0.18866216 0.092899881 -0.3139847 -0.34490166 -329.89116 0 1201300 -329.89116 -329.89116 0.011813339 -0.3851482 0.29834903 0.12223919 -329.89116 0 1201400 -329.89116 -329.89116 0.0015763142 0.0016004631 0.0015489173 0.0015795623 -329.89116 0 1201500 -329.89116 -329.89116 5.1604337e-07 -1.3615201e-05 1.1493042e-05 3.6702893e-06 -329.89116 0 1201590 -329.89116 -329.89116 -6.4952851e-09 2.3192565e-08 2.0246067e-08 -6.2924487e-08 -329.89116 0 Loop time of 0.55602 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 = -329.885978268 -329.89116175 -329.89116175 Force two-norm initial, final = 1.20096 1.36452e-10 Force max component initial, final = 1.15619 7.80595e-11 Final line search alpha, max atom move = 1 7.80595e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45061 | 0.45061 | 0.45061 | 0.0 | 81.04 Neigh | 0.034236 | 0.034236 | 0.034236 | 0.0 | 6.16 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.21 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.12 Other | | 0.05252 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201590 -329.83563 -329.83563 264.41868 -53.369849 54.349417 792.27647 -329.83563 0 1201600 -329.8387 -329.8387 -20.948272 -367.63471 54.095975 250.69392 -329.8387 0 1201700 -329.83931 -329.83931 -0.095863168 -17.175429 5.8993173 10.988522 -329.83931 0 1201800 -329.83932 -329.83932 0.48965077 0.35181053 0.4459388 0.67120296 -329.83932 0 1201900 -329.83932 -329.83932 0.52565073 0.38175481 0.62614584 0.56905155 -329.83932 0 1202000 -329.83932 -329.83932 -0.19013416 0.10661979 -0.53728321 -0.13973905 -329.83932 0 1202100 -329.83932 -329.83932 0.010252272 0.13927622 -0.02027802 -0.088241382 -329.83932 0 1202200 -329.83932 -329.83932 0.0065375092 0.02018606 0.0056707431 -0.006244275 -329.83932 0 1202300 -329.83932 -329.83932 0.043467833 0.027014673 0.065001232 0.038387595 -329.83932 0 1202400 -329.83932 -329.83932 0.0001249772 0.0013560463 0.00019773514 -0.0011788499 -329.83932 0 1202500 -329.83932 -329.83932 1.4748308e-06 1.1954366e-06 3.5631875e-07 2.8727369e-06 -329.83932 0 1202600 -329.83932 -329.83932 -2.2701066e-07 -1.6482381e-07 -3.8659743e-07 -1.2961073e-07 -329.83932 0 1202670 -329.83932 -329.83932 -9.5166914e-09 -2.0080704e-08 -1.0003259e-08 1.5338883e-09 -329.83932 0 Loop time of 1.34585 on 1 procs for 1080 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.835632488 -329.839319704 -329.839319704 Force two-norm initial, final = 1.0211 8.24737e-11 Force max component initial, final = 0.983219 2.49287e-11 Final line search alpha, max atom move = 1 2.49287e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 82.15 Neigh | 0.036997 | 0.036997 | 0.036997 | 0.0 | 2.75 Comm | 0.043571 | 0.043571 | 0.043571 | 0.0 | 3.24 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.09 Other | | 0.1582 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202670 -329.79507 -329.79507 209.69494 -50.667991 43.620727 636.1321 -329.79507 0 1202700 -329.79733 -329.79733 -15.338517 -3.0670857 -28.800013 -14.148454 -329.79733 0 1202800 -329.79743 -329.79743 0.80030655 0.019346246 1.253715 1.1278584 -329.79743 0 1202900 -329.79743 -329.79743 -0.093654737 0.27600014 -1.8363617 1.2793973 -329.79743 0 1203000 -329.79743 -329.79743 0.019189054 0.018965756 -0.020664867 0.059266272 -329.79743 0 1203100 -329.79743 -329.79743 -0.00011266136 0.00066402066 -0.00087773876 -0.00012426598 -329.79743 0 1203181 -329.79743 -329.79743 3.9419919e-08 2.7998587e-07 -9.1336456e-07 7.5163845e-07 -329.79743 0 Loop time of 0.546478 on 1 procs for 511 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 = -329.79507329 -329.797428877 -329.797428877 Force two-norm initial, final = 0.820136 4.25596e-09 Force max component initial, final = 0.789618 1.39108e-09 Final line search alpha, max atom move = 1 1.39108e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46361 | 0.46361 | 0.46361 | 0.0 | 84.84 Neigh | 0.027659 | 0.027659 | 0.027659 | 0.0 | 5.06 Comm | 0.014002 | 0.014002 | 0.014002 | 0.0 | 2.56 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.10 Other | | 0.04058 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203181 -329.76433 -329.76433 159.22564 -30.119515 32.484249 475.31219 -329.76433 0 1203200 -329.7655 -329.7655 2.5710585 11.478689 7.5731963 -11.33871 -329.7655 0 1203300 -329.76564 -329.76564 -0.27345157 -0.026312442 0.093297624 -0.8873399 -329.76564 0 1203400 -329.76565 -329.76565 -0.082016902 -0.38919741 -0.060541509 0.20368821 -329.76565 0 1203500 -329.76565 -329.76565 0.00013868971 -0.0027135291 0.00025003833 0.0028795599 -329.76565 0 1203540 -329.76565 -329.76565 0.0052467999 0.0062766284 0.0038780276 0.0055857436 -329.76565 0 Loop time of 0.369855 on 1 procs for 359 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 = -329.764330991 -329.765645327 -329.765645327 Force two-norm initial, final = 0.611964 1.1594e-05 Force max component initial, final = 0.590101 7.79395e-06 Final line search alpha, max atom move = 1 7.79395e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29155 | 0.29155 | 0.29155 | 0.0 | 78.83 Neigh | 0.039274 | 0.039274 | 0.039274 | 0.0 | 10.62 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 2.71 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.10 Other | | 0.02856 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 56 Dangerous builds = 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 : 1203540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203540 -329.74395 -329.74395 111.52404 0.48093009 21.58185 312.50935 -329.74395 0 1203600 -329.74452 -329.74452 -0.17603688 0.59999432 -1.4629993 0.33489436 -329.74452 0 1203700 -329.74453 -329.74453 -0.39435358 -0.4525563 -0.29658531 -0.43391913 -329.74453 0 1203800 -329.74453 -329.74453 -0.17500369 -0.1987859 -0.20245784 -0.12376732 -329.74453 0 1203900 -329.74453 -329.74453 -0.61371165 -0.84336929 -0.31503583 -0.68272984 -329.74453 0 1204000 -329.74453 -329.74453 -0.0068862996 0.0019504114 0.0077036517 -0.030312962 -329.74453 0 1204100 -329.74453 -329.74453 -0.0069392543 0.026397796 -0.065096822 0.017881263 -329.74453 0 1204200 -329.74453 -329.74453 -0.00078130372 0.0029734161 -0.00097841366 -0.0043389136 -329.74453 0 1204300 -329.74453 -329.74453 0.00058630165 0.0006492678 0.00066944004 0.00044019712 -329.74453 0 1204400 -329.74453 -329.74453 2.5729334e-08 -2.0473578e-07 2.1107941e-07 7.0844372e-08 -329.74453 0 1204500 -329.74453 -329.74453 2.4759166e-09 4.6371248e-08 -3.4676332e-08 -4.2671667e-09 -329.74453 0 1204600 -329.74453 -329.74453 7.0992118e-09 7.7884248e-09 4.5132698e-09 8.9959408e-09 -329.74453 0 1204602 -329.74453 -329.74453 1.6024294e-10 -1.1706422e-11 2.1237125e-09 -1.6312773e-09 -329.74453 0 Loop time of 1.49335 on 1 procs for 1062 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.743953532 -329.744529307 -329.744529307 Force two-norm initial, final = 0.401657 4.18907e-12 Force max component initial, final = 0.388034 2.63724e-12 Final line search alpha, max atom move = 1 2.63724e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 89.07 Neigh | 0.021689 | 0.021689 | 0.021689 | 0.0 | 1.45 Comm | 0.027332 | 0.027332 | 0.027332 | 0.0 | 1.83 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.08 Other | | 0.1129 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 51 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 : 1204602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204602 -329.73467 -329.73467 55.369841 12.429934 10.24913 143.43046 -329.73467 0 1204700 -329.7348 -329.7348 0.47554558 0.7176956 2.1972942 -1.4883531 -329.7348 0 1204800 -329.7348 -329.7348 0.012209515 0.0073029193 0.0063098594 0.023015765 -329.7348 0 1204900 -329.7348 -329.7348 0.0042976075 0.0036600035 -0.011458511 0.02069133 -329.7348 0 1204957 -329.7348 -329.7348 -0.00081143008 -0.00078882832 -0.00069096752 -0.0009544944 -329.7348 0 Loop time of 0.303376 on 1 procs for 355 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.73467307 -329.734804954 -329.734804954 Force two-norm initial, final = 0.185406 1.78406e-06 Force max component initial, final = 0.178111 1.18528e-06 Final line search alpha, max atom move = 1 1.18528e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24957 | 0.24957 | 0.24957 | 0.0 | 82.26 Neigh | 0.014933 | 0.014933 | 0.014933 | 0.0 | 4.92 Comm | 0.009625 | 0.009625 | 0.009625 | 0.0 | 3.17 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.12 Other | | 0.02884 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1204957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204957 -329.73682 -329.73682 -11.401616 -2.4749915 -1.5178913 -30.211966 -329.73682 0 1205000 -329.73684 -329.73684 -0.10964577 -1.3154655 0.044793182 0.94173506 -329.73684 0 1205100 -329.73684 -329.73684 0.22782012 1.0660228 0.12958414 -0.51214665 -329.73684 0 1205200 -329.73684 -329.73684 0.021756601 -0.67509053 0.18577011 0.55459022 -329.73684 0 1205300 -329.73684 -329.73684 -0.30540831 0.062391879 -0.092569786 -0.88604703 -329.73684 0 1205388 -329.73684 -329.73684 -4.4047281e-05 -8.2043648e-05 -0.0001492365 9.9138302e-05 -329.73684 0 Loop time of 0.405885 on 1 procs for 431 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 = -329.736817199 -329.736837931 -329.736837931 Force two-norm initial, final = 0.0422361 7.91092e-07 Force max component initial, final = 0.037519 1.85328e-07 Final line search alpha, max atom move = 1 1.85328e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33489 | 0.33489 | 0.33489 | 0.0 | 82.51 Neigh | 0.0074966 | 0.0074966 | 0.0074966 | 0.0 | 1.85 Comm | 0.0096407 | 0.0096407 | 0.0096407 | 0.0 | 2.38 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.09 Other | | 0.05342 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1205388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205388 -329.75022 -329.75022 -72.865028 -10.265332 -12.661968 -195.66778 -329.75022 0 1205400 -329.75044 -329.75044 -6.8940047 0.32419432 -1.6582147 -19.347994 -329.75044 0 1205500 -329.75047 -329.75047 1.7464857 1.5387642 2.386489 1.3142039 -329.75047 0 1205600 -329.75047 -329.75047 -0.19418693 -0.45683294 0.030335926 -0.15606379 -329.75047 0 1205700 -329.75047 -329.75047 -0.045299018 -0.279261 0.11718835 0.026175598 -329.75047 0 1205800 -329.75047 -329.75047 -0.0023968781 0.0031863277 0.0020663748 -0.012443337 -329.75047 0 1205900 -329.75047 -329.75047 -4.206706e-05 0.0007191226 -0.00082481799 -2.0505798e-05 -329.75047 0 1206000 -329.75047 -329.75047 -6.1006754e-05 1.3801658e-05 -0.00010290332 -9.3918597e-05 -329.75047 0 1206100 -329.75047 -329.75047 -1.610943e-06 -1.4415928e-06 -1.866298e-06 -1.5249382e-06 -329.75047 0 1206200 -329.75047 -329.75047 2.1005452e-08 -7.9773404e-10 5.1223153e-08 1.2590938e-08 -329.75047 0 1206300 -329.75047 -329.75047 1.9171579e-08 5.1852975e-08 1.2770411e-08 -7.1086479e-09 -329.75047 0 1206316 -329.75047 -329.75047 6.9061699e-09 3.7227793e-09 1.1398667e-09 1.5855864e-08 -329.75047 0 Loop time of 0.794303 on 1 procs for 928 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750215744 -329.750470126 -329.750470126 Force two-norm initial, final = 0.252592 2.72142e-11 Force max component initial, final = 0.242989 1.96906e-11 Final line search alpha, max atom move = 1 1.96906e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68278 | 0.68278 | 0.68278 | 0.0 | 85.96 Neigh | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.74 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 2.69 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.11 Other | | 0.06733 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206316 -329.77429 -329.77429 -119.64052 9.6952952 -22.523529 -346.09333 -329.77429 0 1206400 -329.77505 -329.77505 6.7321782 8.7908463 6.9771868 4.4285014 -329.77505 0 1206500 -329.77506 -329.77506 0.17580207 0.056231608 0.24808097 0.22309364 -329.77506 0 1206600 -329.77506 -329.77506 0.28289236 0.51716824 -0.023185708 0.35469454 -329.77506 0 1206700 -329.77506 -329.77506 -0.015887403 0.10955373 -0.10850812 -0.048707813 -329.77506 0 1206800 -329.77506 -329.77506 0.011832219 -0.044780521 0.076258808 0.0040183698 -329.77506 0 1206871 -329.77506 -329.77506 -0.0085837018 -0.021576397 -0.012659663 0.0084849544 -329.77506 0 Loop time of 0.429881 on 1 procs for 555 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774287459 -329.775060929 -329.775060929 Force two-norm initial, final = 0.445618 3.35335e-05 Force max component initial, final = 0.429766 2.67891e-05 Final line search alpha, max atom move = 1 2.67891e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35559 | 0.35559 | 0.35559 | 0.0 | 82.72 Neigh | 0.020408 | 0.020408 | 0.020408 | 0.0 | 4.75 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.08 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.12 Other | | 0.04004 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1206871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206871 -329.80832 -329.80832 -161.55082 35.26826 -31.724904 -488.19581 -329.80832 0 1206900 -329.80978 -329.80978 -18.115722 2.2679912 -3.5577417 -53.057414 -329.80978 0 1207000 -329.80987 -329.80987 0.53529935 0.17402362 0.35096217 1.0809123 -329.80987 0 1207100 -329.80987 -329.80987 0.85955366 1.1312165 0.41926456 1.0281799 -329.80987 0 1207200 -329.80987 -329.80987 0.096724044 -0.12546282 0.40893522 0.0066997379 -329.80987 0 1207300 -329.80987 -329.80987 -0.0012720917 -0.0021571574 -0.0028854583 0.0012263404 -329.80987 0 1207347 -329.80987 -329.80987 0.00037598626 0.00027682264 0.00042125854 0.00042987761 -329.80987 0 Loop time of 0.746731 on 1 procs for 476 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808315688 -329.809868917 -329.809868917 Force two-norm initial, final = 0.629498 1.18135e-06 Force max component initial, final = 0.606158 5.33781e-07 Final line search alpha, max atom move = 1 5.33781e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66605 | 0.66605 | 0.66605 | 0.0 | 89.20 Neigh | 0.02571 | 0.02571 | 0.02571 | 0.0 | 3.44 Comm | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.06 Other | | 0.04238 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1207347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207347 -329.85202 -329.85202 -208.908 43.103743 -40.931613 -628.89612 -329.85202 0 1207400 -329.85458 -329.85458 -3.1679258 -3.3911927 -5.4721222 -0.64046258 -329.85458 0 1207500 -329.85464 -329.85464 -0.64673096 0.61444601 -2.1474629 -0.407176 -329.85464 0 1207600 -329.85464 -329.85464 -0.25786213 -0.26644943 -0.182076 -0.32506096 -329.85464 0 1207700 -329.85464 -329.85464 0.0077846824 0.39980227 -0.084956795 -0.29149142 -329.85464 0 1207800 -329.85464 -329.85464 -0.0051490888 0.0036090318 -0.020605698 0.0015494002 -329.85464 0 1207900 -329.85464 -329.85464 -0.00030214747 -0.0012807555 -0.00042371199 0.00079802509 -329.85464 0 1208000 -329.85464 -329.85464 -4.4460269e-06 7.0779491e-06 -1.2375919e-05 -8.0401105e-06 -329.85464 0 1208100 -329.85464 -329.85464 -2.1189617e-06 -1.7700143e-06 -2.1501384e-06 -2.4367324e-06 -329.85464 0 1208138 -329.85464 -329.85464 1.6274245e-08 1.6495287e-08 3.0566476e-08 1.7609727e-09 -329.85464 0 Loop time of 1.10087 on 1 procs for 791 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852018458 -329.854640323 -329.854640323 Force two-norm initial, final = 0.81033 4.69204e-11 Force max component initial, final = 0.780742 3.79397e-11 Final line search alpha, max atom move = 1 3.79397e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92415 | 0.92415 | 0.92415 | 0.0 | 83.95 Neigh | 0.04034 | 0.04034 | 0.04034 | 0.0 | 3.66 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 1.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.07 Other | | 0.1161 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208138 -329.90567 -329.90567 -259.32776 36.082645 -49.185018 -764.88092 -329.90567 0 1208200 -329.90959 -329.90959 17.174979 25.390055 20.948818 5.1860654 -329.90959 0 1208300 -329.90963 -329.90963 -0.56830728 -3.3307537 -0.19926078 1.8250926 -329.90963 0 1208400 -329.90963 -329.90963 0.80531062 0.6756292 0.82672962 0.91357304 -329.90963 0 1208500 -329.90963 -329.90963 -0.20138307 -0.18652865 -0.19127497 -0.22634558 -329.90963 0 1208600 -329.90963 -329.90963 -0.00081928293 0.0003221343 -0.0004712816 -0.0023087015 -329.90963 0 1208700 -329.90963 -329.90963 4.7312573e-06 4.2727947e-06 4.1087628e-06 5.8122144e-06 -329.90963 0 1208800 -329.90963 -329.90963 -8.5710197e-08 -2.7307416e-07 -1.4399123e-07 1.599348e-07 -329.90963 0 1208881 -329.90963 -329.90963 -6.0384576e-09 -2.3168837e-08 4.6609949e-09 3.9246934e-10 -329.90963 0 Loop time of 0.666265 on 1 procs for 743 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 = -329.905667283 -329.909628212 -329.909628212 Force two-norm initial, final = 0.983964 3.0933e-11 Force max component initial, final = 0.949378 2.87473e-11 Final line search alpha, max atom move = 1 2.87473e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51003 | 0.51003 | 0.51003 | 0.0 | 76.55 Neigh | 0.027497 | 0.027497 | 0.027497 | 0.0 | 4.13 Comm | 0.018158 | 0.018158 | 0.018158 | 0.0 | 2.73 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.11 Other | | 0.1098 | | | 16.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208881 -329.9694 -329.9694 -300.09677 34.032048 -53.27121 -881.05116 -329.9694 0 1208900 -329.97434 -329.97434 -94.156528 -134.04183 10.344344 -158.7721 -329.97434 0 1209000 -329.97475 -329.97475 -5.0026105 0.38484459 -25.557354 10.164678 -329.97475 0 1209100 -329.97479 -329.97479 0.69723436 0.28098013 1.4429725 0.36775042 -329.97479 0 1209200 -329.97479 -329.97479 0.13583745 0.1187599 0.10114642 0.18760602 -329.97479 0 1209300 -329.97479 -329.97479 0.00010708314 -0.0046739518 0.0020069868 0.0029882144 -329.97479 0 1209400 -329.97479 -329.97479 0.00011500012 0.00050277599 0.00010843282 -0.00026620845 -329.97479 0 1209500 -329.97479 -329.97479 -5.2851207e-06 -5.9547085e-06 -5.6378324e-07 -9.3368705e-06 -329.97479 0 1209600 -329.97479 -329.97479 -5.6696882e-09 -9.6865129e-09 -1.0987904e-07 1.0255649e-07 -329.97479 0 1209700 -329.97479 -329.97479 -2.9906889e-08 -2.3670543e-08 -1.8406675e-08 -4.7643449e-08 -329.97479 0 Loop time of 0.942598 on 1 procs for 819 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969396344 -329.974794565 -329.974794565 Force two-norm initial, final = 1.13267 7.08127e-11 Force max component initial, final = 1.09331 5.91298e-11 Final line search alpha, max atom move = 1 5.91298e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75617 | 0.75617 | 0.75617 | 0.0 | 80.22 Neigh | 0.050584 | 0.050584 | 0.050584 | 0.0 | 5.37 Comm | 0.035151 | 0.035151 | 0.035151 | 0.0 | 3.73 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.09968 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209700 -330.04198 -330.04198 -321.87636 44.456395 -52.017645 -958.06783 -330.04198 0 1209800 -330.04858 -330.04858 2.0890586 38.568549 2.0777366 -34.379109 -330.04858 0 1209900 -330.04862 -330.04862 0.23391813 0.17061349 0.099504282 0.43163662 -330.04862 0 1210000 -330.04862 -330.04862 -0.24008527 -0.6411054 0.30502158 -0.384172 -330.04862 0 1210100 -330.04862 -330.04862 -0.013445312 0.0032760914 -0.0063060777 -0.03730595 -330.04862 0 1210200 -330.04862 -330.04862 -0.0030522468 -0.0036803741 -0.0056314968 0.00015513059 -330.04862 0 1210300 -330.04862 -330.04862 0.003821515 -0.00010099929 0.0091896443 0.0023759 -330.04862 0 1210400 -330.04862 -330.04862 0.0005871562 0.0037668844 0.0011882863 -0.0031937021 -330.04862 0 1210500 -330.04862 -330.04862 -5.4050017e-07 -5.3939384e-07 -5.4913451e-07 -5.3297216e-07 -330.04862 0 1210557 -330.04862 -330.04862 -4.7347774e-08 -4.0234508e-08 -7.6456847e-08 -2.5351967e-08 -330.04862 0 Loop time of 0.960669 on 1 procs for 857 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041983971 -330.048619488 -330.048619488 Force two-norm initial, final = 1.2324 1.14244e-10 Force max component initial, final = 1.18855 9.48234e-11 Final line search alpha, max atom move = 1 9.48234e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80362 | 0.80362 | 0.80362 | 0.0 | 83.65 Neigh | 0.046401 | 0.046401 | 0.046401 | 0.0 | 4.83 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 2.48 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.0858 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210557 -330.1201 -330.1201 -327.36117 51.468669 -48.822898 -984.72928 -330.1201 0 1210600 -330.12721 -330.12721 -41.833884 -19.492601 -104.13194 -1.8771135 -330.12721 0 1210700 -330.12751 -330.12751 -1.6901094 -2.3564427 -3.0239351 0.31004973 -330.12751 0 1210800 -330.12752 -330.12752 -1.7188439 -3.2878857 -0.14262245 -1.7260236 -330.12752 0 1210900 -330.12752 -330.12752 -0.3199026 -0.67412654 -0.34304333 0.057462075 -330.12752 0 1211000 -330.12752 -330.12752 0.026375227 0.024007148 0.073911369 -0.018792837 -330.12752 0 1211100 -330.12752 -330.12752 0.12933382 0.16608 0.045361907 0.17655956 -330.12752 0 1211200 -330.12752 -330.12752 0.024140174 -0.049533867 0.09030607 0.031648318 -330.12752 0 1211300 -330.12752 -330.12752 -0.010221646 0.042996425 -0.002325767 -0.071335596 -330.12752 0 1211400 -330.12752 -330.12752 0.000140539 -7.9154955e-06 0.00038721667 4.2315815e-05 -330.12752 0 1211409 -330.12752 -330.12752 0.0008831017 0.00045330069 0.0014296221 0.00076638233 -330.12752 0 Loop time of 1.46673 on 1 procs for 852 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120102679 -330.127518703 -330.127518703 Force two-norm initial, final = 1.26854 2.09966e-06 Force max component initial, final = 1.22127 1.77256e-06 Final line search alpha, max atom move = 1 1.77256e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 78.31 Neigh | 0.10899 | 0.10899 | 0.10899 | 0.0 | 7.43 Comm | 0.050929 | 0.050929 | 0.050929 | 0.0 | 3.47 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.016496 | 0.016496 | 0.016496 | 0.0 | 1.12 Other | | 0.1416 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211409 -330.19855 -330.19855 -322.74374 37.891955 -46.692574 -959.43061 -330.19855 0 1211500 -330.20606 -330.20606 22.018323 33.555092 -9.5457448 42.045621 -330.20606 0 1211600 -330.20612 -330.20612 -0.10641879 -0.16638264 -0.091916915 -0.060956814 -330.20612 0 1211700 -330.20612 -330.20612 -0.022060129 -0.031564255 0.0065235482 -0.04113968 -330.20612 0 1211800 -330.20612 -330.20612 -0.030151539 -0.030514764 -0.028521452 -0.031418402 -330.20612 0 1211900 -330.20612 -330.20612 -4.9811282e-06 -2.1944013e-05 -0.00019091255 0.00019791318 -330.20612 0 1212000 -330.20612 -330.20612 5.0863917e-06 4.4409234e-06 5.6420118e-06 5.1762399e-06 -330.20612 0 1212086 -330.20612 -330.20612 -3.3647178e-08 -2.9597626e-08 -3.5061348e-08 -3.628256e-08 -330.20612 0 Loop time of 1.0272 on 1 procs for 677 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.198549262 -330.20611923 -330.20611923 Force two-norm initial, final = 1.23755 8.19092e-11 Force max component initial, final = 1.18956 4.49959e-11 Final line search alpha, max atom move = 1 4.49959e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76338 | 0.76338 | 0.76338 | 0.0 | 74.32 Neigh | 0.12605 | 0.12605 | 0.12605 | 0.0 | 12.27 Comm | 0.032164 | 0.032164 | 0.032164 | 0.0 | 3.13 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.1047 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212086 -330.27085 -330.27085 -306.45379 1.7887912 -44.264026 -876.88613 -330.27085 0 1212100 -330.27701 -330.27701 21.766499 85.434258 21.475399 -41.61016 -330.27701 0 1212200 -330.27773 -330.27773 2.8934419 2.9450767 -4.5991656 10.334414 -330.27773 0 1212300 -330.27775 -330.27775 -0.17841448 -0.15829994 0.32720632 -0.70414984 -330.27775 0 1212400 -330.27775 -330.27775 0.29034607 0.59466843 0.21981665 0.056553134 -330.27775 0 1212500 -330.27775 -330.27775 -0.0010259284 -0.0029167904 -0.0010522165 0.00089122159 -330.27775 0 1212556 -330.27775 -330.27775 -0.00054836722 -0.0029402622 -0.0028213472 0.0041165078 -330.27775 0 Loop time of 0.616966 on 1 procs for 470 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 = -330.270852664 -330.277746742 -330.277746742 Force two-norm initial, final = 1.1324 7.95223e-06 Force max component initial, final = 1.08691 5.10364e-06 Final line search alpha, max atom move = 1 5.10364e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50847 | 0.50847 | 0.50847 | 0.0 | 82.41 Neigh | 0.050613 | 0.050613 | 0.050613 | 0.0 | 8.20 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 2.56 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.04145 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212556 -330.32975 -330.32975 -265.31251 -44.150011 -36.223287 -715.56424 -330.32975 0 1212600 -330.33469 -330.33469 -11.360312 -19.296699 -5.3717437 -9.4124939 -330.33469 0 1212700 -330.33487 -330.33487 9.7455373 -4.2698541 5.9666023 27.539864 -330.33487 0 1212800 -330.33488 -330.33488 3.3248314 4.9258102 1.8802087 3.1684755 -330.33488 0 1212900 -330.33488 -330.33488 0.094829684 0.2863261 0.10138127 -0.10321831 -330.33488 0 1213000 -330.33488 -330.33488 -0.00018488106 0.0010585499 -0.00027800833 -0.0013351848 -330.33488 0 1213100 -330.33488 -330.33488 -8.9220658e-05 -3.7123954e-05 -0.00010440254 -0.00012613548 -330.33488 0 1213129 -330.33488 -330.33488 9.1298524e-05 0.00010307156 7.7885964e-05 9.2938043e-05 -330.33488 0 Loop time of 0.53473 on 1 procs for 573 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32974818 -330.334880989 -330.334880989 Force two-norm initial, final = 0.927239 2.00884e-07 Force max component initial, final = 0.886718 1.27671e-07 Final line search alpha, max atom move = 1 1.27671e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41096 | 0.41096 | 0.41096 | 0.0 | 76.85 Neigh | 0.049147 | 0.049147 | 0.049147 | 0.0 | 9.19 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 5.23 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.12 Other | | 0.0459 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213129 -330.36804 -330.36804 -177.31478 -74.756317 -14.61735 -442.57067 -330.36804 0 1213200 -330.37028 -330.37028 41.670515 60.190755 65.649407 -0.82861555 -330.37028 0 1213300 -330.37037 -330.37037 1.2454922 0.80193824 1.8175307 1.1170075 -330.37037 0 1213400 -330.37037 -330.37037 2.2522056 3.0620078 0.018557861 3.676051 -330.37037 0 1213500 -330.37038 -330.37038 -0.068367186 0.014281421 -1.1918613 0.97247836 -330.37038 0 1213600 -330.37038 -330.37038 -0.11805332 -0.45017248 -0.090476887 0.18648941 -330.37038 0 1213700 -330.37038 -330.37038 -0.044225923 -0.034082514 -0.04750632 -0.051088935 -330.37038 0 1213800 -330.37038 -330.37038 -0.037735409 -0.013390712 -0.074918483 -0.024897031 -330.37038 0 1213900 -330.37038 -330.37038 -0.0022860686 -0.016233141 0.0044206545 0.0049542806 -330.37038 0 1213981 -330.37038 -330.37038 -5.0431329e-05 -2.0248229e-05 -5.2207375e-05 -7.8838383e-05 -330.37038 0 Loop time of 0.863841 on 1 procs for 852 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368039502 -330.370376583 -330.370376583 Force two-norm initial, final = 0.581326 2.77105e-07 Force max component initial, final = 0.548296 9.76833e-08 Final line search alpha, max atom move = 1 9.76833e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71823 | 0.71823 | 0.71823 | 0.0 | 83.14 Neigh | 0.043109 | 0.043109 | 0.043109 | 0.0 | 4.99 Comm | 0.037847 | 0.037847 | 0.037847 | 0.0 | 4.38 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.10 Other | | 0.06363 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213981 -330.38035 -330.38035 -22.49442 -65.934831 31.357951 -32.90638 -330.38035 0 1214000 -330.38056 -330.38056 4.2321101 5.6730374 3.4658891 3.5574039 -330.38056 0 1214100 -330.38058 -330.38058 -17.024428 -9.1653497 -19.984258 -21.923676 -330.38058 0 1214200 -330.38059 -330.38059 -0.2754453 -0.53605903 -0.26104539 -0.029231482 -330.38059 0 1214300 -330.38059 -330.38059 -0.44641527 -0.30706532 -0.10902618 -0.9231543 -330.38059 0 1214400 -330.38059 -330.38059 -0.55365449 -0.44778822 0.13483933 -1.3480146 -330.38059 0 1214500 -330.38059 -330.38059 -0.44132674 -0.81559229 -0.57163051 0.063242587 -330.38059 0 1214600 -330.38059 -330.38059 -0.18747982 -0.075838519 -0.12529365 -0.36130728 -330.38059 0 1214700 -330.38059 -330.38059 0.63374969 0.52134969 0.74987988 0.63001952 -330.38059 0 1214800 -330.38059 -330.38059 0.0010925832 -0.0022413229 -0.14129893 0.146818 -330.38059 0 1214900 -330.38059 -330.38059 -0.016235889 -0.018077708 0.03504148 -0.065671437 -330.38059 0 1215000 -330.38059 -330.38059 0.029910048 0.032598095 0.02544033 0.031691721 -330.38059 0 1215074 -330.38059 -330.38059 -0.055602002 -0.051227748 -0.054954284 -0.060623974 -330.38059 0 Loop time of 1.15481 on 1 procs for 1093 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380349813 -330.380589141 -330.380589141 Force two-norm initial, final = 0.113563 0.000120844 Force max component initial, final = 0.0816712 7.50923e-05 Final line search alpha, max atom move = 1 7.50923e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95819 | 0.95819 | 0.95819 | 0.0 | 82.97 Neigh | 0.047504 | 0.047504 | 0.047504 | 0.0 | 4.11 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 2.30 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.03 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.10 Other | | 0.1212 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 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 : 1215074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215074 -330.36432 -330.36432 156.39905 -51.474761 96.470313 424.2016 -330.36432 0 1215100 -330.36574 -330.36574 8.3673446 5.3172164 10.366665 9.4181525 -330.36574 0 1215200 -330.36582 -330.36582 -0.40736698 -2.1145055 0.071993396 0.82041111 -330.36582 0 1215300 -330.36583 -330.36583 1.305534 2.2434678 0.78936282 0.88377146 -330.36583 0 1215400 -330.36583 -330.36583 0.06530377 0.068622739 0.078418308 0.048870263 -330.36583 0 1215500 -330.36583 -330.36583 0.021335634 0.038567633 0.010592045 0.014847225 -330.36583 0 1215600 -330.36583 -330.36583 0.071821192 0.1034572 0.066388844 0.045617533 -330.36583 0 1215700 -330.36583 -330.36583 0.01568268 0.020438112 0.030062667 -0.0034527397 -330.36583 0 1215800 -330.36583 -330.36583 0.00028593736 3.8158924e-05 -9.8358799e-05 0.00091801197 -330.36583 0 1215900 -330.36583 -330.36583 2.3901782e-06 1.6823364e-05 -2.9192033e-06 -6.7336257e-06 -330.36583 0 1216000 -330.36583 -330.36583 1.4556998e-08 -4.6156289e-09 4.0347224e-08 7.939399e-09 -330.36583 0 1216081 -330.36583 -330.36583 -1.9826587e-08 -1.0759462e-08 -2.3970376e-08 -2.4749922e-08 -330.36583 0 Loop time of 0.87701 on 1 procs for 1007 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364318829 -330.365826189 -330.365826189 Force two-norm initial, final = 0.564366 4.61801e-11 Force max component initial, final = 0.525431 3.06525e-11 Final line search alpha, max atom move = 1 3.06525e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72111 | 0.72111 | 0.72111 | 0.0 | 82.22 Neigh | 0.050094 | 0.050094 | 0.050094 | 0.0 | 5.71 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 2.94 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.12 Other | | 0.07878 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216081 -330.32669 -330.32669 245.91276 -76.387513 135.38474 678.74106 -330.32669 0 1216100 -330.32991 -330.32991 -12.390651 -6.7295064 -17.767042 -12.675404 -330.32991 0 1216200 -330.33017 -330.33017 -16.833524 -11.991376 -19.977229 -18.531968 -330.33017 0 1216300 -330.33017 -330.33017 -0.27096258 0.61162275 -0.37928823 -1.0452223 -330.33017 0 1216400 -330.33017 -330.33017 -0.047298807 -0.030650985 -0.055925835 -0.055319601 -330.33017 0 1216500 -330.33017 -330.33017 0.00039633877 0.00063562271 0.00041593845 0.00013745516 -330.33017 0 1216600 -330.33017 -330.33017 1.526566e-10 -4.2520943e-07 3.5554515e-07 7.0122258e-08 -330.33017 0 1216687 -330.33017 -330.33017 -1.0900236e-08 -9.622392e-09 -1.0558336e-08 -1.2519978e-08 -330.33017 0 Loop time of 0.673027 on 1 procs for 606 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32668766 -330.330172028 -330.330172028 Force two-norm initial, final = 0.896875 2.58002e-11 Force max component initial, final = 0.840808 1.55068e-11 Final line search alpha, max atom move = 1 1.55068e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54965 | 0.54965 | 0.54965 | 0.0 | 81.67 Neigh | 0.022939 | 0.022939 | 0.022939 | 0.0 | 3.41 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.33 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.08407 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216687 -330.27597 -330.27597 280.60294 -105.33675 150.98893 796.15663 -330.27597 0 1216700 -330.28005 -330.28005 23.450633 19.956961 30.290948 20.10399 -330.28005 0 1216800 -330.28053 -330.28053 -3.4392023 8.1964962 -9.1202682 -9.3938349 -330.28053 0 1216900 -330.28055 -330.28055 -0.43259092 1.0559074 -1.6814991 -0.67218109 -330.28055 0 1217000 -330.28055 -330.28055 0.25091626 0.67147832 -0.80361791 0.88488836 -330.28055 0 1217100 -330.28055 -330.28055 -0.066211293 -0.066166963 -0.0091638997 -0.12330302 -330.28055 0 1217200 -330.28055 -330.28055 -0.0017088353 0.00070389022 0.004222557 -0.010052953 -330.28055 0 1217300 -330.28055 -330.28055 5.1387015e-05 0.00033447134 -3.7198774e-05 -0.00014311152 -330.28055 0 1217400 -330.28055 -330.28055 -3.0055913e-07 4.9030435e-06 4.965172e-06 -1.0769893e-05 -330.28055 0 1217492 -330.28055 -330.28055 -1.3769321e-08 -3.0824289e-08 5.7676065e-09 -1.6251281e-08 -330.28055 0 Loop time of 0.726119 on 1 procs for 805 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275968453 -330.280549477 -330.280549477 Force two-norm initial, final = 1.05246 4.91781e-11 Force max component initial, final = 0.986426 3.82089e-11 Final line search alpha, max atom move = 1 3.82089e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58206 | 0.58206 | 0.58206 | 0.0 | 80.16 Neigh | 0.039192 | 0.039192 | 0.039192 | 0.0 | 5.40 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 3.13 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.11 Other | | 0.08113 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217492 -330.21905 -330.21905 285.74172 -121.64535 151.40745 827.46306 -330.21905 0 1217500 -330.2225 -330.2225 252.60892 128.28807 332.84409 296.69459 -330.2225 0 1217600 -330.22382 -330.22382 7.4744735 18.866599 18.965752 -15.408931 -330.22382 0 1217700 -330.22383 -330.22383 -0.12763376 -0.49030948 0.075695795 0.031712395 -330.22383 0 1217800 -330.22383 -330.22383 -0.039459722 -0.065760494 -0.26710108 0.21448241 -330.22383 0 1217900 -330.22383 -330.22383 -0.016754677 -0.0031658889 0.01366274 -0.060760881 -330.22383 0 1218000 -330.22383 -330.22383 -0.00065336896 0.00061208118 0.00061009283 -0.0031822809 -330.22383 0 1218100 -330.22383 -330.22383 -0.00069832079 -0.0010398395 0.0010861393 -0.0021412621 -330.22383 0 1218181 -330.22383 -330.22383 6.4696575e-05 -6.7333453e-05 0.00019756826 6.3854916e-05 -330.22383 0 Loop time of 0.829316 on 1 procs for 689 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 = -330.219046395 -330.223830801 -330.223830801 Force two-norm initial, final = 1.09421 2.95234e-07 Force max component initial, final = 1.02541 2.44857e-07 Final line search alpha, max atom move = 1 2.44857e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66435 | 0.66435 | 0.66435 | 0.0 | 80.11 Neigh | 0.064749 | 0.064749 | 0.064749 | 0.0 | 7.81 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 2.18 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.08135 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218181 -330.16148 -330.16148 274.80149 -118.2764 142.79442 799.88646 -330.16148 0 1218200 -330.16549 -330.16549 -11.661963 -11.215613 -23.30987 -0.46040528 -330.16549 0 1218300 -330.16583 -330.16583 -4.8605886 0.7307596 -10.186918 -5.1256071 -330.16583 0 1218400 -330.16583 -330.16583 0.75908598 0.93520598 0.7887815 0.55327046 -330.16583 0 1218500 -330.16583 -330.16583 1.1478848 1.0150891 1.8189119 0.60965327 -330.16583 0 1218600 -330.16583 -330.16583 -0.23458468 -0.29671655 -0.24357789 -0.16345961 -330.16583 0 1218700 -330.16583 -330.16583 -0.015383757 0.0033149721 0.036909794 -0.086376038 -330.16583 0 1218793 -330.16583 -330.16583 0.00011816747 0.00048196442 -3.7479819e-05 -8.9982204e-05 -330.16583 0 Loop time of 0.681779 on 1 procs for 612 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 = -330.161481488 -330.165832087 -330.165832087 Force two-norm initial, final = 1.0565 2.83402e-06 Force max component initial, final = 0.991427 6.44669e-07 Final line search alpha, max atom move = 1 6.44669e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5413 | 0.5413 | 0.5413 | 0.0 | 79.40 Neigh | 0.032442 | 0.032442 | 0.032442 | 0.0 | 4.76 Comm | 0.04568 | 0.04568 | 0.04568 | 0.0 | 6.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.09 Other | | 0.06162 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218793 -330.10764 -330.10764 254.63042 -95.28579 129.15433 730.02272 -330.10764 0 1218800 -330.11013 -330.11013 -20.221182 -24.710135 17.672903 -53.626314 -330.11013 0 1218900 -330.11119 -330.11119 -19.512477 -19.053589 -24.522566 -14.961276 -330.11119 0 1219000 -330.11119 -330.11119 1.284032 2.4141179 0.22323139 1.2147468 -330.11119 0 1219100 -330.11119 -330.11119 -0.82525643 -1.4511301 0.047900053 -1.0725393 -330.11119 0 1219200 -330.11119 -330.11119 -0.047732339 -0.018554628 -0.057076246 -0.067566142 -330.11119 0 1219300 -330.11119 -330.11119 -0.071470291 -0.15831396 -0.12643535 0.070338438 -330.11119 0 1219400 -330.11119 -330.11119 -0.0022402944 -0.0018294991 -0.0018395816 -0.0030518025 -330.11119 0 1219500 -330.11119 -330.11119 -2.7908357e-06 0.00075983771 0.00070382641 -0.0014720366 -330.11119 0 1219600 -330.11119 -330.11119 -6.824396e-06 3.865941e-07 -1.9100659e-05 -1.7591234e-06 -330.11119 0 1219700 -330.11119 -330.11119 -5.4309343e-07 -1.5274367e-06 9.466958e-08 -1.9651312e-07 -330.11119 0 1219800 -330.11119 -330.11119 -2.3135504e-08 -3.7290596e-09 -4.0784873e-08 -2.4892578e-08 -330.11119 0 1219837 -330.11119 -330.11119 1.9621503e-07 3.6952523e-07 -1.0438478e-07 3.2350463e-07 -330.11119 0 Loop time of 1.0299 on 1 procs for 1044 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 = -330.107642596 -330.111193038 -330.111193038 Force two-norm initial, final = 0.961357 6.24524e-10 Force max component initial, final = 0.905009 4.58267e-10 Final line search alpha, max atom move = 1 4.58267e-10 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86638 | 0.86638 | 0.86638 | 0.0 | 84.12 Neigh | 0.023779 | 0.023779 | 0.023779 | 0.0 | 2.31 Comm | 0.041862 | 0.041862 | 0.041862 | 0.0 | 4.06 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.0966 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219837 -330.06076 -330.06076 224.83484 -64.547483 110.82434 628.22766 -330.06076 0 1219900 -330.06331 -330.06331 31.65313 9.531013 57.053298 28.375079 -330.06331 0 1220000 -330.06336 -330.06336 -0.15529461 0.030670237 0.13577377 -0.63232785 -330.06336 0 1220100 -330.06336 -330.06336 0.012561635 0.015588912 0.015912077 0.0061839174 -330.06336 0 1220200 -330.06336 -330.06336 -0.001882225 -0.0036943791 0.0061235196 -0.0080758154 -330.06336 0 1220300 -330.06336 -330.06336 -1.018594e-07 4.238925e-07 -7.1352718e-07 -1.5943524e-08 -330.06336 0 1220393 -330.06336 -330.06336 -6.2502726e-10 -2.0420488e-09 1.0456014e-09 -8.7863439e-10 -330.06336 0 Loop time of 0.482203 on 1 procs for 556 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 = -330.060763808 -330.063356709 -330.063356709 Force two-norm initial, final = 0.82438 4.04355e-12 Force max component initial, final = 0.77896 2.53274e-12 Final line search alpha, max atom move = 1 2.53274e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39648 | 0.39648 | 0.39648 | 0.0 | 82.22 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 4.83 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 3.65 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04412 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220393 -330.02284 -330.02284 183.87766 -38.439199 87.066842 503.00535 -330.02284 0 1220400 -330.02397 -330.02397 -17.131751 -9.2247294 5.8218452 -47.992369 -330.02397 0 1220500 -330.02448 -330.02448 0.24891927 0.78491966 -1.6886262 1.6504644 -330.02448 0 1220600 -330.02449 -330.02449 -0.53296151 -0.053226198 -0.94497588 -0.60068246 -330.02449 0 1220700 -330.02449 -330.02449 -0.005247108 0.21670301 -0.069465876 -0.16297846 -330.02449 0 1220800 -330.02449 -330.02449 -0.00034786088 0.0030513985 -0.0010931279 -0.0030018533 -330.02449 0 1220900 -330.02449 -330.02449 -0.0017873659 -0.0022034773 -0.0012844453 -0.001874175 -330.02449 0 1220976 -330.02449 -330.02449 -1.1043099e-05 -5.0390014e-05 -1.0935982e-05 2.8196701e-05 -330.02449 0 Loop time of 0.680763 on 1 procs for 583 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.022839628 -330.024486491 -330.024486491 Force two-norm initial, final = 0.657899 1.50155e-07 Force max component initial, final = 0.6238 6.25048e-08 Final line search alpha, max atom move = 1 6.25048e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49892 | 0.49892 | 0.49892 | 0.0 | 73.29 Neigh | 0.02787 | 0.02787 | 0.02787 | 0.0 | 4.09 Comm | 0.033027 | 0.033027 | 0.033027 | 0.0 | 4.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.10 Other | | 0.1202 | | | 17.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220976 -329.99497 -329.99497 136.97665 -14.19188 60.45935 364.66247 -329.99497 0 1221000 -329.99577 -329.99577 -3.3173445 -5.2879246 2.9635119 -7.6276209 -329.99577 0 1221100 -329.99583 -329.99583 -2.8053919 -1.7423275 -2.2612289 -4.4126192 -329.99583 0 1221200 -329.99583 -329.99583 -0.077300402 -0.19486198 0.29005301 -0.32709223 -329.99583 0 1221300 -329.99583 -329.99583 0.016945664 0.019543943 0.021372265 0.0099207841 -329.99583 0 1221400 -329.99583 -329.99583 -1.2938464e-07 -1.1313643e-07 -1.3771233e-07 -1.3730517e-07 -329.99583 0 1221470 -329.99583 -329.99583 4.1287603e-08 2.2489712e-08 5.5519918e-08 4.5853179e-08 -329.99583 0 Loop time of 0.448075 on 1 procs for 494 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.994969593 -329.995828665 -329.995828665 Force two-norm initial, final = 0.475086 1.08601e-10 Force max component initial, final = 0.452301 6.88707e-11 Final line search alpha, max atom move = 1 6.88707e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34225 | 0.34225 | 0.34225 | 0.0 | 76.38 Neigh | 0.02713 | 0.02713 | 0.02713 | 0.0 | 6.05 Comm | 0.028737 | 0.028737 | 0.028737 | 0.0 | 6.41 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.11 Other | | 0.04934 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221470 -329.97803 -329.97803 85.851493 4.7980446 34.194023 218.56241 -329.97803 0 1221500 -329.97832 -329.97832 14.308775 4.6081349 2.9662592 35.35193 -329.97832 0 1221600 -329.97834 -329.97834 0.084618652 0.30248465 -0.29844757 0.24981887 -329.97834 0 1221700 -329.97834 -329.97834 -0.2167715 -0.60790933 0.43045918 -0.47286436 -329.97834 0 1221800 -329.97834 -329.97834 0.015085322 0.067082488 -0.031819194 0.0099926714 -329.97834 0 1221900 -329.97834 -329.97834 -0.00057408752 -0.00044283048 -0.00070506897 -0.00057436312 -329.97834 0 1222000 -329.97834 -329.97834 -9.654105e-07 -3.310012e-07 -1.4103746e-06 -1.1548557e-06 -329.97834 0 1222007 -329.97834 -329.97834 6.4298534e-06 -1.8626844e-07 -9.5612325e-08 1.9571441e-05 -329.97834 0 Loop time of 0.848503 on 1 procs for 537 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978031818 -329.978338467 -329.978338467 Force two-norm initial, final = 0.283861 2.48817e-08 Force max component initial, final = 0.27112 2.42774e-08 Final line search alpha, max atom move = 1 2.42774e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7248 | 0.7248 | 0.7248 | 0.0 | 85.42 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 2.29 Comm | 0.028751 | 0.028751 | 0.028751 | 0.0 | 3.39 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.06 Other | | 0.07493 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222007 -329.97267 -329.97267 25.632397 3.3567383 8.8335424 64.70691 -329.97267 0 1222100 -329.9727 -329.9727 -0.56210029 -0.52298716 -0.70133503 -0.46197867 -329.9727 0 1222200 -329.9727 -329.9727 -0.2847009 -0.33278723 -0.20255411 -0.31876136 -329.9727 0 1222300 -329.9727 -329.9727 -0.15310232 -0.15829292 -0.15949069 -0.14152335 -329.9727 0 1222400 -329.9727 -329.9727 -0.0019975444 0.0044011207 0.0083021948 -0.018695948 -329.9727 0 1222500 -329.9727 -329.9727 0.0039446501 0.0029388168 0.0054628821 0.0034322515 -329.9727 0 1222503 -329.9727 -329.9727 0.0045562144 0.004261774 0.0043083689 0.0050985003 -329.9727 0 Loop time of 0.583848 on 1 procs for 496 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.972667141 -329.972700563 -329.972700563 Force two-norm initial, final = 0.0842996 9.83493e-06 Force max component initial, final = 0.0802728 6.32495e-06 Final line search alpha, max atom move = 1 6.32495e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50113 | 0.50113 | 0.50113 | 0.0 | 85.83 Neigh | 0.015744 | 0.015744 | 0.015744 | 0.0 | 2.70 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 4.52 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.08 Other | | 0.04003 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1222503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222503 -329.97898 -329.97898 -38.066507 -7.4627592 -16.089076 -90.647684 -329.97898 0 1222600 -329.97906 -329.97906 -1.3098889 -2.0239994 -2.1600164 0.254349 -329.97906 0 1222700 -329.97906 -329.97906 -0.6249488 -0.60582684 -0.074219875 -1.1947997 -329.97906 0 1222800 -329.97906 -329.97906 -0.71142523 -0.13664594 -0.59219203 -1.4054377 -329.97906 0 1222900 -329.97906 -329.97906 -0.019219602 -0.4552697 -0.21484086 0.61245176 -329.97906 0 1223000 -329.97906 -329.97906 0.03307096 0.040685114 0.019214219 0.039313548 -329.97906 0 1223100 -329.97906 -329.97906 -0.00097364258 -0.00076703571 -0.0013421842 -0.0008117078 -329.97906 0 1223200 -329.97906 -329.97906 -0.00033607509 -0.00031572714 -0.00024186509 -0.00045063304 -329.97906 0 1223256 -329.97906 -329.97906 0.00028134873 0.00043859807 2.2717062e-05 0.00038273106 -329.97906 0 Loop time of 0.738353 on 1 procs for 753 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978979496 -329.979062702 -329.979062702 Force two-norm initial, final = 0.121133 7.2392e-07 Force max component initial, final = 0.112456 5.44104e-07 Final line search alpha, max atom move = 1 5.44104e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62371 | 0.62371 | 0.62371 | 0.0 | 84.47 Neigh | 0.0078168 | 0.0078168 | 0.0078168 | 0.0 | 1.06 Comm | 0.016201 | 0.016201 | 0.016201 | 0.0 | 2.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.08986 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1223256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223256 -329.99657 -329.99657 -94.016127 -2.3082574 -41.130552 -238.60957 -329.99657 0 1223300 -329.997 -329.997 2.7055925 20.307377 -6.9499622 -5.2406369 -329.997 0 1223400 -329.99701 -329.99701 0.75099114 0.34850755 1.9533508 -0.048884943 -329.99701 0 1223500 -329.99701 -329.99701 0.02753724 0.14174048 0.27660808 -0.33573684 -329.99701 0 1223600 -329.99701 -329.99701 0.00012302003 -0.0013158399 -3.12824e-05 0.0017161824 -329.99701 0 1223700 -329.99701 -329.99701 -2.9122505e-07 -2.8551025e-07 -2.4182047e-07 -3.4634444e-07 -329.99701 0 1223796 -329.99701 -329.99701 1.4795279e-08 1.9073203e-08 9.8171149e-09 1.5495519e-08 -329.99701 0 Loop time of 0.590951 on 1 procs for 540 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996569227 -329.997011125 -329.997011125 Force two-norm initial, final = 0.312948 3.71921e-11 Force max component initial, final = 0.296006 2.3659e-11 Final line search alpha, max atom move = 1 2.3659e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 82.20 Neigh | 0.010998 | 0.010998 | 0.010998 | 0.0 | 1.86 Comm | 0.043878 | 0.043878 | 0.043878 | 0.0 | 7.42 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.04972 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1223796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223796 -330.02473 -330.02473 -142.96012 16.017785 -66.5132 -378.38494 -330.02473 0 1223800 -330.02509 -330.02509 -312.0732 -602.64669 -277.01275 -56.560159 -330.02509 0 1223900 -330.02579 -330.02579 7.9323003 13.033151 0.22129271 10.542457 -330.02579 0 1224000 -330.0258 -330.0258 -0.29299859 -0.33343856 -0.26470463 -0.28085256 -330.0258 0 1224100 -330.0258 -330.0258 -0.025253061 -0.13803788 0.022232942 0.040045756 -330.0258 0 1224200 -330.0258 -330.0258 0.069891614 0.032661645 0.12268439 0.054328804 -330.0258 0 1224300 -330.0258 -330.0258 3.7999187e-05 -0.00022129919 -1.7840021e-05 0.00035313677 -330.0258 0 1224400 -330.0258 -330.0258 5.4389617e-06 5.7890475e-06 -3.7965486e-07 1.0907492e-05 -330.0258 0 1224500 -330.0258 -330.0258 5.5583335e-09 6.3791716e-07 -7.1657415e-07 9.533199e-08 -330.0258 0 1224600 -330.0258 -330.0258 -2.6671299e-09 -1.498892e-09 -1.8392937e-08 1.1890439e-08 -330.0258 0 1224651 -330.0258 -330.0258 -7.6766248e-09 -6.7262917e-09 -8.0464987e-09 -8.2570839e-09 -330.0258 0 Loop time of 0.638356 on 1 procs for 855 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 = -330.024728937 -330.025795347 -330.025795347 Force two-norm initial, final = 0.495391 1.83372e-11 Force max component initial, final = 0.469365 1.02428e-11 Final line search alpha, max atom move = 1 1.02428e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53612 | 0.53612 | 0.53612 | 0.0 | 83.98 Neigh | 0.021643 | 0.021643 | 0.021643 | 0.0 | 3.39 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 3.07 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.06003 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224651 -330.06272 -330.06272 -189.33086 33.527674 -90.710233 -510.81003 -330.06272 0 1224700 -330.06461 -330.06461 3.0650564 3.8442435 -9.6114313 14.962357 -330.06461 0 1224800 -330.06464 -330.06464 1.5878593 1.8697595 2.6325798 0.26123847 -330.06464 0 1224900 -330.06464 -330.06464 -0.8683233 -0.093460117 -0.85089796 -1.6606118 -330.06464 0 1225000 -330.06464 -330.06464 -0.603069 0.078040879 -0.38037617 -1.5068717 -330.06464 0 1225100 -330.06464 -330.06464 0.078159912 0.3554453 -0.060759059 -0.060206503 -330.06464 0 1225200 -330.06464 -330.06464 0.03933211 -0.032322288 0.030951294 0.11936732 -330.06464 0 1225300 -330.06464 -330.06464 -0.031767328 -0.032398034 -0.069574058 0.0066701087 -330.06464 0 1225400 -330.06464 -330.06464 -5.4832885e-05 0.0028648975 -0.0024979977 -0.00053139843 -330.06464 0 1225500 -330.06464 -330.06464 -8.6334693e-08 -1.2309022e-07 -3.3118359e-07 1.9526973e-07 -330.06464 0 1225600 -330.06464 -330.06464 7.9750217e-08 1.798488e-07 8.5869607e-09 5.0814895e-08 -330.06464 0 1225675 -330.06464 -330.06464 -4.8744236e-09 -4.9814737e-09 -4.3737197e-09 -5.2680775e-09 -330.06464 0 Loop time of 0.874311 on 1 procs for 1024 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 = -330.062716524 -330.064638069 -330.064638069 Force two-norm initial, final = 0.668552 1.3045e-11 Force max component initial, final = 0.633553 6.53439e-12 Final line search alpha, max atom move = 1 6.53439e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74492 | 0.74492 | 0.74492 | 0.0 | 85.20 Neigh | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.48 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 2.70 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.08306 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225675 -330.10952 -330.10952 -228.0273 54.072554 -110.27578 -627.87867 -330.10952 0 1225700 -330.11225 -330.11225 -6.3369119 29.939653 -15.2456 -33.704788 -330.11225 0 1225800 -330.11242 -330.11242 7.9477211 12.117448 7.3825566 4.3431584 -330.11242 0 1225900 -330.11243 -330.11243 0.3265146 0.22980133 0.38580649 0.36393599 -330.11243 0 1226000 -330.11243 -330.11243 -0.0082418546 -0.27434702 0.2965266 -0.046905149 -330.11243 0 1226100 -330.11243 -330.11243 0.29943515 0.29717443 0.38677319 0.21435782 -330.11243 0 1226200 -330.11243 -330.11243 0.068913018 0.014815501 0.099257784 0.092665768 -330.11243 0 1226300 -330.11243 -330.11243 0.0058612048 -0.010539934 0.031033203 -0.0029096554 -330.11243 0 1226400 -330.11243 -330.11243 0.011490332 0.00916744 0.012375471 0.012928083 -330.11243 0 1226500 -330.11243 -330.11243 -0.0018186354 -0.0020245163 -0.0016117185 -0.0018196714 -330.11243 0 1226600 -330.11243 -330.11243 6.0661153e-07 1.0863226e-06 8.5867441e-07 -1.2516246e-07 -330.11243 0 1226672 -330.11243 -330.11243 2.829216e-08 2.3949416e-08 3.4692791e-08 2.6234273e-08 -330.11243 0 Loop time of 0.847564 on 1 procs for 997 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109518272 -330.112426333 -330.112426333 Force two-norm initial, final = 0.821683 1.14578e-10 Force max component initial, final = 0.778624 4.30147e-11 Final line search alpha, max atom move = 1 4.30147e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6956 | 0.6956 | 0.6956 | 0.0 | 82.07 Neigh | 0.038645 | 0.038645 | 0.038645 | 0.0 | 4.56 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 2.70 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.08935 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226672 -330.16315 -330.16315 -253.83563 79.092424 -124.1343 -716.46501 -330.16315 0 1226700 -330.16678 -330.16678 -1.6663729 53.588619 2.370361 -60.958099 -330.16678 0 1226800 -330.16699 -330.16699 14.355134 10.759662 26.260163 6.0455762 -330.16699 0 1226900 -330.16699 -330.16699 -0.044750919 -0.15475544 0.11407594 -0.093573252 -330.16699 0 1227000 -330.16699 -330.16699 -0.0239133 -0.39480646 0.1016607 0.22140586 -330.16699 0 1227100 -330.16699 -330.16699 -0.063558288 -0.038649609 -0.09969291 -0.052332344 -330.16699 0 1227200 -330.16699 -330.16699 0.0008059352 0.0010207564 0.00055607696 0.00084097221 -330.16699 0 1227278 -330.16699 -330.16699 0.00012311295 0.00011928031 1.848017e-05 0.00023157836 -330.16699 0 Loop time of 0.470075 on 1 procs for 606 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163145327 -330.166990294 -330.166990294 Force two-norm initial, final = 0.93868 3.34426e-07 Force max component initial, final = 0.888305 2.87164e-07 Final line search alpha, max atom move = 1 2.87164e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38589 | 0.38589 | 0.38589 | 0.0 | 82.09 Neigh | 0.025564 | 0.025564 | 0.025564 | 0.0 | 5.44 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 3.17 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.11 Other | | 0.0431 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227278 -330.22026 -330.22026 -266.45317 97.005646 -133.71466 -762.65049 -330.22026 0 1227300 -330.22436 -330.22436 -95.022514 2.379027 -174.52663 -112.91993 -330.22436 0 1227400 -330.22475 -330.22475 -1.6506445 -0.77514085 -1.7176329 -2.4591597 -330.22475 0 1227500 -330.22476 -330.22476 1.3391171 3.0902428 0.045331019 0.88177757 -330.22476 0 1227600 -330.22476 -330.22476 0.45470936 0.24575567 0.96638692 0.15198548 -330.22476 0 1227700 -330.22476 -330.22476 -0.052660027 -0.097531905 -0.0064948136 -0.053953364 -330.22476 0 1227800 -330.22476 -330.22476 0.012568448 0.024438857 0.032648028 -0.019381541 -330.22476 0 1227900 -330.22476 -330.22476 0.0037249332 0.0045405469 0.0026306591 0.0040035937 -330.22476 0 1228000 -330.22476 -330.22476 2.5427651e-05 -0.0018007041 0.0020375924 -0.00016060535 -330.22476 0 1228018 -330.22476 -330.22476 2.3160538e-05 -0.00010413497 9.1188845e-05 8.2427738e-05 -330.22476 0 Loop time of 0.556298 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220259188 -330.224761807 -330.224761807 Force two-norm initial, final = 1.00141 3.23097e-07 Force max component initial, final = 0.945364 1.29023e-07 Final line search alpha, max atom move = 1 1.29023e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45947 | 0.45947 | 0.45947 | 0.0 | 82.59 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 4.82 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 3.13 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.13 Other | | 0.05178 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228018 -330.27602 -330.27602 -262.56788 101.87257 -138.12115 -751.45504 -330.27602 0 1228100 -330.28058 -330.28058 -14.039034 8.9120262 -11.297767 -39.731363 -330.28058 0 1228200 -330.28063 -330.28063 -0.55039683 -0.64607703 -0.33825525 -0.6668582 -330.28063 0 1228300 -330.28063 -330.28063 0.028183229 -0.062889299 -0.02381396 0.17125295 -330.28063 0 1228400 -330.28063 -330.28063 -0.0013673002 -0.010278538 0.0029223642 0.0032542734 -330.28063 0 1228425 -330.28063 -330.28063 0.0083641597 0.0069879431 0.0074150035 0.010689532 -330.28063 0 Loop time of 0.382561 on 1 procs for 407 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276019259 -330.280632168 -330.280632168 Force two-norm initial, final = 0.989845 2.77391e-05 Force max component initial, final = 0.93128 1.32503e-05 Final line search alpha, max atom move = 1 1.32503e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28757 | 0.28757 | 0.28757 | 0.0 | 75.17 Neigh | 0.039938 | 0.039938 | 0.039938 | 0.0 | 10.44 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 6.51 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.10 Other | | 0.02971 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228425 -330.32395 -330.32395 -235.16577 95.95072 -133.33124 -668.11679 -330.32395 0 1228500 -330.32784 -330.32784 -11.249903 -21.399244 -19.292674 6.9422085 -330.32784 0 1228600 -330.32789 -330.32789 -1.5691351 0.56417409 -3.1426721 -2.1289072 -330.32789 0 1228700 -330.32789 -330.32789 -0.26724659 -0.4187028 -0.21853792 -0.16449904 -330.32789 0 1228800 -330.32789 -330.32789 0.0052389653 0.12047565 -0.13736886 0.032610097 -330.32789 0 1228900 -330.32789 -330.32789 -3.4530472e-05 -0.00015736243 -1.2638455e-05 6.6409463e-05 -330.32789 0 1229000 -330.32789 -330.32789 -3.7582235e-05 4.3032677e-06 -0.000149619 3.256903e-05 -330.32789 0 1229100 -330.32789 -330.32789 -2.867109e-07 -6.7254136e-07 -1.2890006e-07 -5.8691287e-08 -330.32789 0 1229200 -330.32789 -330.32789 8.3419727e-09 4.6448635e-08 1.4070712e-08 -3.549343e-08 -330.32789 0 1229300 -330.32789 -330.32789 5.8915647e-08 5.5077984e-08 9.2665387e-08 2.9003571e-08 -330.32789 0 1229400 -330.32789 -330.32789 2.0641108e-08 3.4429329e-08 1.5695576e-08 1.1798417e-08 -330.32789 0 1229410 -330.32789 -330.32789 8.7400915e-09 6.8467674e-09 7.000989e-09 1.2372518e-08 -330.32789 0 Loop time of 0.853114 on 1 procs for 985 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 = -330.323952376 -330.327893425 -330.327893425 Force two-norm initial, final = 0.884441 2.53365e-11 Force max component initial, final = 0.82782 1.5333e-11 Final line search alpha, max atom move = 1 1.5333e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69117 | 0.69117 | 0.69117 | 0.0 | 81.02 Neigh | 0.032559 | 0.032559 | 0.032559 | 0.0 | 3.82 Comm | 0.040192 | 0.040192 | 0.040192 | 0.0 | 4.71 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.11 Other | | 0.08807 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 89 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 : 1229410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229410 -330.35634 -330.35634 -172.97879 85.665096 -113.83665 -490.76482 -330.35634 0 1229500 -330.35872 -330.35872 -12.056228 -24.697182 5.9918015 -17.463304 -330.35872 0 1229600 -330.35875 -330.35875 0.18903159 -1.8470636 1.3190576 1.0951008 -330.35875 0 1229700 -330.35875 -330.35875 -0.034582082 0.01055237 -0.21758003 0.10328142 -330.35875 0 1229800 -330.35875 -330.35875 0.11630753 1.1421869 -0.28672583 -0.50653844 -330.35875 0 1229900 -330.35875 -330.35875 0.13705283 0.10766095 0.19032539 0.11317214 -330.35875 0 1230000 -330.35875 -330.35875 0.0053037489 0.0010506865 -0.042692057 0.057552617 -330.35875 0 1230100 -330.35875 -330.35875 -0.07712392 -0.11667907 -0.027626828 -0.087065862 -330.35875 0 1230200 -330.35875 -330.35875 9.056129e-05 0.0053299739 0.0013413207 -0.0063996108 -330.35875 0 1230300 -330.35875 -330.35875 -4.0164387e-06 -5.0932458e-05 -2.7587472e-06 4.164189e-05 -330.35875 0 1230400 -330.35875 -330.35875 1.4306835e-07 1.0963223e-07 1.6065688e-07 1.5891595e-07 -330.35875 0 1230500 -330.35875 -330.35875 2.2384893e-10 -3.0014341e-10 -2.1867623e-09 3.1584525e-09 -330.35875 0 1230502 -330.35875 -330.35875 1.0641647e-08 1.054833e-08 1.4597168e-08 6.7794422e-09 -330.35875 0 Loop time of 0.89974 on 1 procs for 1092 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 = -330.356344986 -330.358752305 -330.358752305 Force two-norm initial, final = 0.657692 2.42737e-11 Force max component initial, final = 0.607956 1.80819e-11 Final line search alpha, max atom move = 1 1.80819e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7521 | 0.7521 | 0.7521 | 0.0 | 83.59 Neigh | 0.037796 | 0.037796 | 0.037796 | 0.0 | 4.20 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.95 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.11 Other | | 0.0821 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 107 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230502 -330.36583 -330.36583 -57.583053 84.699872 -74.476225 -182.97281 -330.36583 0 1230600 -330.36635 -330.36635 -3.1475749 -2.8989582 1.3417585 -7.885525 -330.36635 0 1230700 -330.36636 -330.36636 -0.38948629 -0.76968628 -0.41994763 0.021175031 -330.36636 0 1230800 -330.36636 -330.36636 0.24468712 0.28502185 0.20144348 0.24759603 -330.36636 0 1230900 -330.36636 -330.36636 0.0058373013 -0.070589255 0.15140152 -0.063300365 -330.36636 0 1231000 -330.36636 -330.36636 0.0023790841 -0.026534701 0.043052484 -0.00938053 -330.36636 0 1231100 -330.36636 -330.36636 0.0097346029 0.0089046548 0.0098618433 0.010437311 -330.36636 0 1231200 -330.36636 -330.36636 0.00076061117 -0.014513633 0.0091225411 0.0076729255 -330.36636 0 1231265 -330.36636 -330.36636 7.0155606e-06 0.00012850126 0.00025739309 -0.00036484767 -330.36636 0 Loop time of 0.631871 on 1 procs for 763 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365828186 -330.366357988 -330.366357988 Force two-norm initial, final = 0.277962 9.44746e-07 Force max component initial, final = 0.22663 4.51936e-07 Final line search alpha, max atom move = 1 4.51936e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5266 | 0.5266 | 0.5266 | 0.0 | 83.34 Neigh | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.69 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.12 Other | | 0.06935 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1231265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231265 -330.34683 -330.34683 157.03344 131.44573 -17.4163 357.07088 -330.34683 0 1231300 -330.34803 -330.34803 -5.7065107 11.824286 -45.228081 16.284264 -330.34803 0 1231400 -330.34808 -330.34808 0.5767116 0.23735908 0.88456811 0.60820762 -330.34808 0 1231500 -330.34808 -330.34808 0.70283084 0.6712075 1.1152707 0.32201438 -330.34808 0 1231600 -330.34808 -330.34808 -0.089984182 0.18666262 -0.4344541 -0.022161069 -330.34808 0 1231700 -330.34808 -330.34808 -0.049456571 -0.096420293 -0.10066017 0.048710752 -330.34808 0 1231800 -330.34808 -330.34808 -0.0055134518 -0.0065413607 0.01319185 -0.023190845 -330.34808 0 1231900 -330.34808 -330.34808 0.068105745 0.15417455 0.026848031 0.023294651 -330.34808 0 1232000 -330.34808 -330.34808 0.027027626 0.0286201 0.025442913 0.027019864 -330.34808 0 1232100 -330.34808 -330.34808 -0.00011312028 -8.2329577e-05 -0.00013559088 -0.00012144039 -330.34808 0 1232195 -330.34808 -330.34808 -3.0865382e-07 5.7088253e-07 8.162969e-07 -2.3131409e-06 -330.34808 0 Loop time of 0.710683 on 1 procs for 930 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 = -330.346829578 -330.34808012 -330.34808012 Force two-norm initial, final = 0.49165 3.33651e-09 Force max component initial, final = 0.442243 2.86472e-09 Final line search alpha, max atom move = 1 2.86472e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59937 | 0.59937 | 0.59937 | 0.0 | 84.34 Neigh | 0.019678 | 0.019678 | 0.019678 | 0.0 | 2.77 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.12 Other | | 0.07057 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232195 -330.3007 -330.3007 323.70064 132.79308 24.403818 813.90503 -330.3007 0 1232200 -330.30405 -330.30405 -137.36567 -255.42157 -176.04268 19.367242 -330.30405 0 1232300 -330.30558 -330.30558 -2.2638189 0.086991322 -4.8530238 -2.0254242 -330.30558 0 1232400 -330.30559 -330.30559 0.21806562 -0.15419256 0.63675162 0.17163779 -330.30559 0 1232500 -330.30559 -330.30559 0.0025034556 0.33985528 0.034421789 -0.36676671 -330.30559 0 1232600 -330.30559 -330.30559 0.85890325 0.96905013 0.53166258 1.0759971 -330.30559 0 1232700 -330.30559 -330.30559 -0.091553845 -0.18278161 0.027723534 -0.11960346 -330.30559 0 1232800 -330.30559 -330.30559 0.00051987427 0.00073445652 0.00086216815 -3.7001849e-05 -330.30559 0 1232900 -330.30559 -330.30559 -6.5406063e-06 -2.322351e-05 9.4862995e-06 -5.8846087e-06 -330.30559 0 1232985 -330.30559 -330.30559 5.7774984e-08 3.8535795e-08 7.3391218e-08 6.1397939e-08 -330.30559 0 Loop time of 0.612065 on 1 procs for 790 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.300697402 -330.305594248 -330.305594248 Force two-norm initial, final = 1.06199 1.37839e-10 Force max component initial, final = 1.00818 9.09354e-11 Final line search alpha, max atom move = 1 9.09354e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50163 | 0.50163 | 0.50163 | 0.0 | 81.96 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 5.37 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 3.23 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.0569 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232985 -330.23723 -330.23723 383.1763 69.571251 44.020355 1035.9373 -330.23723 0 1233000 -330.24396 -330.24396 -56.360325 -257.12765 47.725002 40.321668 -330.24396 0 1233100 -330.24467 -330.24467 -17.244774 -15.905466 -22.621851 -13.207005 -330.24467 0 1233200 -330.24468 -330.24468 0.71148888 1.3441844 0.43034788 0.35993438 -330.24468 0 1233300 -330.24468 -330.24468 1.2383612 -0.31114705 1.9344657 2.0917648 -330.24468 0 1233400 -330.24468 -330.24468 -0.10070258 -0.1452528 -0.13604997 -0.020804968 -330.24468 0 1233472 -330.24468 -330.24468 -0.002735734 -0.0024987569 -0.0030814264 -0.0026270186 -330.24468 0 Loop time of 0.395356 on 1 procs for 487 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23723385 -330.244682545 -330.244682545 Force two-norm initial, final = 1.33865 5.97334e-06 Force max component initial, final = 1.28351 3.81892e-06 Final line search alpha, max atom move = 1 3.81892e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31338 | 0.31338 | 0.31338 | 0.0 | 79.27 Neigh | 0.032949 | 0.032949 | 0.032949 | 0.0 | 8.33 Comm | 0.012813 | 0.012813 | 0.012813 | 0.0 | 3.24 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.11 Other | | 0.03568 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233472 -330.16408 -330.16408 394.24304 0.49802032 51.682603 1130.5485 -330.16408 0 1233500 -330.17234 -330.17234 37.49458 55.696747 20.804929 35.982063 -330.17234 0 1233600 -330.1726 -330.1726 -2.6483261 -2.7535399 -2.0964352 -3.0950031 -330.1726 0 1233700 -330.17261 -330.17261 -0.021341022 0.0068428471 -0.20819311 0.13732719 -330.17261 0 1233800 -330.17261 -330.17261 0.052821409 0.11793127 0.020498201 0.020034754 -330.17261 0 1233900 -330.17261 -330.17261 0.028121182 0.087646515 0.042311388 -0.045594358 -330.17261 0 1234000 -330.17261 -330.17261 0.0081478361 -0.0056835229 0.012459952 0.01766708 -330.17261 0 1234100 -330.17261 -330.17261 0.0025992701 0.0025697773 -0.0057414043 0.010969437 -330.17261 0 1234200 -330.17261 -330.17261 0.00024843878 -0.002038429 0.0036561579 -0.00087241259 -330.17261 0 1234300 -330.17261 -330.17261 1.1748114e-06 -8.5404004e-06 -3.2477419e-05 4.4542254e-05 -330.17261 0 1234378 -330.17261 -330.17261 -5.4596028e-08 -3.7811906e-08 -9.7394105e-08 -2.8582074e-08 -330.17261 0 Loop time of 0.683375 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16407795 -330.172611388 -330.172611388 Force two-norm initial, final = 1.45781 1.86927e-10 Force max component initial, final = 1.40111 1.20734e-10 Final line search alpha, max atom move = 1 1.20734e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56809 | 0.56809 | 0.56809 | 0.0 | 83.13 Neigh | 0.029454 | 0.029454 | 0.029454 | 0.0 | 4.31 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 3.11 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.13 Other | | 0.0635 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234378 -330.08757 -330.08757 385.12239 -47.875991 54.95611 1148.2871 -330.08757 0 1234400 -330.09566 -330.09566 -2.4352217 0.6176249 2.7732589 -10.696549 -330.09566 0 1234500 -330.09608 -330.09608 1.8867854 1.2526039 5.4425779 -1.0348254 -330.09608 0 1234600 -330.09608 -330.09608 -0.53272417 -0.49548796 -0.88902125 -0.21366331 -330.09608 0 1234700 -330.09608 -330.09608 0.42130096 0.5483392 0.4866688 0.22889487 -330.09608 0 1234800 -330.09608 -330.09608 0.076554295 0.022226447 0.1559295 0.051506939 -330.09608 0 1234900 -330.09608 -330.09608 -5.3744393e-05 9.6449955e-05 -0.00039352102 0.00013583788 -330.09608 0 1235000 -330.09608 -330.09608 -1.9116065e-06 3.2303152e-05 -4.1151889e-06 -3.3922782e-05 -330.09608 0 1235100 -330.09608 -330.09608 -6.3514945e-07 -5.7418337e-07 -1.0622494e-06 -2.6901556e-07 -330.09608 0 1235200 -330.09608 -330.09608 -1.0851376e-08 -2.0319178e-08 -1.2027471e-08 -2.0747999e-10 -330.09608 0 1235252 -330.09608 -330.09608 -2.1276965e-09 -1.0400456e-08 6.1196789e-09 -2.1023118e-09 -330.09608 0 Loop time of 0.769413 on 1 procs for 874 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08756595 -330.096081377 -330.096081377 Force two-norm initial, final = 1.48115 1.61051e-11 Force max component initial, final = 1.42349 1.29e-11 Final line search alpha, max atom move = 1 1.29e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64057 | 0.64057 | 0.64057 | 0.0 | 83.25 Neigh | 0.036896 | 0.036896 | 0.036896 | 0.0 | 4.80 Comm | 0.028477 | 0.028477 | 0.028477 | 0.0 | 3.70 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.11 Other | | 0.06249 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235252 -330.01296 -330.01296 368.67624 -66.586954 58.303993 1114.3117 -330.01296 0 1235300 -330.02052 -330.02052 17.654419 45.841545 -32.01063 39.132341 -330.02052 0 1235400 -330.02072 -330.02072 -1.9621723 -1.6328242 -0.54752651 -3.7061662 -330.02072 0 1235500 -330.02073 -330.02073 -1.4241857 -0.22031707 -1.4746835 -2.5775567 -330.02073 0 1235600 -330.02073 -330.02073 -1.6389694 -0.58944898 -1.1865929 -3.1408663 -330.02073 0 1235700 -330.02073 -330.02073 0.18604447 0.013179775 0.24160627 0.30334737 -330.02073 0 1235800 -330.02073 -330.02073 0.017726738 0.052111669 -0.023744892 0.024813437 -330.02073 0 1235900 -330.02073 -330.02073 0.028732346 0.012218557 0.049788239 0.024190241 -330.02073 0 1236000 -330.02073 -330.02073 -0.00037809139 0.0050980624 0.0025829157 -0.0088152523 -330.02073 0 1236100 -330.02073 -330.02073 -5.6913572e-08 -4.9426111e-06 -3.7109875e-06 8.4828579e-06 -330.02073 0 1236145 -330.02073 -330.02073 2.0378793e-08 1.910522e-08 1.7461585e-08 2.4569573e-08 -330.02073 0 Loop time of 0.813403 on 1 procs for 893 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 = -330.012956407 -330.020731968 -330.020731968 Force two-norm initial, final = 1.43761 5.87318e-11 Force max component initial, final = 1.38176 3.04603e-11 Final line search alpha, max atom move = 1 3.04603e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68445 | 0.68445 | 0.68445 | 0.0 | 84.15 Neigh | 0.039752 | 0.039752 | 0.039752 | 0.0 | 4.89 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 2.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.06555 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236145 -330.05595 -330.05595 -165.19942 -49.99589 19.301769 -464.90414 -330.05595 0 1236200 -330.05741 -330.05741 4.0877357 0.69310582 3.3316417 8.2384596 -330.05741 0 1236300 -330.05744 -330.05744 2.3395986 2.8069314 1.3652055 2.846659 -330.05744 0 1236400 -330.05745 -330.05745 4.2546461 10.133146 0.87723072 1.7535616 -330.05745 0 1236500 -330.05746 -330.05746 0.033866913 -0.17535461 -0.076012603 0.35296795 -330.05746 0 1236572 -330.05746 -330.05746 0.065272606 0.053644568 0.086797276 0.055375973 -330.05746 0 Loop time of 0.688306 on 1 procs for 427 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 = -330.055946979 -330.057455672 -330.057455672 Force two-norm initial, final = 0.601222 0.000145101 Force max component initial, final = 0.576646 0.000107637 Final line search alpha, max atom move = 1 0.000107637 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56855 | 0.56855 | 0.56855 | 0.0 | 82.60 Neigh | 0.061475 | 0.061475 | 0.061475 | 0.0 | 8.93 Comm | 0.027795 | 0.027795 | 0.027795 | 0.0 | 4.04 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.06 Other | | 0.03001 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236572 -329.98262 -329.98262 335.72467 -71.893326 71.734347 1007.333 -329.98262 0 1236600 -329.98867 -329.98867 40.980187 94.391985 -52.068451 80.617027 -329.98867 0 1236700 -329.9889 -329.9889 -1.6040506 -6.4493109 2.4584392 -0.82128006 -329.9889 0 1236800 -329.98891 -329.98891 1.7523439 0.11940536 2.2010594 2.936567 -329.98891 0 1236900 -329.98891 -329.98891 -0.083582484 -0.61317484 0.22606294 0.13636444 -329.98891 0 1237000 -329.98891 -329.98891 -0.14966163 -0.079323346 -0.1944641 -0.17519745 -329.98891 0 1237100 -329.98891 -329.98891 -0.034169316 -0.033552489 -0.048158004 -0.020797454 -329.98891 0 1237200 -329.98891 -329.98891 -0.0039741294 -0.018694182 0.0043095164 0.0024622772 -329.98891 0 1237300 -329.98891 -329.98891 0.09071779 0.079765669 0.087638586 0.10474911 -329.98891 0 1237400 -329.98891 -329.98891 0.0028310736 -0.0032576204 0.0060471586 0.0057036827 -329.98891 0 1237500 -329.98891 -329.98891 5.9041855e-05 -0.00048318695 -0.00025844039 0.00091875291 -329.98891 0 1237555 -329.98891 -329.98891 -9.4817527e-05 -0.0007856407 0.00043173247 6.9455646e-05 -329.98891 0 Loop time of 1.20205 on 1 procs for 983 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 = -329.982620939 -329.988911838 -329.988911838 Force two-norm initial, final = 1.30142 1.24131e-06 Force max component initial, final = 1.24927 9.74781e-07 Final line search alpha, max atom move = 1 9.74781e-07 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9916 | 0.9916 | 0.9916 | 0.0 | 82.49 Neigh | 0.073071 | 0.073071 | 0.073071 | 0.0 | 6.08 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 1.95 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.08 Other | | 0.1128 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 75 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 : 1237555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237555 -329.92282 -329.92282 308.12678 -57.350536 72.86554 908.86533 -329.92282 0 1237600 -329.92767 -329.92767 -32.258402 -18.336633 -17.904657 -60.533917 -329.92767 0 1237700 -329.92782 -329.92782 0.91752359 0.93022011 1.2581184 0.56423225 -329.92782 0 1237800 -329.92782 -329.92782 0.097830961 0.056165711 0.025065763 0.21226141 -329.92782 0 1237900 -329.92782 -329.92782 0.17733812 0.64246003 0.076877891 -0.18732357 -329.92782 0 1238000 -329.92782 -329.92782 0.03320918 -0.0071317289 0.039210128 0.06754914 -329.92782 0 1238100 -329.92782 -329.92782 -0.040844285 -0.026938274 -0.039092137 -0.056502442 -329.92782 0 1238137 -329.92782 -329.92782 -0.006472809 -0.0057232367 -0.0062860996 -0.0074090906 -329.92782 0 Loop time of 0.965687 on 1 procs for 582 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922815449 -329.927823575 -329.927823575 Force two-norm initial, final = 1.17333 1.44828e-05 Force max component initial, final = 1.12745 9.18981e-06 Final line search alpha, max atom move = 1 9.18981e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7528 | 0.7528 | 0.7528 | 0.0 | 77.95 Neigh | 0.069715 | 0.069715 | 0.069715 | 0.0 | 7.22 Comm | 0.027689 | 0.027689 | 0.027689 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.1147 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238137 -329.87238 -329.87238 264.81538 -51.085268 66.601353 778.93006 -329.87238 0 1238200 -329.87589 -329.87589 1.0269341 -2.0193471 0.22342363 4.8767258 -329.87589 0 1238300 -329.87599 -329.87599 -1.0585771 0.078611086 -1.1096505 -2.1446918 -329.87599 0 1238400 -329.87599 -329.87599 -1.2465917 -0.60688439 0.23262278 -3.3655136 -329.87599 0 1238500 -329.87599 -329.87599 -0.61529453 -0.59883805 -0.58141704 -0.66562849 -329.87599 0 1238600 -329.87599 -329.87599 -0.0048407965 -0.014836138 0.018215433 -0.017901684 -329.87599 0 1238683 -329.87599 -329.87599 0.018273757 0.028718729 0.014933902 0.011168639 -329.87599 0 Loop time of 0.78616 on 1 procs for 546 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.872375574 -329.875992036 -329.875992036 Force two-norm initial, final = 1.00536 4.25334e-05 Force max component initial, final = 0.966505 3.56466e-05 Final line search alpha, max atom move = 1 3.56466e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66431 | 0.66431 | 0.66431 | 0.0 | 84.50 Neigh | 0.054425 | 0.054425 | 0.054425 | 0.0 | 6.92 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 1.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.07 Other | | 0.05201 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238683 -329.83167 -329.83167 212.08264 -47.189277 54.468404 628.9688 -329.83167 0 1238700 -329.83376 -329.83376 -54.925147 -93.13074 -99.966005 28.321305 -329.83376 0 1238800 -329.834 -329.834 -1.1171825 -0.97494952 -0.42842844 -1.9481695 -329.834 0 1238900 -329.834 -329.834 -0.11932281 -0.057501014 -0.38165086 0.08118345 -329.834 0 1239000 -329.834 -329.834 0.087729336 0.098107811 0.097363358 0.06771684 -329.834 0 1239100 -329.834 -329.834 0.00080593844 -0.00075467797 0.0038549125 -0.00068241926 -329.834 0 1239200 -329.834 -329.834 1.3624202e-05 1.0264737e-05 6.7667989e-06 2.3841072e-05 -329.834 0 1239300 -329.834 -329.834 -2.8930668e-09 6.5831491e-09 -2.5719755e-08 1.0457405e-08 -329.834 0 1239305 -329.834 -329.834 1.8592687e-08 -3.4153124e-08 5.6945489e-08 3.2985696e-08 -329.834 0 Loop time of 0.57893 on 1 procs for 622 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.831669589 -329.83400109 -329.83400109 Force two-norm initial, final = 0.811837 9.42403e-11 Force max component initial, final = 0.780603 7.06858e-11 Final line search alpha, max atom move = 1 7.06858e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48115 | 0.48115 | 0.48115 | 0.0 | 83.11 Neigh | 0.034354 | 0.034354 | 0.034354 | 0.0 | 5.93 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 3.45 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.04271 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 93 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239305 -329.80083 -329.80083 161.22953 -28.462944 40.544727 471.60681 -329.80083 0 1239400 -329.80213 -329.80213 -6.5831814 -3.4731405 -10.172535 -6.1038681 -329.80213 0 1239500 -329.80213 -329.80213 0.32318448 0.4647919 1.0781793 -0.57341772 -329.80213 0 1239600 -329.80213 -329.80213 0.40498888 0.47079487 0.053797117 0.69037465 -329.80213 0 1239700 -329.80213 -329.80213 -0.022340183 -0.073653849 0.016925384 -0.010292084 -329.80213 0 1239800 -329.80213 -329.80213 -0.019122564 -0.049343632 0.0047226846 -0.012746744 -329.80213 0 1239900 -329.80213 -329.80213 -0.0021532655 -0.0021884479 -0.0019883201 -0.0022830284 -329.80213 0 1240000 -329.80213 -329.80213 -0.00033065036 0.00060148003 -0.00092280916 -0.00067062194 -329.80213 0 1240021 -329.80213 -329.80213 -0.0011835277 -0.0011094781 -0.0013956989 -0.0010454062 -329.80213 0 Loop time of 0.579173 on 1 procs for 716 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.800829834 -329.802134819 -329.802134819 Force two-norm initial, final = 0.607825 2.63686e-06 Force max component initial, final = 0.585409 1.73272e-06 Final line search alpha, max atom move = 1 1.73272e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 82.27 Neigh | 0.034773 | 0.034773 | 0.034773 | 0.0 | 6.00 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 2.99 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.12 Other | | 0.04978 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 70 Dangerous builds = 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 : 1240021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240021 -329.78042 -329.78042 112.61973 0.383938 26.680228 310.79502 -329.78042 0 1240100 -329.78099 -329.78099 2.9291827 -2.5755626 7.6555027 3.7076081 -329.78099 0 1240200 -329.78099 -329.78099 0.54934574 0.52892556 -0.20077308 1.3198847 -329.78099 0 1240300 -329.78099 -329.78099 -0.16042252 -0.26542112 0.13397613 -0.34982257 -329.78099 0 1240400 -329.78099 -329.78099 0.0039519661 0.0013934406 0.00090428669 0.0095581711 -329.78099 0 1240500 -329.78099 -329.78099 4.8745812e-05 6.0176695e-05 4.8504703e-05 3.7556037e-05 -329.78099 0 1240542 -329.78099 -329.78099 2.6434554e-07 7.183688e-08 2.4199705e-07 4.7920271e-07 -329.78099 0 Loop time of 0.39608 on 1 procs for 521 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 = -329.780422341 -329.780992747 -329.780992747 Force two-norm initial, final = 0.399775 1.30503e-09 Force max component initial, final = 0.385846 5.94908e-10 Final line search alpha, max atom move = 1 5.94908e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33184 | 0.33184 | 0.33184 | 0.0 | 83.78 Neigh | 0.014773 | 0.014773 | 0.014773 | 0.0 | 3.73 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.12 Other | | 0.03676 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1240542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240542 -329.77119 -329.77119 55.828107 11.784024 12.724861 142.97544 -329.77119 0 1240600 -329.77131 -329.77131 23.407886 26.261059 27.63201 16.330588 -329.77131 0 1240700 -329.77132 -329.77132 0.33109243 0.30993347 0.32209428 0.36124955 -329.77132 0 1240800 -329.77132 -329.77132 0.028250573 0.009093843 0.049260757 0.026397119 -329.77132 0 1240900 -329.77132 -329.77132 3.1777031e-06 7.7700303e-05 8.0907005e-05 -0.0001490742 -329.77132 0 1241000 -329.77132 -329.77132 -4.6128861e-07 9.7090655e-07 1.19801e-06 -3.5527824e-06 -329.77132 0 1241062 -329.77132 -329.77132 -1.499746e-08 1.7603064e-08 -2.3722039e-08 -3.8873405e-08 -329.77132 0 Loop time of 0.628739 on 1 procs for 520 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 = -329.771187196 -329.771316279 -329.771316279 Force two-norm initial, final = 0.184762 6.08702e-11 Force max component initial, final = 0.177519 4.82652e-11 Final line search alpha, max atom move = 1 4.82652e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5487 | 0.5487 | 0.5487 | 0.0 | 87.27 Neigh | 0.01058 | 0.01058 | 0.01058 | 0.0 | 1.68 Comm | 0.030659 | 0.030659 | 0.030659 | 0.0 | 4.88 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.08 Other | | 0.03822 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1241062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241062 -329.77345 -329.77345 -11.295862 -2.5137855 -1.5761939 -29.797607 -329.77345 0 1241100 -329.77347 -329.77347 -0.47380541 -0.48807774 -0.44970143 -0.48363707 -329.77347 0 1241200 -329.77347 -329.77347 0.34326687 0.44883176 -0.042394127 0.62336298 -329.77347 0 1241300 -329.77347 -329.77347 -0.027105388 -0.058264416 0.23465644 -0.25770819 -329.77347 0 1241400 -329.77347 -329.77347 0.020587033 0.073516765 0.21847785 -0.23023351 -329.77347 0 1241500 -329.77347 -329.77347 -0.034379542 -0.031185153 0.010321466 -0.082274938 -329.77347 0 1241589 -329.77347 -329.77347 -0.0039793277 -0.0081441053 -0.003521075 -0.00027280275 -329.77347 0 Loop time of 0.397279 on 1 procs for 527 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.773449001 -329.773470749 -329.773470749 Force two-norm initial, final = 0.0420679 1.13452e-05 Force max component initial, final = 0.0369987 1.01122e-05 Final line search alpha, max atom move = 1 1.01122e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34351 | 0.34351 | 0.34351 | 0.0 | 86.47 Neigh | 0.0032873 | 0.0032873 | 0.0032873 | 0.0 | 0.83 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 2.95 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.13 Other | | 0.03818 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1241589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241589 -329.787 -329.787 -73.025471 -9.034914 -15.349816 -194.69168 -329.787 0 1241600 -329.78723 -329.78723 -6.297121 -14.684538 19.613208 -23.820032 -329.78723 0 1241700 -329.78726 -329.78726 3.9318775 6.9319761 4.4278449 0.43581164 -329.78726 0 1241800 -329.78726 -329.78726 2.3280129 0.81769193 2.8183598 3.347987 -329.78726 0 1241900 -329.78726 -329.78726 1.1944735 0.32217856 1.5625316 1.6987102 -329.78726 0 1242000 -329.78726 -329.78726 0.032901276 -0.015846451 0.11885317 -0.0043028879 -329.78726 0 1242100 -329.78726 -329.78726 0.048067879 0.1249932 0.081121573 -0.061911135 -329.78726 0 1242200 -329.78726 -329.78726 0.017460133 0.075207976 -0.047923098 0.02509552 -329.78726 0 1242240 -329.78726 -329.78726 0.0061567622 0.0032621195 -0.00062558928 0.015833756 -329.78726 0 Loop time of 0.467436 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787000579 -329.787260666 -329.787260666 Force two-norm initial, final = 0.251795 2.3518e-05 Force max component initial, final = 0.24174 1.96602e-05 Final line search alpha, max atom move = 1 1.96602e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40021 | 0.40021 | 0.40021 | 0.0 | 85.62 Neigh | 0.0088472 | 0.0088472 | 0.0088472 | 0.0 | 1.89 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 3.00 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04369 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1242240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242240 -329.81121 -329.81121 -121.06292 10.413527 -28.246586 -345.35571 -329.81121 0 1242300 -329.81199 -329.81199 1.4047804 0.66451033 0.29448223 3.2553486 -329.81199 0 1242400 -329.812 -329.812 0.50631559 1.0032213 0.059215564 0.45650992 -329.812 0 1242500 -329.812 -329.812 0.24175936 0.49634958 0.016917305 0.21201119 -329.812 0 1242600 -329.812 -329.812 -0.40004267 -0.27034513 -0.35000859 -0.57977429 -329.812 0 1242700 -329.812 -329.812 -0.011605644 -0.0014556975 -0.0077052609 -0.025655973 -329.812 0 1242800 -329.812 -329.812 -0.00015990969 0.00068552507 0.00022618919 -0.0013914433 -329.812 0 1242900 -329.812 -329.812 -0.00029930228 -0.00028207001 -0.00028684508 -0.00032899175 -329.812 0 1243000 -329.812 -329.812 -6.1626612e-09 -2.5773947e-08 5.6302046e-08 -4.9016082e-08 -329.812 0 1243070 -329.812 -329.812 -7.9101985e-10 -1.1126295e-08 7.1822159e-09 1.5710193e-09 -329.812 0 Loop time of 0.911997 on 1 procs for 830 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.811210538 -329.811996904 -329.811996904 Force two-norm initial, final = 0.44546 3.0208e-11 Force max component initial, final = 0.428784 1.38122e-11 Final line search alpha, max atom move = 1 1.38122e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74647 | 0.74647 | 0.74647 | 0.0 | 81.85 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 2.59 Comm | 0.04889 | 0.04889 | 0.04889 | 0.0 | 5.36 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.09203 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243070 -329.84535 -329.84535 -165.46641 32.887974 -40.87644 -488.41075 -329.84535 0 1243100 -329.84685 -329.84685 -15.287337 -16.061804 -64.144057 34.34385 -329.84685 0 1243200 -329.84692 -329.84692 1.8960736 0.16223268 1.8525118 3.6734762 -329.84692 0 1243300 -329.84692 -329.84692 1.2477692 -0.14752103 1.6011233 2.2897052 -329.84692 0 1243400 -329.84692 -329.84692 1.1470621 1.2836705 0.31030127 1.8472145 -329.84692 0 1243500 -329.84693 -329.84693 2.5163368 3.8682794 0.65452398 3.0262072 -329.84693 0 1243600 -329.84693 -329.84693 -0.050284652 -0.04132439 -0.058666157 -0.050863408 -329.84693 0 1243700 -329.84693 -329.84693 1.890815e-05 0.00011805754 -0.00047601124 0.00041467815 -329.84693 0 1243800 -329.84693 -329.84693 7.0003722e-06 -3.7585412e-05 -2.8624852e-05 8.7211381e-05 -329.84693 0 1243900 -329.84693 -329.84693 8.3528094e-09 1.3713533e-08 3.1190379e-09 8.225857e-09 -329.84693 0 1244000 -329.84693 -329.84693 2.3080085e-09 -3.3874586e-10 6.5600006e-09 7.0277076e-10 -329.84693 0 1244005 -329.84693 -329.84693 -1.3216759e-09 -1.6165337e-09 -2.0383617e-09 -3.1013224e-10 -329.84693 0 Loop time of 0.971255 on 1 procs for 935 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.845351177 -329.846929315 -329.846929315 Force two-norm initial, final = 0.630592 5.97754e-12 Force max component initial, final = 0.606331 2.53014e-12 Final line search alpha, max atom move = 1 2.53014e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82058 | 0.82058 | 0.82058 | 0.0 | 84.49 Neigh | 0.021373 | 0.021373 | 0.021373 | 0.0 | 2.20 Comm | 0.020769 | 0.020769 | 0.020769 | 0.0 | 2.14 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.09 Other | | 0.1075 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1244005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244005 -329.88914 -329.88914 -214.71151 37.920865 -52.924526 -629.13087 -329.88914 0 1244100 -329.89178 -329.89178 -4.7499441 -11.726317 4.0893852 -6.612901 -329.89178 0 1244200 -329.8918 -329.8918 -1.0979875 -1.1521282 -0.91037166 -1.2314625 -329.8918 0 1244300 -329.8918 -329.8918 -0.53265373 -0.57991741 -0.72695141 -0.29109238 -329.8918 0 1244400 -329.8918 -329.8918 0.010548443 0.025459484 0.02145729 -0.015271446 -329.8918 0 1244500 -329.8918 -329.8918 0.046663577 0.038818418 0.068500866 0.032671448 -329.8918 0 1244597 -329.8918 -329.8918 -0.0090512045 -0.022617003 0.0045097143 -0.0090463245 -329.8918 0 Loop time of 0.786453 on 1 procs for 592 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.889143341 -329.891797273 -329.891797273 Force two-norm initial, final = 0.811458 3.13993e-05 Force max component initial, final = 0.78091 2.80654e-05 Final line search alpha, max atom move = 1 2.80654e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62687 | 0.62687 | 0.62687 | 0.0 | 79.71 Neigh | 0.055005 | 0.055005 | 0.055005 | 0.0 | 6.99 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 2.02 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.08801 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244597 -329.94274 -329.94274 -263.33904 33.392952 -61.868646 -761.54143 -329.94274 0 1244600 -329.94327 -329.94327 282.39907 44.985902 172.17843 630.0329 -329.94327 0 1244700 -329.94667 -329.94667 -2.9820162 -6.4515143 7.4370886 -9.9316231 -329.94667 0 1244800 -329.9467 -329.9467 0.33004089 0.24612226 0.62388056 0.12011984 -329.9467 0 1244900 -329.9467 -329.9467 1.8332245 1.2303707 4.0500307 0.21927225 -329.9467 0 1245000 -329.9467 -329.9467 -0.34757095 -0.49111798 -0.42623841 -0.12535645 -329.9467 0 1245100 -329.9467 -329.9467 -0.040268606 -0.062616967 -0.083502317 0.025313466 -329.9467 0 1245200 -329.9467 -329.9467 -0.043879073 -0.040987632 -0.065511255 -0.025138333 -329.9467 0 1245300 -329.9467 -329.9467 -0.0088964399 0.013404696 -0.011176511 -0.028917505 -329.9467 0 1245400 -329.9467 -329.9467 4.9252459e-06 4.0624423e-05 6.2466332e-05 -8.8315018e-05 -329.9467 0 1245406 -329.9467 -329.9467 5.5328183e-06 2.3253629e-05 -1.5291285e-05 8.636111e-06 -329.9467 0 Loop time of 0.809661 on 1 procs for 809 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 = -329.942737971 -329.946699808 -329.946699808 Force two-norm initial, final = 0.980785 3.15656e-07 Force max component initial, final = 0.945081 1.00056e-07 Final line search alpha, max atom move = 1 1.00056e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67401 | 0.67401 | 0.67401 | 0.0 | 83.25 Neigh | 0.046172 | 0.046172 | 0.046172 | 0.0 | 5.70 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.10 Other | | 0.06578 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245406 -330.00586 -330.00586 -297.85843 39.281637 -64.112726 -868.7442 -330.00586 0 1245500 -330.0111 -330.0111 -9.3930835 12.725621 -33.103417 -7.8014549 -330.0111 0 1245600 -330.01115 -330.01115 0.093465199 -0.2847088 -0.23299499 0.79809939 -330.01115 0 1245700 -330.01115 -330.01115 -0.060130082 -0.061528198 -0.061673152 -0.057188895 -330.01115 0 1245800 -330.01115 -330.01115 -0.00038320273 0.00077449283 -0.0023297002 0.00040559917 -330.01115 0 1245866 -330.01115 -330.01115 -0.0010555276 -0.0012917933 -0.00094132985 -0.00093345977 -330.01115 0 Loop time of 0.489632 on 1 procs for 460 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005856997 -330.011151046 -330.011151046 Force two-norm initial, final = 1.11824 3.24222e-06 Force max component initial, final = 1.07786 1.60206e-06 Final line search alpha, max atom move = 1 1.60206e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3879 | 0.3879 | 0.3879 | 0.0 | 79.22 Neigh | 0.047365 | 0.047365 | 0.047365 | 0.0 | 9.67 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 3.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.10 Other | | 0.0391 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245866 -330.07667 -330.07667 -312.72823 55.293551 -60.401191 -933.07705 -330.07667 0 1245900 -330.0828 -330.0828 16.832128 25.458574 -7.0429516 32.080762 -330.0828 0 1246000 -330.08302 -330.08302 -0.4062436 -0.15343043 -0.84803142 -0.21726894 -330.08302 0 1246100 -330.08303 -330.08303 -1.1639133 -0.77976393 -1.3258819 -1.3860941 -330.08303 0 1246200 -330.08303 -330.08303 -0.2255662 -0.58050262 -0.078561648 -0.017634324 -330.08303 0 1246300 -330.08303 -330.08303 -0.080643361 -0.13414167 0.19085649 -0.2986449 -330.08303 0 1246400 -330.08303 -330.08303 -0.0017896167 0.0019421034 -0.0075449855 0.00023403194 -330.08303 0 1246500 -330.08303 -330.08303 0.00019033113 0.0042528506 0.0089512025 -0.01263306 -330.08303 0 1246600 -330.08303 -330.08303 0.00014158632 0.00011938702 0.00018428423 0.00012108771 -330.08303 0 1246700 -330.08303 -330.08303 4.6053329e-07 1.416933e-06 -7.3090174e-07 6.9556863e-07 -330.08303 0 1246784 -330.08303 -330.08303 1.4594011e-09 2.1747738e-09 6.4613862e-11 2.1388156e-09 -330.08303 0 Loop time of 0.907589 on 1 procs for 918 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.076668315 -330.083030129 -330.083030129 Force two-norm initial, final = 1.20197 7.83111e-12 Force max component initial, final = 1.15737 2.69623e-12 Final line search alpha, max atom move = 1 2.69623e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76604 | 0.76604 | 0.76604 | 0.0 | 84.40 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 3.51 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 2.61 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.10 Other | | 0.08479 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246784 -330.15134 -330.15134 -312.63095 62.949107 -55.361497 -945.48047 -330.15134 0 1246800 -330.15753 -330.15753 42.747079 27.434691 48.165793 52.640753 -330.15753 0 1246900 -330.15825 -330.15825 0.0096124088 -10.040431 -18.255289 28.324557 -330.15825 0 1247000 -330.15827 -330.15827 -1.3025235 0.85597239 -0.096479372 -4.6670635 -330.15827 0 1247100 -330.15827 -330.15827 -0.62702575 -0.047940378 -1.1953635 -0.63777336 -330.15827 0 1247200 -330.15827 -330.15827 0.2393755 0.31613836 0.30276855 0.099219589 -330.15827 0 1247300 -330.15827 -330.15827 0.17454146 0.059956242 0.055818583 0.40784955 -330.15827 0 1247400 -330.15827 -330.15827 0.0093941608 0.0089230455 0.014502895 0.0047565418 -330.15827 0 1247500 -330.15827 -330.15827 -0.069542567 -0.032439423 -0.092442477 -0.0837458 -330.15827 0 1247600 -330.15827 -330.15827 9.608568e-07 -2.5887686e-06 5.1040653e-06 3.6727371e-07 -330.15827 0 1247700 -330.15827 -330.15827 8.8579999e-09 1.004564e-08 3.6632706e-08 -2.0104346e-08 -330.15827 0 1247800 -330.15827 -330.15827 2.7835072e-09 -3.7615513e-09 7.4240708e-09 4.688002e-09 -330.15827 0 1247811 -330.15827 -330.15827 4.4838887e-09 -3.7506703e-09 1.6126672e-08 1.0756645e-09 -330.15827 0 Loop time of 1.08844 on 1 procs for 1027 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151336366 -330.15826967 -330.15826967 Force two-norm initial, final = 1.21983 2.09998e-11 Force max component initial, final = 1.17243 1.99927e-11 Final line search alpha, max atom move = 1 1.99927e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88878 | 0.88878 | 0.88878 | 0.0 | 81.66 Neigh | 0.046531 | 0.046531 | 0.046531 | 0.0 | 4.28 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 2.50 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.09 Other | | 0.1247 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247811 -330.22429 -330.22429 -301.62305 49.837779 -51.402345 -903.30459 -330.22429 0 1247900 -330.23108 -330.23108 5.4691109 6.8132946 7.5228226 2.0712156 -330.23108 0 1248000 -330.23112 -330.23112 -3.5477376 -4.0949251 -4.2205815 -2.3277061 -330.23112 0 1248100 -330.23112 -330.23112 -0.23203588 -1.6795681 0.72823295 0.25522755 -330.23112 0 1248200 -330.23112 -330.23112 0.072976862 -0.011934365 0.14329133 0.087573619 -330.23112 0 1248300 -330.23112 -330.23112 -0.00027369122 -0.0014866502 0.00081577684 -0.00015020032 -330.23112 0 1248308 -330.23112 -330.23112 0.0007670709 0.00015839731 0.0013780891 0.00076472631 -330.23112 0 Loop time of 0.620228 on 1 procs for 497 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 = -330.224290722 -330.231120862 -330.231120862 Force two-norm initial, final = 1.16673 1.9776e-06 Force max component initial, final = 1.11983 1.70803e-06 Final line search alpha, max atom move = 1 1.70803e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4398 | 0.4398 | 0.4398 | 0.0 | 70.91 Neigh | 0.056594 | 0.056594 | 0.056594 | 0.0 | 9.12 Comm | 0.043513 | 0.043513 | 0.043513 | 0.0 | 7.02 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.07966 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 91 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 : 1248308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248308 -330.2887 -330.2887 -276.25515 16.474269 -47.3141 -797.92563 -330.2887 0 1248400 -330.2945 -330.2945 -2.6588807 -2.4627901 -3.3730883 -2.1407638 -330.2945 0 1248500 -330.29455 -330.29455 -0.81697588 -1.0600062 -1.1780464 -0.21287497 -330.29455 0 1248600 -330.29455 -330.29455 -0.33801776 0.057692469 -0.93547609 -0.13626967 -330.29455 0 1248700 -330.29455 -330.29455 -0.030933979 -0.031546044 -0.034336637 -0.026919256 -330.29455 0 1248725 -330.29455 -330.29455 0.012636168 0.048352558 0.015486655 -0.02593071 -330.29455 0 Loop time of 0.499361 on 1 procs for 417 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.288701267 -330.294549537 -330.294549537 Force two-norm initial, final = 1.03134 0.000101333 Force max component initial, final = 0.988937 5.98984e-05 Final line search alpha, max atom move = 1 5.98984e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40148 | 0.40148 | 0.40148 | 0.0 | 80.40 Neigh | 0.038131 | 0.038131 | 0.038131 | 0.0 | 7.64 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 5.02 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.03419 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248725 -330.33709 -330.33709 -221.97032 -24.05603 -38.251805 -603.60313 -330.33709 0 1248800 -330.34081 -330.34081 -15.762728 -12.411908 -30.668457 -4.2078202 -330.34081 0 1248900 -330.3409 -330.3409 10.695831 8.3222912 8.1574884 15.607714 -330.3409 0 1249000 -330.3409 -330.3409 -0.77340935 -0.93102053 -0.097605181 -1.2916023 -330.3409 0 1249100 -330.3409 -330.3409 0.053990862 -0.026035105 0.084651339 0.10335635 -330.3409 0 1249200 -330.3409 -330.3409 0.13028873 0.33664335 -0.045431356 0.099654213 -330.3409 0 1249300 -330.3409 -330.3409 0.078852788 -0.025498401 0.19998201 0.062074753 -330.3409 0 1249400 -330.3409 -330.3409 0.066496307 0.11813743 0.05518078 0.026170711 -330.3409 0 1249467 -330.3409 -330.3409 -0.00031566565 -0.00053459667 -0.0022962995 0.0018838992 -330.3409 0 Loop time of 0.672296 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337090214 -330.340899498 -330.340899498 Force two-norm initial, final = 0.782273 8.42955e-06 Force max component initial, final = 0.747918 2.84473e-06 Final line search alpha, max atom move = 1 2.84473e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53158 | 0.53158 | 0.53158 | 0.0 | 79.07 Neigh | 0.05552 | 0.05552 | 0.05552 | 0.0 | 8.26 Comm | 0.022086 | 0.022086 | 0.022086 | 0.0 | 3.29 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.12 Other | | 0.06218 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249467 -330.36275 -330.36275 -118.81385 -47.844585 -16.839067 -291.75791 -330.36275 0 1249500 -330.3638 -330.3638 -2.9563553 -7.3850888 -5.0348223 3.5508452 -330.3638 0 1249600 -330.36387 -330.36387 -0.8776545 -2.9264654 0.41240003 -0.11889808 -330.36387 0 1249700 -330.36388 -330.36388 -1.5744401 -1.8011191 -0.61414873 -2.3080526 -330.36388 0 1249800 -330.36388 -330.36388 -0.59893606 -0.30709334 -1.214779 -0.27493581 -330.36388 0 1249900 -330.36388 -330.36388 -0.0097872061 -0.17585659 0.21528166 -0.068786679 -330.36388 0 1250000 -330.36388 -330.36388 0.07015738 -0.037927476 0.21221399 0.036185623 -330.36388 0 1250100 -330.36388 -330.36388 0.058835093 0.0061127016 0.20722891 -0.036836335 -330.36388 0 1250200 -330.36388 -330.36388 -0.0090908116 0.037705266 -0.06376413 -0.001213571 -330.36388 0 1250300 -330.36388 -330.36388 -1.4093919e-05 3.690747e-05 -4.3626304e-05 -3.5562923e-05 -330.36388 0 1250385 -330.36388 -330.36388 2.6272214e-07 -3.270393e-08 1.6512384e-06 -8.303681e-07 -330.36388 0 Loop time of 0.914861 on 1 procs for 918 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 = -330.362747468 -330.363877827 -330.363877827 Force two-norm initial, final = 0.384977 2.72301e-09 Force max component initial, final = 0.361438 2.04531e-09 Final line search alpha, max atom move = 1 2.04531e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78413 | 0.78413 | 0.78413 | 0.0 | 85.71 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.11 Comm | 0.022505 | 0.022505 | 0.022505 | 0.0 | 2.46 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.10 Other | | 0.08776 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 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 : 1250385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250385 -330.36098 -330.36098 61.775337 -30.507733 31.865813 183.96793 -330.36098 0 1250400 -330.36137 -330.36137 -26.763992 -13.773156 -48.414176 -18.104642 -330.36137 0 1250500 -330.36143 -330.36143 -2.0439475 0.72339101 -1.3239967 -5.5312368 -330.36143 0 1250600 -330.36144 -330.36144 0.38269623 1.1270542 -1.2956824 1.316717 -330.36144 0 1250700 -330.36144 -330.36144 0.10124807 -0.1275246 0.19380867 0.23746014 -330.36144 0 1250800 -330.36144 -330.36144 -0.56561994 -0.42222174 -0.97269418 -0.3019439 -330.36144 0 1250900 -330.36144 -330.36144 -0.08611244 -0.15518507 -0.00025305622 -0.1028992 -330.36144 0 1251000 -330.36144 -330.36144 -0.0088537364 0.0090644291 -0.013313479 -0.022312159 -330.36144 0 1251067 -330.36144 -330.36144 0.013895665 0.0243053 0.03495404 -0.017572345 -330.36144 0 Loop time of 0.647091 on 1 procs for 682 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 = -330.360982408 -330.361436451 -330.361436451 Force two-norm initial, final = 0.248495 5.91068e-05 Force max component initial, final = 0.227877 4.32976e-05 Final line search alpha, max atom move = 1 4.32976e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 86.83 Neigh | 0.015634 | 0.015634 | 0.015634 | 0.0 | 2.42 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 2.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.11 Other | | 0.05216 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 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 : 1251067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251067 -330.33241 -330.33241 210.42986 -35.801213 82.945636 584.14515 -330.33241 0 1251100 -330.33494 -330.33494 0.053853346 16.959817 -8.5166669 -8.2815901 -330.33494 0 1251200 -330.33507 -330.33507 1.9393228 3.9892247 0.96504787 0.86369581 -330.33507 0 1251300 -330.33507 -330.33507 0.035023403 -0.69523692 0.29630298 0.50400415 -330.33507 0 1251394 -330.33507 -330.33507 0.011348838 0.032809647 0.0028238625 -0.0015869954 -330.33507 0 Loop time of 0.301438 on 1 procs for 327 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.332409447 -330.335067367 -330.335067367 Force two-norm initial, final = 0.761872 4.13572e-05 Force max component initial, final = 0.723602 4.0657e-05 Final line search alpha, max atom move = 1 4.0657e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23076 | 0.23076 | 0.23076 | 0.0 | 76.55 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 10.91 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 3.59 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.11 Other | | 0.0266 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 82 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251394 -330.28576 -330.28576 276.38023 -68.913857 112.34308 785.71148 -330.28576 0 1251400 -330.28889 -330.28889 55.280577 119.23976 -63.487089 110.08906 -330.28889 0 1251500 -330.29025 -330.29025 0.60388674 1.3387942 3.3709768 -2.8981108 -330.29025 0 1251600 -330.29026 -330.29026 -0.058734177 0.019352343 -0.16516181 -0.030393059 -330.29026 0 1251700 -330.29026 -330.29026 -0.27993547 0.044639649 -0.59733928 -0.28710679 -330.29026 0 1251800 -330.29026 -330.29026 0.0013175604 -0.0048355996 0.00064820051 0.0081400804 -330.29026 0 1251900 -330.29026 -330.29026 5.5716123e-05 6.2205819e-05 7.3935018e-05 3.1007534e-05 -330.29026 0 1252000 -330.29026 -330.29026 1.1302576e-07 1.2163659e-07 1.118987e-07 1.05542e-07 -330.29026 0 1252100 -330.29026 -330.29026 4.5974741e-09 6.8444966e-09 1.6059927e-10 6.7873265e-09 -330.29026 0 1252102 -330.29026 -330.29026 7.7929935e-10 8.1579163e-10 1.4149758e-09 1.0713057e-10 -330.29026 0 Loop time of 0.644404 on 1 procs for 708 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285760735 -330.29026371 -330.29026371 Force two-norm initial, final = 1.0267 3.17847e-12 Force max component initial, final = 0.973436 1.75326e-12 Final line search alpha, max atom move = 1 1.75326e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52671 | 0.52671 | 0.52671 | 0.0 | 81.74 Neigh | 0.037012 | 0.037012 | 0.037012 | 0.0 | 5.74 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 3.12 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.05966 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252102 -330.22882 -330.22882 299.92559 -97.854502 125.82455 871.80671 -330.22882 0 1252200 -330.23411 -330.23411 7.0020919 11.90406 10.579749 -1.4775332 -330.23411 0 1252300 -330.23414 -330.23414 0.0053952334 0.11779603 0.051005581 -0.15261591 -330.23414 0 1252400 -330.23414 -330.23414 0.078723725 0.073730422 0.009033864 0.15340689 -330.23414 0 1252500 -330.23414 -330.23414 0.11956448 0.18058743 0.073058521 0.10504749 -330.23414 0 1252600 -330.23414 -330.23414 0.00033224504 -0.0010094431 0.002435827 -0.00042964872 -330.23414 0 1252690 -330.23414 -330.23414 0.00029282515 0.00041234374 0.00025548051 0.00021065121 -330.23414 0 Loop time of 0.519934 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 = -330.228816022 -330.23414372 -330.23414372 Force two-norm initial, final = 1.14171 6.56095e-07 Force max component initial, final = 1.0803 5.11203e-07 Final line search alpha, max atom move = 1 5.11203e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42344 | 0.42344 | 0.42344 | 0.0 | 81.44 Neigh | 0.030055 | 0.030055 | 0.030055 | 0.0 | 5.78 Comm | 0.016539 | 0.016539 | 0.016539 | 0.0 | 3.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.12 Other | | 0.04919 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252690 -330.16794 -330.16794 299.9591 -110.94172 128.00849 882.81051 -330.16794 0 1252700 -330.17257 -330.17257 162.95576 -83.467366 245.95434 326.38031 -330.17257 0 1252800 -330.17322 -330.17322 -2.3791324 1.7351854 -3.1124391 -5.7601435 -330.17322 0 1252900 -330.17323 -330.17323 -0.40520497 -0.033523274 -0.42056632 -0.76152532 -330.17323 0 1253000 -330.17323 -330.17323 -0.30058682 -0.45863095 -0.68538469 0.24225518 -330.17323 0 1253100 -330.17323 -330.17323 0.083051721 0.12582516 0.067519695 0.055810309 -330.17323 0 1253200 -330.17323 -330.17323 -0.016389355 -0.025489014 0.028405996 -0.052085046 -330.17323 0 1253274 -330.17323 -330.17323 0.0011884925 -0.00033987815 -0.004200493 0.0081058486 -330.17323 0 Loop time of 0.572421 on 1 procs for 584 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167942275 -330.173232849 -330.173232849 Force two-norm initial, final = 1.15728 1.21612e-05 Force max component initial, final = 1.09416 1.00446e-05 Final line search alpha, max atom move = 1 1.00446e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47145 | 0.47145 | 0.47145 | 0.0 | 82.36 Neigh | 0.033498 | 0.033498 | 0.033498 | 0.0 | 5.85 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 2.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.11 Other | | 0.04995 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253274 -330.10824 -330.10824 286.92213 -103.54341 123.17927 841.13053 -330.10824 0 1253300 -330.11266 -330.11266 5.9473813 6.4274499 19.648465 -8.2337714 -330.11266 0 1253400 -330.11291 -330.11291 -0.49297958 -0.68040655 0.18887924 -0.98741143 -330.11291 0 1253500 -330.11292 -330.11292 0.7236677 0.5745496 2.1133097 -0.51685617 -330.11292 0 1253600 -330.11292 -330.11292 0.13347251 0.33533505 0.05956422 0.0055182456 -330.11292 0 1253700 -330.11292 -330.11292 -0.096398975 -0.039667658 0.053881971 -0.30341124 -330.11292 0 1253800 -330.11292 -330.11292 -0.0022645365 -0.0018909117 -0.0033936492 -0.0015090486 -330.11292 0 1253892 -330.11292 -330.11292 6.8418761e-05 0.00010810061 8.7489644e-05 9.6660262e-06 -330.11292 0 Loop time of 1.00553 on 1 procs for 618 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.108241181 -330.112919021 -330.112919021 Force two-norm initial, final = 1.10179 1.74307e-07 Force max component initial, final = 1.04272 1.34065e-07 Final line search alpha, max atom move = 1 1.34065e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82952 | 0.82952 | 0.82952 | 0.0 | 82.50 Neigh | 0.035397 | 0.035397 | 0.035397 | 0.0 | 3.52 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.91 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.07 Other | | 0.1106 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253892 -330.05367 -330.05367 264.59093 -79.967303 113.4352 760.30489 -330.05367 0 1253900 -330.05634 -330.05634 188.30363 61.397102 283.87527 219.63853 -330.05634 0 1254000 -330.05741 -330.05741 3.856972 4.579457 15.339274 -8.3478148 -330.05741 0 1254100 -330.05742 -330.05742 0.12976197 0.34780822 0.57120274 -0.52972505 -330.05742 0 1254200 -330.05742 -330.05742 0.0020795808 -0.21267451 -0.28653556 0.50544881 -330.05742 0 1254300 -330.05742 -330.05742 0.14799017 -0.55388954 0.16736934 0.8304907 -330.05742 0 1254400 -330.05742 -330.05742 -0.0055461523 -0.0059129256 -0.0051010089 -0.0056245223 -330.05742 0 1254500 -330.05742 -330.05742 -3.9873648e-06 -2.9357223e-05 -7.6229648e-05 9.3624776e-05 -330.05742 0 1254600 -330.05742 -330.05742 -8.724021e-09 1.9587906e-06 -2.8331219e-06 8.481592e-07 -330.05742 0 1254699 -330.05742 -330.05742 -2.2681743e-09 -9.3538581e-09 8.895866e-10 1.6597487e-09 -330.05742 0 Loop time of 0.885443 on 1 procs for 807 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.053670794 -330.057417208 -330.057417208 Force two-norm initial, final = 0.993769 3.21348e-11 Force max component initial, final = 0.942721 1.16737e-11 Final line search alpha, max atom move = 1 1.16737e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69778 | 0.69778 | 0.69778 | 0.0 | 78.81 Neigh | 0.074775 | 0.074775 | 0.074775 | 0.0 | 8.44 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 2.47 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.08997 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254699 -330.00698 -330.00698 230.33855 -55.583211 97.770482 648.82838 -330.00698 0 1254700 -330.00715 -330.00715 -222.39844 -343.1416 -261.81131 -62.242405 -330.00715 0 1254800 -330.00964 -330.00964 -8.4460965 -19.487153 7.1501092 -13.001246 -330.00964 0 1254900 -330.00966 -330.00966 1.035506 1.0580076 0.8913057 1.1572048 -330.00966 0 1255000 -330.00966 -330.00966 -0.23302618 -0.17172965 -0.37051174 -0.15683713 -330.00966 0 1255100 -330.00966 -330.00966 -0.054625208 -0.030704769 -0.087362737 -0.045808116 -330.00966 0 1255200 -330.00966 -330.00966 -0.00036732004 0.00022680068 3.0789345e-05 -0.0013595501 -330.00966 0 1255300 -330.00966 -330.00966 -1.915692e-08 1.7968523e-08 -4.5645268e-08 -2.9794016e-08 -330.00966 0 1255362 -330.00966 -330.00966 8.8046339e-09 4.4894582e-09 3.6167075e-08 -1.4242631e-08 -330.00966 0 Loop time of 0.568191 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.006975314 -330.009664053 -330.009664053 Force two-norm initial, final = 0.846208 6.29263e-11 Force max component initial, final = 0.80466 4.48606e-11 Final line search alpha, max atom move = 1 4.48606e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46775 | 0.46775 | 0.46775 | 0.0 | 82.32 Neigh | 0.02734 | 0.02734 | 0.02734 | 0.0 | 4.81 Comm | 0.018021 | 0.018021 | 0.018021 | 0.0 | 3.17 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.13 Other | | 0.05423 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255362 -329.96963 -329.96963 185.16865 -36.761525 76.323302 515.94417 -329.96963 0 1255400 -329.97123 -329.97123 12.382476 7.1038808 -45.662564 75.706112 -329.97123 0 1255500 -329.97131 -329.97131 -0.10314066 1.1662587 1.1654748 -2.6411554 -329.97131 0 1255600 -329.97131 -329.97131 0.40190165 0.86791635 0.31100481 0.026783798 -329.97131 0 1255700 -329.97131 -329.97131 0.40557551 0.36008224 -0.31624367 1.172888 -329.97131 0 1255800 -329.97131 -329.97131 0.0048340172 0.005742863 -0.018952247 0.027711436 -329.97131 0 1255900 -329.97131 -329.97131 -0.0008868169 0.0011609845 -0.0015630521 -0.0022583831 -329.97131 0 1255903 -329.97131 -329.97131 -0.00017180958 -0.00017133857 4.8593371e-05 -0.00039268356 -329.97131 0 Loop time of 0.458944 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969626508 -329.97130763 -329.97130763 Force two-norm initial, final = 0.671413 6.73036e-07 Force max component initial, final = 0.639977 4.87055e-07 Final line search alpha, max atom move = 1 4.87055e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3683 | 0.3683 | 0.3683 | 0.0 | 80.25 Neigh | 0.032545 | 0.032545 | 0.032545 | 0.0 | 7.09 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 3.24 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.11 Other | | 0.04259 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255903 -329.94243 -329.94243 137.11778 -14.213511 52.891985 372.67485 -329.94243 0 1256000 -329.9433 -329.9433 -0.2780337 0.039583031 0.030003294 -0.90368742 -329.9433 0 1256100 -329.9433 -329.9433 -2.004199 -0.6345706 -1.5493189 -3.8287075 -329.9433 0 1256200 -329.9433 -329.9433 -0.69671454 -0.70327077 -0.11315015 -1.2737227 -329.9433 0 1256300 -329.9433 -329.9433 0.028638496 0.010114791 0.035316274 0.040484423 -329.9433 0 1256400 -329.9433 -329.9433 -0.00045126775 -0.00032895317 -0.00039533152 -0.00062951855 -329.9433 0 1256500 -329.9433 -329.9433 5.4206925e-05 3.5909114e-05 5.3950822e-06 0.00012131658 -329.9433 0 1256586 -329.9433 -329.9433 1.1612355e-08 -1.9129604e-07 4.3430615e-08 1.8270249e-07 -329.9433 0 Loop time of 0.66742 on 1 procs for 683 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 = -329.942433637 -329.943301436 -329.943301436 Force two-norm initial, final = 0.483287 6.31521e-10 Force max component initial, final = 0.462336 2.37356e-10 Final line search alpha, max atom move = 1 2.37356e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5652 | 0.5652 | 0.5652 | 0.0 | 84.68 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 2.36 Comm | 0.033041 | 0.033041 | 0.033041 | 0.0 | 4.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.11 Other | | 0.0526 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1256586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256586 -329.92622 -329.92622 86.08437 5.6128246 30.219209 222.42107 -329.92622 0 1256600 -329.92648 -329.92648 9.1321517 3.897655 13.368964 10.129836 -329.92648 0 1256700 -329.92652 -329.92652 5.9281096 2.6785576 8.090752 7.0150192 -329.92652 0 1256800 -329.92652 -329.92652 0.45922921 0.19815524 1.0644096 0.11512282 -329.92652 0 1256900 -329.92652 -329.92652 -0.038697596 -0.0062772161 -0.083430608 -0.026384964 -329.92652 0 1257000 -329.92652 -329.92652 0.033871628 0.036308976 0.029964587 0.03534132 -329.92652 0 1257100 -329.92652 -329.92652 0.00023985598 0.00023038614 0.00024445395 0.00024472784 -329.92652 0 1257200 -329.92652 -329.92652 6.7277209e-05 2.6191266e-05 0.00010378138 7.1858982e-05 -329.92652 0 1257300 -329.92652 -329.92652 -2.0122371e-08 4.3989084e-07 -3.6294928e-07 -1.3730867e-07 -329.92652 0 1257400 -329.92652 -329.92652 -3.2211151e-08 -2.3019151e-08 -1.1229282e-08 -6.2385018e-08 -329.92652 0 1257424 -329.92652 -329.92652 -3.5404669e-09 -7.1071777e-09 -5.9792557e-09 2.4650328e-09 -329.92652 0 Loop time of 0.804759 on 1 procs for 838 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.926216966 -329.926523052 -329.926523052 Force two-norm initial, final = 0.287689 1.25106e-11 Force max component initial, final = 0.275965 8.81882e-12 Final line search alpha, max atom move = 1 8.81882e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70366 | 0.70366 | 0.70366 | 0.0 | 87.44 Neigh | 0.011461 | 0.011461 | 0.011461 | 0.0 | 1.42 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 2.60 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.11 Other | | 0.06766 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1257424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257424 -329.92161 -329.92161 25.418438 4.1137475 8.2793233 63.862243 -329.92161 0 1257500 -329.92164 -329.92164 0.12871557 -0.67089671 -1.1215952 2.1786386 -329.92164 0 1257600 -329.92164 -329.92164 -0.310654 -0.90345655 -0.13015757 0.10165212 -329.92164 0 1257700 -329.92164 -329.92164 -0.14189472 -0.39322705 0.34714959 -0.37960671 -329.92164 0 1257800 -329.92164 -329.92164 -0.09199386 -0.083918424 -0.082214633 -0.10984852 -329.92164 0 1257900 -329.92164 -329.92164 0.00078860029 0.0040255148 0.0030360845 -0.0046957984 -329.92164 0 1258000 -329.92164 -329.92164 0.00013304515 0.0012388183 -0.00060113947 -0.00023854343 -329.92164 0 1258034 -329.92164 -329.92164 0.00092433414 0.0035416546 0.0025098486 -0.0032785007 -329.92164 0 Loop time of 0.606671 on 1 procs for 610 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 = -329.921606015 -329.921638234 -329.921638234 Force two-norm initial, final = 0.0830954 6.81031e-06 Force max component initial, final = 0.0792419 4.39468e-06 Final line search alpha, max atom move = 1 4.39468e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51048 | 0.51048 | 0.51048 | 0.0 | 84.14 Neigh | 0.0054462 | 0.0054462 | 0.0054462 | 0.0 | 0.90 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 2.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.10 Other | | 0.07565 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1258034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258034 -329.92867 -329.92867 -38.729312 -6.6395831 -13.44057 -96.107783 -329.92867 0 1258100 -329.92876 -329.92876 -1.1508374 -2.981902 -2.4417713 1.971161 -329.92876 0 1258200 -329.92876 -329.92876 -0.75985996 -1.9387841 -0.32679899 -0.013996789 -329.92876 0 1258300 -329.92876 -329.92876 0.19500597 -0.3894009 0.50297413 0.4714447 -329.92876 0 1258400 -329.92876 -329.92876 -0.18203705 -0.25220936 -0.25962401 -0.034277785 -329.92876 0 1258500 -329.92876 -329.92876 -0.17645113 -0.09652033 -0.076113496 -0.35671956 -329.92876 0 1258600 -329.92876 -329.92876 -0.14110395 -0.15568589 -0.23876206 -0.028863913 -329.92876 0 1258700 -329.92876 -329.92876 -0.055366524 -0.048387973 -0.030844641 -0.086866958 -329.92876 0 1258800 -329.92876 -329.92876 0.00020061429 -0.00043570977 0.00045434953 0.00058320312 -329.92876 0 1258900 -329.92876 -329.92876 3.0820957e-07 3.1160828e-07 3.2800607e-07 2.8501435e-07 -329.92876 0 1259000 -329.92876 -329.92876 -2.2275356e-09 -3.2513706e-09 -3.1851922e-09 -2.4604397e-10 -329.92876 0 Loop time of 0.90363 on 1 procs for 966 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.928669071 -329.928759308 -329.928759308 Force two-norm initial, final = 0.127409 8.92351e-12 Force max component initial, final = 0.119256 4.03435e-12 Final line search alpha, max atom move = 1 4.03435e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77297 | 0.77297 | 0.77297 | 0.0 | 85.54 Neigh | 0.0080466 | 0.0080466 | 0.0080466 | 0.0 | 0.89 Comm | 0.024166 | 0.024166 | 0.024166 | 0.0 | 2.67 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.12 Other | | 0.0972 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 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 : 1259000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259000 -329.94695 -329.94695 -94.424203 -0.12764469 -35.351583 -247.79338 -329.94695 0 1259100 -329.94741 -329.94741 -0.34517086 -0.64378108 0.20407697 -0.59580848 -329.94741 0 1259200 -329.94741 -329.94741 0.73852351 -0.50906952 1.7509906 0.97364948 -329.94741 0 1259300 -329.94741 -329.94741 0.27746834 0.33253573 0.14881907 0.35105022 -329.94741 0 1259400 -329.94741 -329.94741 0.39411344 0.29622959 0.12238651 0.76372422 -329.94741 0 1259500 -329.94741 -329.94741 0.0049334169 0.0048687466 0.0047156153 0.0052158887 -329.94741 0 1259600 -329.94741 -329.94741 2.9011964e-05 3.9759452e-05 -4.5487567e-06 5.1825197e-05 -329.94741 0 1259644 -329.94741 -329.94741 4.9560544e-07 -1.7655736e-05 1.3878223e-05 5.2643301e-06 -329.94741 0 Loop time of 0.652419 on 1 procs for 644 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.946946064 -329.947408613 -329.947408613 Force two-norm initial, final = 0.323246 2.94694e-08 Force max component initial, final = 0.307465 2.19053e-08 Final line search alpha, max atom move = 1 2.19053e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5575 | 0.5575 | 0.5575 | 0.0 | 85.45 Neigh | 0.021983 | 0.021983 | 0.021983 | 0.0 | 3.37 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 2.64 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.11 Other | | 0.05492 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259644 -329.9757 -329.9757 -143.46228 18.551011 -57.844141 -391.09372 -329.9757 0 1259700 -329.97678 -329.97678 -3.8506445 -2.517477 -6.5306747 -2.5037818 -329.97678 0 1259800 -329.9768 -329.9768 0.3986197 0.32882909 0.39660769 0.47042233 -329.9768 0 1259900 -329.9768 -329.9768 0.17101575 0.31623706 0.0018385998 0.19497158 -329.9768 0 1260000 -329.9768 -329.9768 1.0212323 0.39441448 1.350073 1.3192094 -329.9768 0 1260100 -329.9768 -329.9768 -0.0064687967 0.028740646 0.0070437496 -0.055190785 -329.9768 0 1260200 -329.9768 -329.9768 -0.0012691022 0.083283208 -0.010913306 -0.076177208 -329.9768 0 1260300 -329.9768 -329.9768 -0.034856264 -0.0027243183 -0.03750891 -0.064335564 -329.9768 0 1260400 -329.9768 -329.9768 -0.020801918 -0.021068837 -0.02012608 -0.021210838 -329.9768 0 1260500 -329.9768 -329.9768 4.4368113e-07 7.5573816e-07 -1.5584411e-06 2.1337464e-06 -329.9768 0 1260600 -329.9768 -329.9768 -8.0436033e-08 -7.7304094e-08 -5.504894e-08 -1.0895506e-07 -329.9768 0 1260655 -329.9768 -329.9768 3.5399184e-09 3.5876827e-08 -8.3685053e-09 -1.6888566e-08 -329.9768 0 Loop time of 0.792209 on 1 procs for 1011 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975696719 -329.976803642 -329.976803642 Force two-norm initial, final = 0.509555 5.90351e-11 Force max component initial, final = 0.485233 4.4505e-11 Final line search alpha, max atom move = 1 4.4505e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67484 | 0.67484 | 0.67484 | 0.0 | 85.18 Neigh | 0.015344 | 0.015344 | 0.015344 | 0.0 | 1.94 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 3.05 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.13 Other | | 0.07664 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1260655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260655 -330.01428 -330.01428 -192.2711 31.590431 -79.848035 -528.55569 -330.01428 0 1260700 -330.01622 -330.01622 2.7913691 -4.8644747 15.356376 -2.1177941 -330.01622 0 1260800 -330.01628 -330.01628 -0.41801671 -0.66297444 0.23074398 -0.82181967 -330.01628 0 1260900 -330.01628 -330.01628 -1.068408 -2.0677799 -1.331366 0.19392183 -330.01628 0 1261000 -330.01628 -330.01628 -0.53660581 -1.4474607 -0.031021214 -0.13133555 -330.01628 0 1261100 -330.01628 -330.01628 -0.0012444954 -0.00079868729 -0.0022213591 -0.00071343975 -330.01628 0 1261200 -330.01628 -330.01628 -0.00015118443 -0.00011242586 -9.8452272e-05 -0.00024267516 -330.01628 0 1261300 -330.01628 -330.01628 -2.9882808e-07 -1.3815042e-06 1.058273e-06 -5.7325309e-07 -330.01628 0 1261347 -330.01628 -330.01628 3.8756068e-08 7.1028316e-08 6.0652466e-08 -1.5412579e-08 -330.01628 0 Loop time of 0.866804 on 1 procs for 692 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.01427879 -330.016281554 -330.016281554 Force two-norm initial, final = 0.688256 1.27382e-10 Force max component initial, final = 0.6557 8.80923e-11 Final line search alpha, max atom move = 1 8.80923e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69127 | 0.69127 | 0.69127 | 0.0 | 79.75 Neigh | 0.06134 | 0.06134 | 0.06134 | 0.0 | 7.08 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 2.38 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.10 Other | | 0.09258 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261347 -330.06203 -330.06203 -235.53728 43.925545 -97.5815 -652.95587 -330.06203 0 1261400 -330.06501 -330.06501 6.5680151 -12.887449 -0.52006273 33.111557 -330.06501 0 1261500 -330.06509 -330.06509 -0.7251561 -1.6063595 -0.89805055 0.32894174 -330.06509 0 1261600 -330.06509 -330.06509 -0.054054512 -0.6180792 0.54716087 -0.09124521 -330.06509 0 1261700 -330.06509 -330.06509 0.030884076 0.17315248 -0.025036147 -0.055464108 -330.06509 0 1261800 -330.06509 -330.06509 0.018181586 0.015299923 0.018263969 0.020980865 -330.06509 0 1261900 -330.06509 -330.06509 -0.0001125758 0.00038703843 -0.00017698374 -0.0005477821 -330.06509 0 1261924 -330.06509 -330.06509 4.8698731e-05 3.078106e-05 0.00014005778 -2.4742653e-05 -330.06509 0 Loop time of 0.701315 on 1 procs for 577 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062027435 -330.065093697 -330.065093697 Force two-norm initial, final = 0.849499 3.98628e-07 Force max component initial, final = 0.809888 1.73687e-07 Final line search alpha, max atom move = 1 1.73687e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.574 | 0.574 | 0.574 | 0.0 | 81.85 Neigh | 0.038865 | 0.038865 | 0.038865 | 0.0 | 5.54 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 2.57 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06963 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261924 -330.11746 -330.11746 -264.50079 64.599299 -108.50686 -749.59479 -330.11746 0 1262000 -330.1215 -330.1215 12.338842 21.8858 15.413633 -0.28290591 -330.1215 0 1262100 -330.12156 -330.12156 -0.90672578 -0.10935824 -1.885058 -0.72576116 -330.12156 0 1262200 -330.12156 -330.12156 -0.64638943 -0.97974285 -0.29964387 -0.65978157 -330.12156 0 1262300 -330.12156 -330.12156 -0.17455841 -0.14807631 0.14124264 -0.51684157 -330.12156 0 1262400 -330.12156 -330.12156 -0.030419857 -0.063610342 0.027070438 -0.054719668 -330.12156 0 1262500 -330.12156 -330.12156 0.018783182 0.010348028 0.027193485 0.018808034 -330.12156 0 1262600 -330.12156 -330.12156 2.6431339e-05 -0.00011689922 -2.1292338e-05 0.00021748558 -330.12156 0 1262700 -330.12156 -330.12156 9.1903444e-08 1.095875e-07 1.6696452e-07 -8.4168196e-10 -330.12156 0 1262800 -330.12156 -330.12156 5.1812745e-09 -5.8714294e-09 8.9731276e-09 1.2442125e-08 -330.12156 0 1262900 -330.12156 -330.12156 2.4177871e-08 1.5160937e-08 4.7906097e-08 9.4665784e-09 -330.12156 0 1262905 -330.12156 -330.12156 -1.3623291e-08 -1.4824174e-09 -2.7497614e-08 -1.1889841e-08 -330.12156 0 Loop time of 1.08007 on 1 procs for 981 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 = -330.117455898 -330.121562472 -330.121562472 Force two-norm initial, final = 0.975379 3.85488e-11 Force max component initial, final = 0.929562 3.40926e-11 Final line search alpha, max atom move = 1 3.40926e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89651 | 0.89651 | 0.89651 | 0.0 | 83.01 Neigh | 0.033538 | 0.033538 | 0.033538 | 0.0 | 3.11 Comm | 0.028147 | 0.028147 | 0.028147 | 0.0 | 2.61 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.10 Other | | 0.1206 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 75 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 : 1262905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262905 -330.17766 -330.17766 -278.00286 84.006949 -113.9182 -804.09734 -330.17766 0 1263000 -330.1825 -330.1825 1.5343683 2.730288 12.107865 -10.235049 -330.1825 0 1263100 -330.18254 -330.18254 2.7893223 6.2653496 0.76841263 1.3342047 -330.18254 0 1263200 -330.18254 -330.18254 -0.37098466 0.12339457 -0.7654708 -0.47087773 -330.18254 0 1263300 -330.18254 -330.18254 0.036779019 0.23130849 -0.058148548 -0.062822886 -330.18254 0 1263400 -330.18254 -330.18254 0.033800097 0.1320171 0.05640277 -0.087019581 -330.18254 0 1263436 -330.18254 -330.18254 0.02724084 0.020117489 0.031264 0.03034103 -330.18254 0 Loop time of 0.597861 on 1 procs for 531 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 = -330.177657498 -330.182543694 -330.182543694 Force two-norm initial, final = 1.04776 7.79404e-05 Force max component initial, final = 0.996922 3.87538e-05 Final line search alpha, max atom move = 1 3.87538e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44623 | 0.44623 | 0.44623 | 0.0 | 74.64 Neigh | 0.082557 | 0.082557 | 0.082557 | 0.0 | 13.81 Comm | 0.018069 | 0.018069 | 0.018069 | 0.0 | 3.02 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.11 Other | | 0.05024 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263436 -330.23816 -330.23816 -275.43202 91.678984 -114.48965 -803.48541 -330.23816 0 1263500 -330.2432 -330.2432 -2.3686949 4.1243575 -25.235157 14.004714 -330.2432 0 1263600 -330.24331 -330.24331 0.77303936 0.8621179 1.8284094 -0.37140918 -330.24331 0 1263700 -330.24331 -330.24331 -0.92851274 -1.3526915 -0.34104955 -1.0917972 -330.24331 0 1263800 -330.24331 -330.24331 -0.0092502069 0.07270369 -0.064839262 -0.035615049 -330.24331 0 1263900 -330.24331 -330.24331 0.010791614 -0.0073237414 0.012918005 0.026780578 -330.24331 0 1264000 -330.24331 -330.24331 9.3551146e-06 -1.6840075e-06 6.2991005e-05 -3.3241653e-05 -330.24331 0 1264100 -330.24331 -330.24331 1.1270755e-06 4.8920504e-06 -7.2838112e-06 5.7729875e-06 -330.24331 0 1264200 -330.24331 -330.24331 -9.221167e-07 -1.2074232e-06 -6.3398721e-07 -9.2493969e-07 -330.24331 0 1264229 -330.24331 -330.24331 3.4948933e-08 4.4930006e-08 3.7206994e-08 2.2709799e-08 -330.24331 0 Loop time of 0.918113 on 1 procs for 793 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 = -330.238161679 -330.243309718 -330.243309718 Force two-norm initial, final = 1.0491 7.82149e-11 Force max component initial, final = 0.995929 5.56634e-11 Final line search alpha, max atom move = 1 5.56634e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79238 | 0.79238 | 0.79238 | 0.0 | 86.31 Neigh | 0.029935 | 0.029935 | 0.029935 | 0.0 | 3.26 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 2.50 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.10 Other | | 0.07179 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264229 -330.29289 -330.29289 -252.55432 86.7474 -108.17248 -736.23787 -330.29289 0 1264300 -330.29745 -330.29745 11.678494 21.719655 45.194604 -31.878777 -330.29745 0 1264400 -330.29754 -330.29754 -1.8875401 -3.8879512 -0.66095554 -1.1137134 -330.29754 0 1264500 -330.29755 -330.29755 -0.11084839 -0.30191655 0.15230638 -0.18293501 -330.29755 0 1264600 -330.29755 -330.29755 0.062261324 0.020109973 0.15607179 0.010602205 -330.29755 0 1264700 -330.29755 -330.29755 -0.038826386 0.012402901 -0.20881385 0.07993179 -330.29755 0 1264800 -330.29755 -330.29755 0.014441442 0.0092285979 0.015916378 0.01817935 -330.29755 0 1264900 -330.29755 -330.29755 0.0075575278 0.010057681 0.0024527433 0.010162159 -330.29755 0 1264984 -330.29755 -330.29755 -0.00049270564 -0.001546117 0.00079572888 -0.00072772877 -330.29755 0 Loop time of 0.740457 on 1 procs for 755 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 = -330.292887301 -330.297546057 -330.297546057 Force two-norm initial, final = 0.963596 2.38956e-06 Force max component initial, final = 0.912367 1.91504e-06 Final line search alpha, max atom move = 1 1.91504e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59866 | 0.59866 | 0.59866 | 0.0 | 80.85 Neigh | 0.047669 | 0.047669 | 0.047669 | 0.0 | 6.44 Comm | 0.02342 | 0.02342 | 0.02342 | 0.0 | 3.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.12 Other | | 0.06967 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264984 -330.33442 -330.33442 -200.91417 73.859715 -91.328272 -585.27396 -330.33442 0 1265000 -330.33734 -330.33734 -178.67496 -147.38319 -323.03956 -65.602128 -330.33734 0 1265100 -330.33766 -330.33766 -2.9349221 -4.3136071 0.1300031 -4.6211623 -330.33766 0 1265200 -330.3377 -330.3377 -0.24923808 -0.92083472 1.3069119 -1.1337914 -330.3377 0 1265300 -330.3377 -330.3377 -0.24967718 -0.50250178 -0.65241779 0.40588804 -330.3377 0 1265400 -330.3377 -330.3377 -1.0670524 -1.0692325 -1.0514498 -1.080475 -330.3377 0 1265500 -330.3377 -330.3377 -3.6743678e-05 -0.02798693 0.053700178 -0.025823479 -330.3377 0 1265600 -330.3377 -330.3377 0.00039767236 0.0054110277 -0.0060202773 0.0018022666 -330.3377 0 1265617 -330.3377 -330.3377 -0.00069525797 -0.0064766236 0.0037172265 0.00067362324 -330.3377 0 Loop time of 0.752966 on 1 procs for 633 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 = -330.334421193 -330.337696446 -330.337696446 Force two-norm initial, final = 0.768974 1.02916e-05 Force max component initial, final = 0.725136 8.02081e-06 Final line search alpha, max atom move = 1 8.02081e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59188 | 0.59188 | 0.59188 | 0.0 | 78.61 Neigh | 0.044435 | 0.044435 | 0.044435 | 0.0 | 5.90 Comm | 0.035446 | 0.035446 | 0.035446 | 0.0 | 4.71 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.10 Other | | 0.08031 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265617 -330.35516 -330.35516 -106.2635 62.621756 -60.972696 -320.43955 -330.35516 0 1265700 -330.35637 -330.35637 2.4757099 -12.538295 18.609313 1.3561118 -330.35637 0 1265800 -330.35638 -330.35638 -1.0480701 -7.3411574 -0.80726319 5.0042103 -330.35638 0 1265900 -330.35638 -330.35638 -0.0058639799 0.32873669 -0.39492132 0.048592691 -330.35638 0 1266000 -330.35638 -330.35638 -0.016517398 -0.021294289 -0.011686898 -0.016571008 -330.35638 0 1266100 -330.35638 -330.35638 -8.0831073e-05 -5.5947725e-05 -2.6027692e-05 -0.0001605178 -330.35638 0 1266200 -330.35638 -330.35638 -9.6106826e-07 -1.3459103e-06 -1.2305588e-06 -3.0673567e-07 -330.35638 0 1266228 -330.35638 -330.35638 5.7023377e-08 -4.2700905e-08 1.2369954e-07 9.0071495e-08 -330.35638 0 Loop time of 0.572903 on 1 procs for 611 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355161059 -330.356378498 -330.356378498 Force two-norm initial, final = 0.429397 3.42809e-10 Force max component initial, final = 0.396945 1.53226e-10 Final line search alpha, max atom move = 1 1.53226e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46663 | 0.46663 | 0.46663 | 0.0 | 81.45 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 5.25 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 3.21 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.13 Other | | 0.05693 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266228 -330.34925 -330.34925 68.689706 83.924368 -15.201723 137.34647 -330.34925 0 1266300 -330.34965 -330.34965 1.5748009 7.5673669 -2.51863 -0.32433419 -330.34965 0 1266400 -330.34966 -330.34966 -2.5368665 -6.8282893 -0.77883668 -0.0034734918 -330.34966 0 1266500 -330.34966 -330.34966 0.53777318 0.098996394 0.35597451 1.1583486 -330.34966 0 1266600 -330.34966 -330.34966 -1.0975473 -1.313938 -0.95662484 -1.022079 -330.34966 0 1266700 -330.34966 -330.34966 -0.047601492 -0.10660862 -0.068877791 0.032681937 -330.34966 0 1266800 -330.34966 -330.34966 -0.062335771 -0.084936129 0.061326024 -0.16339721 -330.34966 0 1266900 -330.34966 -330.34966 -0.01400869 -0.0081816263 -0.03596569 0.0021212466 -330.34966 0 1267000 -330.34966 -330.34966 -0.00039719767 0.0037619486 -0.0012228012 -0.0037307404 -330.34966 0 1267100 -330.34966 -330.34966 -3.4464243e-05 -4.6774121e-05 -2.4961608e-05 -3.1656999e-05 -330.34966 0 1267185 -330.34966 -330.34966 5.925274e-08 7.6697602e-09 3.6015795e-08 1.3407266e-07 -330.34966 0 Loop time of 1.1251 on 1 procs for 957 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 = -330.349254606 -330.349660451 -330.349660451 Force two-norm initial, final = 0.214362 4.91143e-10 Force max component initial, final = 0.17012 1.66064e-10 Final line search alpha, max atom move = 1 1.66064e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97485 | 0.97485 | 0.97485 | 0.0 | 86.65 Neigh | 0.024403 | 0.024403 | 0.024403 | 0.0 | 2.17 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 2.35 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.10 Other | | 0.09819 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267185 -330.31465 -330.31465 261.16482 101.10931 27.496237 654.8889 -330.31465 0 1267200 -330.31768 -330.31768 -256.28128 -227.44618 -278.06689 -263.33078 -330.31768 0 1267300 -330.31796 -330.31796 -12.364376 -5.8244868 -13.425111 -17.843531 -330.31796 0 1267400 -330.31797 -330.31797 2.036736 2.3237661 -0.84460279 4.6310446 -330.31797 0 1267500 -330.31797 -330.31797 0.23951235 0.12313366 0.44783384 0.14756956 -330.31797 0 1267600 -330.31797 -330.31797 -0.087877203 -0.01634756 -0.13922841 -0.10805564 -330.31797 0 1267700 -330.31797 -330.31797 -0.048690638 0.13286812 -0.06624549 -0.21269454 -330.31797 0 1267800 -330.31797 -330.31797 -0.050447661 -0.041990712 -0.032128144 -0.077224127 -330.31797 0 1267900 -330.31797 -330.31797 0.0011554196 -0.01653544 0.012328104 0.0076735954 -330.31797 0 1268000 -330.31797 -330.31797 -0.00062770188 -3.7117372e-05 -0.0013568413 -0.00048914697 -330.31797 0 1268090 -330.31797 -330.31797 -4.4412317e-06 -4.4925304e-06 -4.029313e-06 -4.8018517e-06 -330.31797 0 Loop time of 0.753833 on 1 procs for 905 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 = -330.31465427 -330.317966606 -330.317966606 Force two-norm initial, final = 0.854151 1.0189e-08 Force max component initial, final = 0.811206 5.94721e-09 Final line search alpha, max atom move = 1 5.94721e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59209 | 0.59209 | 0.59209 | 0.0 | 78.54 Neigh | 0.029957 | 0.029957 | 0.029957 | 0.0 | 3.97 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.86 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.11 Other | | 0.1092 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 72 Dangerous builds = 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 : 1268090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268090 -330.2597 -330.2597 340.22185 48.288767 47.434271 924.9425 -330.2597 0 1268100 -330.26497 -330.26497 18.45782 -156.21399 293.71919 -82.13174 -330.26497 0 1268200 -330.26575 -330.26575 25.365063 18.61612 34.499759 22.979309 -330.26575 0 1268300 -330.26579 -330.26579 -0.44019191 -0.41638338 0.07091212 -0.97510447 -330.26579 0 1268400 -330.26579 -330.26579 -0.72132125 -0.0082712585 -0.86622803 -1.2894644 -330.26579 0 1268500 -330.26579 -330.26579 -0.069993714 -0.26445119 0.15589981 -0.10142976 -330.26579 0 1268600 -330.26579 -330.26579 -0.00057942735 -0.00076685023 -0.0010639086 9.2476719e-05 -330.26579 0 1268700 -330.26579 -330.26579 3.9278612e-06 -2.7558523e-05 -0.00030404582 0.00034338793 -330.26579 0 1268800 -330.26579 -330.26579 1.0061452e-05 1.1386778e-05 7.9813074e-06 1.0816269e-05 -330.26579 0 1268900 -330.26579 -330.26579 3.5274469e-08 5.5115494e-08 5.6009266e-08 -5.3013541e-09 -330.26579 0 1268977 -330.26579 -330.26579 1.1978199e-08 2.5278303e-08 7.6058239e-09 3.0504699e-09 -330.26579 0 Loop time of 1.04226 on 1 procs for 887 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 = -330.259703118 -330.265786351 -330.265786351 Force two-norm initial, final = 1.19496 3.36337e-11 Force max component initial, final = 1.14594 3.1332e-11 Final line search alpha, max atom move = 1 3.1332e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79156 | 0.79156 | 0.79156 | 0.0 | 75.95 Neigh | 0.1002 | 0.1002 | 0.1002 | 0.0 | 9.61 Comm | 0.033587 | 0.033587 | 0.033587 | 0.0 | 3.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.10 Other | | 0.1157 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268977 -330.19269 -330.19269 363.53287 -15.057712 56.569623 1049.0867 -330.19269 0 1269000 -330.19976 -330.19976 -8.0106858 -3.720215 -1.9723092 -18.339533 -330.19976 0 1269100 -330.20018 -330.20018 -1.40907 -1.669494 0.48896695 -3.0466829 -330.20018 0 1269200 -330.20019 -330.20019 -0.44102152 -0.2023169 -0.86166894 -0.25907873 -330.20019 0 1269300 -330.20019 -330.20019 0.051604228 -0.42947669 0.32931552 0.25497386 -330.20019 0 1269400 -330.20019 -330.20019 0.077419046 0.049546989 0.10849525 0.074214897 -330.20019 0 1269500 -330.20019 -330.20019 0.00044866629 0.11568373 -0.11078786 -0.0035498703 -330.20019 0 1269600 -330.20019 -330.20019 -0.00088587454 0.0027995731 0.0077293256 -0.013186522 -330.20019 0 1269679 -330.20019 -330.20019 0.00066765004 0.00064168946 0.00068193367 0.00067932697 -330.20019 0 Loop time of 0.669981 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.192693343 -330.200187038 -330.200187038 Force two-norm initial, final = 1.35384 1.70547e-06 Force max component initial, final = 1.30006 8.45274e-07 Final line search alpha, max atom move = 1 8.45274e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53819 | 0.53819 | 0.53819 | 0.0 | 80.33 Neigh | 0.041729 | 0.041729 | 0.041729 | 0.0 | 6.23 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 3.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.06724 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269679 -330.12036 -330.12036 362.86439 -60.200124 61.948728 1086.8446 -330.12036 0 1269700 -330.12756 -330.12756 -38.597499 -36.179945 -89.114917 9.5023652 -330.12756 0 1269800 -330.12812 -330.12812 13.434714 -9.673277 35.195047 14.782371 -330.12812 0 1269900 -330.12813 -330.12813 0.077739526 -0.39234379 0.43916703 0.18639534 -330.12813 0 1270000 -330.12813 -330.12813 -0.15110562 -0.56740996 0.37258422 -0.25849112 -330.12813 0 1270100 -330.12813 -330.12813 -0.098987994 -0.10725234 0.02544431 -0.21515595 -330.12813 0 1270200 -330.12813 -330.12813 -0.000636799 -0.0068368085 -0.00048073279 0.0054071443 -330.12813 0 1270215 -330.12813 -330.12813 0.011008072 0.017693447 0.012694994 0.002635776 -330.12813 0 Loop time of 0.793405 on 1 procs for 536 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120360395 -330.12812787 -330.12812787 Force two-norm initial, final = 1.40398 3.23836e-05 Force max component initial, final = 1.3472 2.19433e-05 Final line search alpha, max atom move = 1 2.19433e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64334 | 0.64334 | 0.64334 | 0.0 | 81.09 Neigh | 0.049615 | 0.049615 | 0.049615 | 0.0 | 6.25 Comm | 0.029677 | 0.029677 | 0.029677 | 0.0 | 3.74 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.07008 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270215 -330.04829 -330.04829 352.21202 -77.930897 67.010107 1067.5569 -330.04829 0 1270300 -330.0555 -330.0555 -3.9881048 -1.3172891 -5.7996093 -4.847416 -330.0555 0 1270400 -330.05555 -330.05555 -2.3632533 -2.657608 -4.2620994 -0.17005247 -330.05555 0 1270500 -330.05555 -330.05555 0.00070346363 -0.014960274 -0.028670414 0.045741079 -330.05555 0 1270600 -330.05555 -330.05555 -0.00039017745 0.0027683273 0.00049552317 -0.0044343828 -330.05555 0 1270700 -330.05555 -330.05555 -9.7285348e-06 -9.5971169e-05 3.4109484e-05 3.267608e-05 -330.05555 0 1270800 -330.05555 -330.05555 -2.1067089e-08 1.609075e-07 -1.5589354e-07 -6.8215226e-08 -330.05555 0 1270865 -330.05555 -330.05555 -3.0863163e-09 -4.3130573e-09 -2.722396e-09 -2.2234956e-09 -330.05555 0 Loop time of 0.504245 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 = -330.048290371 -330.055550396 -330.055550396 Force two-norm initial, final = 1.37986 8.97746e-12 Force max component initial, final = 1.32363 5.35029e-12 Final line search alpha, max atom move = 1 5.35029e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40704 | 0.40704 | 0.40704 | 0.0 | 80.72 Neigh | 0.034733 | 0.034733 | 0.034733 | 0.0 | 6.89 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 3.23 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.12 Other | | 0.04551 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270865 -330.09371 -330.09371 -177.02387 -49.239959 11.830196 -493.66185 -330.09371 0 1270900 -330.09535 -330.09535 0.69430264 31.643353 -24.614353 -4.9460922 -330.09535 0 1271000 -330.09545 -330.09545 0.16662292 -0.73611431 0.99620417 0.2397789 -330.09545 0 1271100 -330.09546 -330.09546 0.16040802 0.051034302 0.083893085 0.34629668 -330.09546 0 1271200 -330.09546 -330.09546 0.10914825 0.075625325 0.051078871 0.20074055 -330.09546 0 1271300 -330.09546 -330.09546 0.00017816579 0.00089948062 -0.00036434071 -6.4253943e-07 -330.09546 0 1271366 -330.09546 -330.09546 -8.7703473e-06 0.00037949842 8.6014452e-05 -0.00049182391 -330.09546 0 Loop time of 0.429475 on 1 procs for 501 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.093711721 -330.095459442 -330.095459442 Force two-norm initial, final = 0.638207 8.79485e-07 Force max component initial, final = 0.612234 6.10003e-07 Final line search alpha, max atom move = 1 6.10003e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3412 | 0.3412 | 0.3412 | 0.0 | 79.45 Neigh | 0.036756 | 0.036756 | 0.036756 | 0.0 | 8.56 Comm | 0.013867 | 0.013867 | 0.013867 | 0.0 | 3.23 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.11 Other | | 0.03707 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271366 -330.0227 -330.0227 324.00606 -81.83863 84.591931 969.26487 -330.0227 0 1271400 -330.02845 -330.02845 -64.160884 -144.52966 -48.303832 0.35084031 -330.02845 0 1271500 -330.02863 -330.02863 -1.7739304 -9.2238149 2.3447717 1.5572521 -330.02863 0 1271600 -330.02863 -330.02863 -0.56352482 -0.80191127 -0.34054614 -0.54811704 -330.02863 0 1271700 -330.02863 -330.02863 -0.55285397 -0.53386244 -0.31467289 -0.81002658 -330.02863 0 1271800 -330.02863 -330.02863 0.00041516788 -0.081510523 0.11511887 -0.032362841 -330.02863 0 1271882 -330.02863 -330.02863 0.0021530234 0.0023354049 0.0022280739 0.0018955914 -330.02863 0 Loop time of 0.548099 on 1 procs for 516 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.022698945 -330.028634952 -330.028634952 Force two-norm initial, final = 1.2556 4.66113e-06 Force max component initial, final = 1.20189 2.89722e-06 Final line search alpha, max atom move = 1 2.89722e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4324 | 0.4324 | 0.4324 | 0.0 | 78.89 Neigh | 0.025054 | 0.025054 | 0.025054 | 0.0 | 4.57 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 2.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.07642 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271882 -329.96334 -329.96334 300.84532 -63.806636 85.102136 881.24047 -329.96334 0 1271900 -329.96784 -329.96784 -7.272288 -16.704766 -7.6951253 2.5830268 -329.96784 0 1272000 -329.96813 -329.96813 2.2974636 -1.896632 5.8897646 2.8992583 -329.96813 0 1272100 -329.96814 -329.96814 0.089788532 0.50711923 -0.13701761 -0.10073603 -329.96814 0 1272200 -329.96814 -329.96814 0.4305368 0.79335757 0.33018855 0.16806428 -329.96814 0 1272300 -329.96814 -329.96814 0.010438175 0.020029245 0.0049175859 0.0063676935 -329.96814 0 1272400 -329.96814 -329.96814 0.001903426 0.001289072 0.0021075975 0.0023136084 -329.96814 0 1272500 -329.96814 -329.96814 9.1829997e-05 9.6640923e-05 0.00016968101 9.1680587e-06 -329.96814 0 1272600 -329.96814 -329.96814 1.3006515e-07 2.7836967e-07 2.3566165e-07 -1.2383587e-07 -329.96814 0 1272679 -329.96814 -329.96814 4.7623447e-10 1.2295816e-08 7.2838996e-09 -1.8151013e-08 -329.96814 0 Loop time of 0.636081 on 1 procs for 797 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 = -329.963344865 -329.968141752 -329.968141752 Force two-norm initial, final = 1.14051 3.33188e-11 Force max component initial, final = 1.09301 2.251e-11 Final line search alpha, max atom move = 1 2.251e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53691 | 0.53691 | 0.53691 | 0.0 | 84.41 Neigh | 0.023969 | 0.023969 | 0.023969 | 0.0 | 3.77 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 2.93 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.11 Other | | 0.05572 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 65 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 : 1272679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272679 -329.9128 -329.9128 262.51386 -51.294665 78.123092 760.71314 -329.9128 0 1272700 -329.91609 -329.91609 49.380007 73.038367 -81.466269 156.56792 -329.91609 0 1272800 -329.91631 -329.91631 0.31657911 0.93946661 -0.83337325 0.84364397 -329.91631 0 1272900 -329.91631 -329.91631 1.9577708 0.85095953 2.73791 2.2844428 -329.91631 0 1273000 -329.91631 -329.91631 0.1762217 0.20972046 -0.22991958 0.5488642 -329.91631 0 1273100 -329.91631 -329.91631 -0.0048836404 0.01283408 0.020923488 -0.04840849 -329.91631 0 1273173 -329.91631 -329.91631 0.0044641186 0.016599419 0.028527402 -0.031734465 -329.91631 0 Loop time of 0.378514 on 1 procs for 494 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912798152 -329.916310743 -329.916310743 Force two-norm initial, final = 0.983945 5.81617e-05 Force max component initial, final = 0.943745 3.93661e-05 Final line search alpha, max atom move = 1 3.93661e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30525 | 0.30525 | 0.30525 | 0.0 | 80.64 Neigh | 0.025664 | 0.025664 | 0.025664 | 0.0 | 6.78 Comm | 0.012409 | 0.012409 | 0.012409 | 0.0 | 3.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.12 Other | | 0.03466 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273173 -329.87186 -329.87186 212.29112 -44.759098 64.078223 617.55423 -329.87186 0 1273200 -329.87399 -329.87399 -24.937803 36.154442 -42.163676 -68.804174 -329.87399 0 1273300 -329.87414 -329.87414 0.29243091 -2.4954176 1.8091141 1.5635962 -329.87414 0 1273400 -329.87414 -329.87414 0.3824328 0.3202889 0.26724319 0.5597663 -329.87414 0 1273500 -329.87414 -329.87414 0.18826564 0.18418756 0.14722806 0.2333813 -329.87414 0 1273600 -329.87414 -329.87414 -0.00064843629 0.0013937672 -0.0013854452 -0.0019536309 -329.87414 0 1273656 -329.87414 -329.87414 -0.0016790405 0.00069720745 0.0012732447 -0.0070075736 -329.87414 0 Loop time of 0.358974 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.8718573 -329.874142838 -329.874142838 Force two-norm initial, final = 0.798485 8.90082e-06 Force max component initial, final = 0.766306 8.69485e-06 Final line search alpha, max atom move = 1 8.69485e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29037 | 0.29037 | 0.29037 | 0.0 | 80.89 Neigh | 0.023722 | 0.023722 | 0.023722 | 0.0 | 6.61 Comm | 0.011686 | 0.011686 | 0.011686 | 0.0 | 3.26 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.12 Other | | 0.03269 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273656 -329.84082 -329.84082 161.64209 -27.19193 47.347537 464.77067 -329.84082 0 1273700 -329.84207 -329.84207 11.400848 30.347924 -18.156419 22.011039 -329.84207 0 1273800 -329.84211 -329.84211 -1.1613697 -0.24385792 -2.3360985 -0.90415257 -329.84211 0 1273900 -329.84211 -329.84211 -0.37656355 -0.61225068 0.36348168 -0.88092167 -329.84211 0 1274000 -329.84211 -329.84211 -0.24765059 -0.078707105 -0.4731704 -0.19107425 -329.84211 0 1274100 -329.84211 -329.84211 0.00071402424 0.0078385378 -0.0011240196 -0.0045724455 -329.84211 0 1274200 -329.84211 -329.84211 0.00032315005 8.515283e-05 0.00053565922 0.00034863809 -329.84211 0 1274300 -329.84211 -329.84211 5.4119152e-07 4.8342684e-06 1.2813154e-06 -4.4920092e-06 -329.84211 0 1274400 -329.84211 -329.84211 5.9357349e-08 2.8534225e-08 1.0552367e-07 4.4014156e-08 -329.84211 0 1274496 -329.84211 -329.84211 1.3560813e-08 1.0306741e-08 1.8872037e-08 1.1503661e-08 -329.84211 0 Loop time of 0.693087 on 1 procs for 840 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 = -329.840822871 -329.84210686 -329.84210686 Force two-norm initial, final = 0.599879 3.07146e-11 Force max component initial, final = 0.576824 2.34251e-11 Final line search alpha, max atom move = 1 2.34251e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58642 | 0.58642 | 0.58642 | 0.0 | 84.61 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 3.47 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 2.92 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.11 Other | | 0.06144 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274496 -329.8203 -329.8203 112.68374 -0.076903141 30.858158 307.26998 -329.8203 0 1274500 -329.82043 -329.82043 -78.746345 -178.43016 -209.06777 151.25889 -329.82043 0 1274600 -329.82086 -329.82086 -1.0751536 0.28513142 -3.363447 -0.14714541 -329.82086 0 1274700 -329.82086 -329.82086 0.018132168 -0.017333018 0.045891823 0.025837698 -329.82086 0 1274800 -329.82086 -329.82086 -0.012587477 -0.014884644 -0.01192163 -0.010956156 -329.82086 0 1274816 -329.82086 -329.82086 -0.00018446017 -0.00018174499 0.00062867279 -0.0010003083 -329.82086 0 Loop time of 0.234051 on 1 procs for 320 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.820299022 -329.820859613 -329.820859613 Force two-norm initial, final = 0.395646 2.33829e-06 Force max component initial, final = 0.381404 1.24162e-06 Final line search alpha, max atom move = 1 1.24162e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19249 | 0.19249 | 0.19249 | 0.0 | 82.24 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 5.28 Comm | 0.0074351 | 0.0074351 | 0.0074351 | 0.0 | 3.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.11 Other | | 0.02146 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1274816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274816 -329.81104 -329.81104 55.815399 10.764437 14.658424 142.02334 -329.81104 0 1274900 -329.81116 -329.81116 1.1887946 1.6597205 2.3463891 -0.43972576 -329.81116 0 1275000 -329.81116 -329.81116 0.43248708 -0.036965236 0.71088057 0.62354592 -329.81116 0 1275100 -329.81116 -329.81116 0.6356184 0.18024451 0.15750967 1.569101 -329.81116 0 1275200 -329.81116 -329.81116 0.015527656 -0.48705844 0.22461138 0.30903003 -329.81116 0 1275300 -329.81116 -329.81116 0.015687708 0.016927673 0.013888502 0.016246948 -329.81116 0 1275400 -329.81116 -329.81116 0.0028439426 0.003278255 0.0028250689 0.0024285039 -329.81116 0 1275500 -329.81116 -329.81116 4.3250963e-05 5.9041402e-05 2.7104537e-05 4.3606949e-05 -329.81116 0 1275600 -329.81116 -329.81116 -2.4872433e-08 -1.520468e-08 -1.8201988e-08 -4.1210632e-08 -329.81116 0 1275658 -329.81116 -329.81116 -1.9465989e-08 -1.2728304e-08 -1.8266545e-08 -2.7403118e-08 -329.81116 0 Loop time of 0.938905 on 1 procs for 842 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.811035075 -329.811160651 -329.811160651 Force two-norm initial, final = 0.183452 5.33163e-11 Force max component initial, final = 0.176306 3.40178e-11 Final line search alpha, max atom move = 1 3.40178e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.817 | 0.817 | 0.817 | 0.0 | 87.02 Neigh | 0.011252 | 0.011252 | 0.011252 | 0.0 | 1.20 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 2.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.09 Other | | 0.09021 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 32 Dangerous builds = 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 : 1275658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275658 -329.81335 -329.81335 -10.95045 -2.4640373 -1.7349413 -28.652372 -329.81335 0 1275700 -329.81338 -329.81338 -0.39970709 -1.2527963 -0.61265074 0.66632577 -329.81338 0 1275800 -329.81338 -329.81338 -0.67084921 -0.48577646 -1.7065168 0.17974565 -329.81338 0 1275900 -329.81338 -329.81338 0.19209341 0.096653801 0.098534014 0.38109241 -329.81338 0 1276000 -329.81338 -329.81338 -0.0073652293 -0.066185134 0.042129333 0.0019601135 -329.81338 0 1276100 -329.81338 -329.81338 9.0742408e-07 -2.6834699e-05 4.1704193e-05 -1.2147222e-05 -329.81338 0 1276200 -329.81338 -329.81338 1.0380702e-07 -9.472737e-07 -1.608518e-06 2.8672128e-06 -329.81338 0 1276300 -329.81338 -329.81338 4.4937861e-08 6.982865e-08 4.8100696e-08 1.6884238e-08 -329.81338 0 1276332 -329.81338 -329.81338 -1.4007688e-08 -9.6919326e-09 -1.7161843e-08 -1.5169287e-08 -329.81338 0 Loop time of 0.540578 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.813353784 -329.813376339 -329.813376339 Force two-norm initial, final = 0.0411007 3.15018e-11 Force max component initial, final = 0.0355706 2.13054e-11 Final line search alpha, max atom move = 1 2.13054e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4631 | 0.4631 | 0.4631 | 0.0 | 85.67 Neigh | 0.0050132 | 0.0050132 | 0.0050132 | 0.0 | 0.93 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 3.11 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.12 Other | | 0.05483 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1276332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276332 -329.82701 -329.82701 -72.468978 -7.4962737 -17.761344 -192.14932 -329.82701 0 1276400 -329.82728 -329.82728 1.1084172 -1.593218 3.7515414 1.1669281 -329.82728 0 1276500 -329.82728 -329.82728 0.72469943 1.2410264 -0.13121779 1.0642897 -329.82728 0 1276600 -329.82728 -329.82728 0.10439752 0.46552926 -0.057214065 -0.095122641 -329.82728 0 1276700 -329.82728 -329.82728 -0.0035033112 -0.0022809188 -0.0014828498 -0.006746165 -329.82728 0 1276701 -329.82728 -329.82728 0.0045526544 0.0048843163 0.0051186029 0.003655044 -329.82728 0 Loop time of 0.335065 on 1 procs for 369 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 = -329.827014463 -329.827278162 -329.827278162 Force two-norm initial, final = 0.249095 1.28312e-05 Force max component initial, final = 0.238542 6.35399e-06 Final line search alpha, max atom move = 1 6.35399e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27594 | 0.27594 | 0.27594 | 0.0 | 82.35 Neigh | 0.014134 | 0.014134 | 0.014134 | 0.0 | 4.22 Comm | 0.010733 | 0.010733 | 0.010733 | 0.0 | 3.20 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.13 Other | | 0.03376 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1276701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276701 -329.85135 -329.85135 -121.63356 11.152423 -33.423327 -342.62977 -329.85135 0 1276800 -329.85214 -329.85214 0.55160761 -3.0670465 7.7998461 -3.0779768 -329.85214 0 1276900 -329.85214 -329.85214 -0.070174672 -0.53728018 0.57599828 -0.24924212 -329.85214 0 1277000 -329.85214 -329.85214 0.067360407 0.094933348 0.09456213 0.012585742 -329.85214 0 1277100 -329.85214 -329.85214 -0.0016135448 0.00030023628 -0.0018259413 -0.0033149293 -329.85214 0 1277118 -329.85214 -329.85214 -3.4633866e-06 1.1959584e-05 1.5055639e-05 -3.7405382e-05 -329.85214 0 Loop time of 0.479218 on 1 procs for 417 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 = -329.851348934 -329.852143596 -329.852143596 Force two-norm initial, final = 0.442914 9.23465e-08 Force max component initial, final = 0.425327 4.64349e-08 Final line search alpha, max atom move = 1 4.64349e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40288 | 0.40288 | 0.40288 | 0.0 | 84.07 Neigh | 0.020024 | 0.020024 | 0.020024 | 0.0 | 4.18 Comm | 0.011338 | 0.011338 | 0.011338 | 0.0 | 2.37 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.09 Other | | 0.04449 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1277118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277118 -329.88563 -329.88563 -168.26359 30.669503 -49.296448 -486.16382 -329.88563 0 1277200 -329.8872 -329.8872 -5.5124698 -7.2861618 12.892571 -22.143819 -329.8872 0 1277300 -329.88722 -329.88722 1.1485186 0.12633405 0.92450341 2.3947182 -329.88722 0 1277400 -329.88722 -329.88722 1.3734655 1.1504413 2.5445433 0.42541194 -329.88722 0 1277500 -329.88722 -329.88722 -0.025109177 -0.015255801 -0.14986213 0.089790398 -329.88722 0 1277600 -329.88722 -329.88722 -0.029321444 -0.026268407 0.0038639762 -0.065559902 -329.88722 0 1277700 -329.88722 -329.88722 0.0020376153 -0.0017441142 -0.0030978108 0.010954771 -329.88722 0 1277800 -329.88722 -329.88722 0.0001166039 -0.00040832431 0.0015399557 -0.00078181972 -329.88722 0 1277900 -329.88722 -329.88722 -6.3014958e-08 -7.157288e-07 6.0944702e-07 -8.2763098e-08 -329.88722 0 1277990 -329.88722 -329.88722 -2.7752343e-09 -2.9587134e-09 -3.6363056e-09 -1.730684e-09 -329.88722 0 Loop time of 0.723285 on 1 procs for 872 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885629465 -329.887224218 -329.887224218 Force two-norm initial, final = 0.628789 1.04913e-11 Force max component initial, final = 0.603439 4.51283e-12 Final line search alpha, max atom move = 1 4.51283e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60524 | 0.60524 | 0.60524 | 0.0 | 83.68 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.95 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.24 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.13 Other | | 0.07219 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 55 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 : 1277990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277990 -329.92955 -329.92955 -218.72183 34.293131 -64.280427 -626.1782 -329.92955 0 1278000 -329.93169 -329.93169 -76.196273 -202.45111 -34.977233 8.8395202 -329.93169 0 1278100 -329.93221 -329.93221 1.6272491 2.9587239 0.60856545 1.3144579 -329.93221 0 1278200 -329.93222 -329.93222 -0.73722079 -1.5929919 -0.58410433 -0.034566088 -329.93222 0 1278300 -329.93222 -329.93222 -0.45477066 -0.44645786 -0.69033738 -0.22751673 -329.93222 0 1278400 -329.93222 -329.93222 0.16324378 0.17466381 0.21906641 0.096001132 -329.93222 0 1278500 -329.93222 -329.93222 0.058420757 0.068423093 0.088594686 0.018244493 -329.93222 0 1278600 -329.93222 -329.93222 0.090725308 0.13239974 0.16536924 -0.025593055 -329.93222 0 1278700 -329.93222 -329.93222 0.0026492882 -0.038326163 0.031606918 0.01466711 -329.93222 0 1278800 -329.93222 -329.93222 0.011353567 0.015181207 0.011023202 0.0078562924 -329.93222 0 1278818 -329.93222 -329.93222 0.00015387568 -0.00038007546 0.00051475846 0.00032694403 -329.93222 0 Loop time of 0.901006 on 1 procs for 828 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929554833 -329.932224192 -329.932224192 Force two-norm initial, final = 0.808961 1.92505e-06 Force max component initial, final = 0.777111 6.38716e-07 Final line search alpha, max atom move = 1 6.38716e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70383 | 0.70383 | 0.70383 | 0.0 | 78.12 Neigh | 0.033678 | 0.033678 | 0.033678 | 0.0 | 3.74 Comm | 0.022587 | 0.022587 | 0.022587 | 0.0 | 2.51 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.01651 | 0.01651 | 0.01651 | 0.0 | 1.83 Other | | 0.1242 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 80 Dangerous builds = 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 : 1278818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278818 -329.98306 -329.98306 -264.66575 34.308471 -74.424714 -753.881 -329.98306 0 1278900 -329.98693 -329.98693 -3.3396035 -13.651881 15.530856 -11.897786 -329.98693 0 1279000 -329.98699 -329.98699 -0.12852906 -0.057661665 0.04542401 -0.37334953 -329.98699 0 1279100 -329.98699 -329.98699 0.33324076 0.22915893 0.41222838 0.35833497 -329.98699 0 1279200 -329.98699 -329.98699 0.10881474 0.89000945 -0.21034169 -0.35322353 -329.98699 0 1279300 -329.98699 -329.98699 0.19545531 0.16075341 0.21363169 0.21198082 -329.98699 0 1279400 -329.98699 -329.98699 0.50722532 0.57293441 0.41492444 0.53381711 -329.98699 0 1279500 -329.98699 -329.98699 0.009300339 0.021573564 0.010554856 -0.0042274032 -329.98699 0 1279600 -329.98699 -329.98699 0.014843577 0.012198555 0.016735734 0.015596443 -329.98699 0 1279679 -329.98699 -329.98699 -0.0038617512 -0.017875342 -0.011592785 0.017882873 -329.98699 0 Loop time of 0.763853 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.983056733 -329.986987956 -329.986987956 Force two-norm initial, final = 0.972631 3.87924e-05 Force max component initial, final = 0.935411 2.21914e-05 Final line search alpha, max atom move = 1 2.21914e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61947 | 0.61947 | 0.61947 | 0.0 | 81.10 Neigh | 0.043456 | 0.043456 | 0.043456 | 0.0 | 5.69 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 3.23 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.12 Other | | 0.07516 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279679 -330.04533 -330.04533 -293.67839 47.14992 -76.501879 -851.6832 -330.04533 0 1279700 -330.05001 -330.05001 -162.34863 -65.777392 -158.07542 -263.19307 -330.05001 0 1279800 -330.05045 -330.05045 -5.5620576 10.144852 -11.599333 -15.231692 -330.05045 0 1279900 -330.05048 -330.05048 0.13948312 1.2440546 -1.0297588 0.20415355 -330.05048 0 1280000 -330.05048 -330.05048 -0.28083663 0.48601917 -0.58411775 -0.7444113 -330.05048 0 1280100 -330.05048 -330.05048 0.025941954 0.32102198 -0.16404265 -0.079153472 -330.05048 0 1280200 -330.05048 -330.05048 0.053226792 -0.018540874 0.087354051 0.090867198 -330.05048 0 1280300 -330.05048 -330.05048 0.0035983456 0.0052808051 0.004116646 0.0013975857 -330.05048 0 1280400 -330.05048 -330.05048 -0.00015851718 0.00046267489 -0.00072349469 -0.00021473173 -330.05048 0 1280500 -330.05048 -330.05048 -3.3249178e-07 9.7156284e-07 -1.1112018e-06 -8.5783637e-07 -330.05048 0 1280600 -330.05048 -330.05048 -1.622187e-09 -2.6497128e-08 3.4996911e-08 -1.3366344e-08 -330.05048 0 1280625 -330.05048 -330.05048 -4.6114618e-09 -3.6187051e-09 -5.2446306e-09 -4.9710497e-09 -330.05048 0 Loop time of 1.12284 on 1 procs for 946 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.045329642 -330.050479176 -330.050479176 Force two-norm initial, final = 1.09839 1.12497e-11 Force max component initial, final = 1.05651 6.50433e-12 Final line search alpha, max atom move = 1 6.50433e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93999 | 0.93999 | 0.93999 | 0.0 | 83.71 Neigh | 0.047001 | 0.047001 | 0.047001 | 0.0 | 4.19 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 2.37 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.09 Other | | 0.1082 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280625 -330.11392 -330.11392 -303.62959 65.458713 -72.518227 -903.82924 -330.11392 0 1280700 -330.11989 -330.11989 -13.646599 -30.128304 6.0646422 -16.876136 -330.11989 0 1280800 -330.11997 -330.11997 0.79549435 -0.14543692 3.5300982 -0.99817826 -330.11997 0 1280900 -330.11997 -330.11997 0.56447051 1.1419005 0.60001752 -0.048506465 -330.11997 0 1281000 -330.11997 -330.11997 0.10284388 0.10346583 0.11304726 0.092018543 -330.11997 0 1281100 -330.11997 -330.11997 0.0011344123 -0.003970153 0.00043086551 0.0069425244 -330.11997 0 1281200 -330.11997 -330.11997 0.00016610703 -8.7823961e-05 0.00031612965 0.00027001541 -330.11997 0 1281300 -330.11997 -330.11997 2.1639517e-05 1.9565304e-05 2.6592176e-05 1.8761071e-05 -330.11997 0 1281400 -330.11997 -330.11997 -1.1559592e-07 -2.0901157e-07 -1.9626835e-08 -1.1814934e-07 -330.11997 0 1281460 -330.11997 -330.11997 -7.3549257e-09 -7.4170216e-09 -9.8725873e-09 -4.7751682e-09 -330.11997 0 Loop time of 0.851025 on 1 procs for 835 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113917491 -330.119969545 -330.119969545 Force two-norm initial, final = 1.16678 1.82624e-11 Force max component initial, final = 1.1209 1.22407e-11 Final line search alpha, max atom move = 1 1.22407e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67379 | 0.67379 | 0.67379 | 0.0 | 79.17 Neigh | 0.043216 | 0.043216 | 0.043216 | 0.0 | 5.08 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 2.76 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.10 Other | | 0.1094 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281460 -330.18452 -330.18452 -298.79106 72.139149 -66.540619 -901.97172 -330.18452 0 1281500 -330.19068 -330.19068 50.75337 111.59814 61.227822 -20.565853 -330.19068 0 1281600 -330.19093 -330.19093 2.6310485 1.4426687 3.1392452 3.3112315 -330.19093 0 1281700 -330.19093 -330.19093 0.85865031 0.97172711 0.14063428 1.4635895 -330.19093 0 1281800 -330.19093 -330.19093 0.69913001 0.48986015 0.72778958 0.87974032 -330.19093 0 1281900 -330.19093 -330.19093 -0.0035405392 0.005650756 -0.028824776 0.012552403 -330.19093 0 1282000 -330.19093 -330.19093 -0.020199825 -0.020204497 -0.021836841 -0.018558136 -330.19093 0 1282100 -330.19093 -330.19093 3.4268955e-05 4.4478467e-05 2.1195998e-05 3.7132399e-05 -330.19093 0 1282165 -330.19093 -330.19093 7.8873439e-08 8.2627511e-08 7.8050859e-08 7.5941947e-08 -330.19093 0 Loop time of 0.73767 on 1 procs for 705 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.184516336 -330.190930197 -330.190930197 Force two-norm initial, final = 1.16619 1.04464e-08 Force max component initial, final = 1.11831 2.78842e-09 Final line search alpha, max atom move = 1 2.78842e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59569 | 0.59569 | 0.59569 | 0.0 | 80.75 Neigh | 0.048212 | 0.048212 | 0.048212 | 0.0 | 6.54 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 2.99 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Other | | 0.07069 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282165 -330.25119 -330.25119 -280.38816 60.013531 -59.808645 -841.36935 -330.25119 0 1282200 -330.25691 -330.25691 23.199493 73.312369 18.007762 -21.721651 -330.25691 0 1282300 -330.25722 -330.25722 -6.0651777 -7.4188508 -0.7473734 -10.029309 -330.25722 0 1282400 -330.25724 -330.25724 1.0456512 1.9694907 1.766869 -0.59940625 -330.25724 0 1282500 -330.25724 -330.25724 1.5735204 1.6740819 -0.40893632 3.4554154 -330.25724 0 1282600 -330.25724 -330.25724 -0.0099302375 -0.026217933 -0.016189927 0.012617148 -330.25724 0 1282700 -330.25724 -330.25724 1.4052688e-05 -0.0010731231 0.0031326367 -0.0020173555 -330.25724 0 1282712 -330.25724 -330.25724 9.0282431e-06 5.3483877e-05 6.4620874e-05 -9.1020021e-05 -330.25724 0 Loop time of 0.714429 on 1 procs for 547 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 = -330.251193241 -330.257236634 -330.257236634 Force two-norm initial, final = 1.08893 4.67443e-07 Force max component initial, final = 1.0429 1.12849e-07 Final line search alpha, max atom move = 1 1.12849e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56113 | 0.56113 | 0.56113 | 0.0 | 78.54 Neigh | 0.053213 | 0.053213 | 0.053213 | 0.0 | 7.45 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 2.62 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.012981 | 0.012981 | 0.012981 | 0.0 | 1.82 Other | | 0.06824 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282712 -330.30678 -330.30678 -243.26645 31.251576 -51.480847 -709.57009 -330.30678 0 1282800 -330.31148 -330.31148 7.8147935 6.8352147 7.495634 9.1135318 -330.31148 0 1282900 -330.31153 -330.31153 -0.97014808 0.36371141 -0.99881448 -2.2753412 -330.31153 0 1283000 -330.31154 -330.31154 0.037956604 0.43153478 -0.22262188 -0.09504309 -330.31154 0 1283100 -330.31154 -330.31154 0.031217702 -0.14425996 -0.3126421 0.55055516 -330.31154 0 1283200 -330.31154 -330.31154 -0.047674476 -0.094168744 -0.010489396 -0.038365288 -330.31154 0 1283300 -330.31154 -330.31154 -0.0082359568 -0.0077698294 -0.0045143564 -0.012423685 -330.31154 0 1283400 -330.31154 -330.31154 -4.805125e-05 0.00028936936 -0.00017798259 -0.00025554052 -330.31154 0 1283500 -330.31154 -330.31154 2.4785024e-08 6.2234541e-08 9.6396618e-08 -8.4276088e-08 -330.31154 0 1283600 -330.31154 -330.31154 -2.3428477e-09 -7.8805323e-09 -1.4765809e-09 2.3285701e-09 -330.31154 0 Loop time of 0.897945 on 1 procs for 888 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 = -330.306780099 -330.311535999 -330.311535999 Force two-norm initial, final = 0.918735 1.06081e-11 Force max component initial, final = 0.879327 9.76141e-12 Final line search alpha, max atom move = 1 9.76141e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70968 | 0.70968 | 0.70968 | 0.0 | 79.03 Neigh | 0.070994 | 0.070994 | 0.070994 | 0.0 | 7.91 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 2.77 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.11 Other | | 0.09129 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283600 -330.34373 -330.34373 -172.01517 -1.2036744 -37.799005 -477.04283 -330.34373 0 1283700 -330.34623 -330.34623 -1.8359941 -1.7703691 -4.3259253 0.58831202 -330.34623 0 1283800 -330.34625 -330.34625 -0.40080024 -0.86035646 -0.12350026 -0.218544 -330.34625 0 1283900 -330.34625 -330.34625 -0.38944969 -0.064396223 -0.79398047 -0.30997237 -330.34625 0 1284000 -330.34625 -330.34625 -0.24329754 -0.27273353 -0.24806374 -0.20909534 -330.34625 0 1284100 -330.34625 -330.34625 -0.080008236 -0.08339298 -0.047051054 -0.10958067 -330.34625 0 1284200 -330.34625 -330.34625 -0.13838351 0.034291927 -0.21241008 -0.23703238 -330.34625 0 1284300 -330.34625 -330.34625 -0.30596385 -0.50188072 -0.18184199 -0.23416885 -330.34625 0 1284400 -330.34625 -330.34625 -0.0023591103 -0.0052947155 0.0016525027 -0.003435118 -330.34625 0 1284500 -330.34625 -330.34625 -7.7884696e-05 0.0006390587 -0.00023913725 -0.00063357553 -330.34625 0 1284600 -330.34625 -330.34625 -6.2259196e-06 5.2063265e-05 -5.7052956e-05 -1.3688069e-05 -330.34625 0 1284700 -330.34625 -330.34625 -6.22906e-08 -9.0280992e-07 -9.722154e-07 1.6881535e-06 -330.34625 0 1284767 -330.34625 -330.34625 -1.0613623e-07 -1.685535e-07 -9.2253899e-08 -5.7601286e-08 -330.34625 0 Loop time of 1.1515 on 1 procs for 1167 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343732424 -330.346248243 -330.346248243 Force two-norm initial, final = 0.619027 2.48984e-10 Force max component initial, final = 0.591044 2.08764e-10 Final line search alpha, max atom move = 1 2.08764e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97986 | 0.97986 | 0.97986 | 0.0 | 85.09 Neigh | 0.02899 | 0.02899 | 0.02899 | 0.0 | 2.52 Comm | 0.030856 | 0.030856 | 0.030856 | 0.0 | 2.68 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.10 Other | | 0.1104 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284767 -330.35601 -330.35601 -43.807215 -12.114084 -11.378161 -107.9294 -330.35601 0 1284800 -330.35633 -330.35633 -6.9135528 -3.7022891 -6.681853 -10.356516 -330.35633 0 1284900 -330.35636 -330.35636 -3.2518325 -3.917405 1.7606698 -7.5987622 -330.35636 0 1285000 -330.35636 -330.35636 0.65218855 -0.28703162 0.72513709 1.5184602 -330.35636 0 1285100 -330.35636 -330.35636 0.2863355 0.26789622 -0.10390842 0.6950187 -330.35636 0 1285200 -330.35636 -330.35636 0.0061184095 0.57148205 -0.49215649 -0.060970328 -330.35636 0 1285300 -330.35636 -330.35636 0.021028963 0.022877938 0.0091615435 0.031047406 -330.35636 0 1285400 -330.35636 -330.35636 -0.0092107873 -0.011747622 -0.010202828 -0.0056819124 -330.35636 0 1285500 -330.35636 -330.35636 -0.0002988387 -0.00028558386 -0.00030775389 -0.00030317834 -330.35636 0 1285600 -330.35636 -330.35636 4.3092084e-08 -4.1575516e-07 4.1869261e-07 1.263388e-07 -330.35636 0 1285646 -330.35636 -330.35636 2.5379614e-10 -1.3595652e-09 5.88567e-10 1.5323866e-09 -330.35636 0 Loop time of 0.654724 on 1 procs for 879 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356007657 -330.356359523 -330.356359523 Force two-norm initial, final = 0.150154 3.53154e-12 Force max component initial, final = 0.133699 1.89832e-12 Final line search alpha, max atom move = 1 1.89832e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55472 | 0.55472 | 0.55472 | 0.0 | 84.73 Neigh | 0.016985 | 0.016985 | 0.016985 | 0.0 | 2.59 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 3.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.12 Other | | 0.06178 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 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 : 1285646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285646 -330.33979 -330.33979 148.30232 5.7311712 35.609989 403.56579 -330.33979 0 1285700 -330.34115 -330.34115 -0.86770156 0.93044365 -3.6872551 0.15370678 -330.34115 0 1285800 -330.34119 -330.34119 2.8009917 5.9822784 -1.026144 3.4468408 -330.34119 0 1285900 -330.34119 -330.34119 0.1464334 0.19278953 0.051646651 0.19486403 -330.34119 0 1286000 -330.34119 -330.34119 -0.15313533 -0.10497587 -0.1974505 -0.15697961 -330.34119 0 1286100 -330.34119 -330.34119 0.00011900412 0.00015774792 1.4710033e-05 0.00018455441 -330.34119 0 1286190 -330.34119 -330.34119 -3.9885364e-07 2.1665615e-05 2.6193542e-06 -2.548153e-05 -330.34119 0 Loop time of 0.448368 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339791261 -330.341190389 -330.341190389 Force two-norm initial, final = 0.523381 4.25191e-08 Force max component initial, final = 0.4999 3.15607e-08 Final line search alpha, max atom move = 1 3.15607e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36668 | 0.36668 | 0.36668 | 0.0 | 81.78 Neigh | 0.02186 | 0.02186 | 0.02186 | 0.0 | 4.88 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 3.18 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.13 Other | | 0.04494 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1286190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286190 -330.29982 -330.29982 257.77386 -22.330743 70.424953 725.22736 -330.29982 0 1286200 -330.30319 -330.30319 69.514241 -195.4259 177.22301 226.74562 -330.30319 0 1286300 -330.30374 -330.30374 -0.66460415 1.7898599 -3.3474007 -0.43627164 -330.30374 0 1286400 -330.30374 -330.30374 0.44886417 0.90869625 -0.2461817 0.68407796 -330.30374 0 1286500 -330.30374 -330.30374 0.7443892 0.20086134 1.1723647 0.85994154 -330.30374 0 1286600 -330.30374 -330.30374 0.01294108 0.078586313 0.078702758 -0.11846583 -330.30374 0 1286700 -330.30374 -330.30374 0.098311194 0.073332651 0.093842482 0.12775845 -330.30374 0 1286800 -330.30374 -330.30374 0.0018598593 0.001748006 0.0016032819 0.00222829 -330.30374 0 1286852 -330.30374 -330.30374 6.7258277e-05 6.2777044e-05 8.2952823e-05 5.6044964e-05 -330.30374 0 Loop time of 0.519295 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.299823676 -330.303741159 -330.303741159 Force two-norm initial, final = 0.939706 1.51576e-07 Force max component initial, final = 0.898447 1.02782e-07 Final line search alpha, max atom move = 1 1.02782e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4283 | 0.4283 | 0.4283 | 0.0 | 82.48 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 4.69 Comm | 0.016394 | 0.016394 | 0.016394 | 0.0 | 3.16 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.12 Other | | 0.04951 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286852 -330.24503 -330.24503 303.43541 -62.757895 91.643316 881.4208 -330.24503 0 1286900 -330.25039 -330.25039 -4.6945436 -18.433274 10.926666 -6.5770225 -330.25039 0 1287000 -330.25053 -330.25053 -1.5424941 -1.2965033 0.67110127 -4.0020801 -330.25053 0 1287100 -330.25053 -330.25053 -0.43423727 0.25702543 -0.51420045 -1.0455368 -330.25053 0 1287200 -330.25053 -330.25053 -0.12931727 -0.2619573 -0.205132 0.079137478 -330.25053 0 1287281 -330.25053 -330.25053 0.00032844514 -0.0014644051 -0.00082856841 0.003278309 -330.25053 0 Loop time of 0.335043 on 1 procs for 429 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.245032793 -330.250531476 -330.250531476 Force two-norm initial, final = 1.14499 1.66878e-05 Force max component initial, final = 1.09214 4.06119e-06 Final line search alpha, max atom move = 1 4.06119e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26975 | 0.26975 | 0.26975 | 0.0 | 80.51 Neigh | 0.023874 | 0.023874 | 0.023874 | 0.0 | 7.13 Comm | 0.01085 | 0.01085 | 0.01085 | 0.0 | 3.24 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.12 Other | | 0.0301 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287281 -330.18259 -330.18259 317.19417 -91.463615 103.15355 939.89258 -330.18259 0 1287300 -330.18814 -330.18814 -11.268576 -15.605159 -21.491267 3.2906977 -330.18814 0 1287400 -330.18861 -330.18861 -11.999985 -21.746351 -13.734346 -0.51925726 -330.18861 0 1287500 -330.18862 -330.18862 -1.5277768 -2.1115222 -1.360887 -1.1109213 -330.18862 0 1287600 -330.18862 -330.18862 -0.017680488 -0.080230849 0.049628856 -0.022439471 -330.18862 0 1287700 -330.18862 -330.18862 9.7727302e-05 9.7322165e-05 9.4015798e-05 0.00010184394 -330.18862 0 1287800 -330.18862 -330.18862 4.3641303e-09 8.4075244e-07 -8.3521363e-07 7.5535803e-09 -330.18862 0 1287880 -330.18862 -330.18862 -3.9073758e-09 5.8495549e-09 -8.9165052e-09 -8.6551771e-09 -330.18862 0 Loop time of 0.619426 on 1 procs for 599 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182593247 -330.188620148 -330.188620148 Force two-norm initial, final = 1.22367 2.79061e-11 Force max component initial, final = 1.16484 1.10523e-11 Final line search alpha, max atom move = 1 1.10523e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51562 | 0.51562 | 0.51562 | 0.0 | 83.24 Neigh | 0.032183 | 0.032183 | 0.032183 | 0.0 | 5.20 Comm | 0.015474 | 0.015474 | 0.015474 | 0.0 | 2.50 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.09 Other | | 0.05549 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287880 -330.11839 -330.11839 313.06412 -100.85949 107.14819 932.90366 -330.11839 0 1287900 -330.12369 -330.12369 36.257347 -0.29367735 40.565607 68.500111 -330.12369 0 1288000 -330.12414 -330.12414 5.1665538 -0.52006969 -4.7678567 20.787588 -330.12414 0 1288100 -330.12414 -330.12414 -0.25800331 -0.87418285 -2.5203779 2.6205508 -330.12414 0 1288200 -330.12415 -330.12415 0.021827577 0.017227163 -0.09753096 0.14578653 -330.12415 0 1288300 -330.12415 -330.12415 -0.0002007053 -0.00066327503 -0.0010159792 0.0010771383 -330.12415 0 1288400 -330.12415 -330.12415 -8.8339442e-06 6.0814647e-06 7.2140079e-06 -3.9797305e-05 -330.12415 0 1288500 -330.12415 -330.12415 -5.9443428e-07 -6.7594528e-07 -4.8258062e-07 -6.2477695e-07 -330.12415 0 1288540 -330.12415 -330.12415 -1.2841617e-07 -1.2138253e-07 -1.4937097e-07 -1.1449502e-07 -330.12415 0 Loop time of 1.17995 on 1 procs for 660 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.11839035 -330.124145323 -330.124145323 Force two-norm initial, final = 1.21564 3.00907e-10 Force max component initial, final = 1.15643 1.85192e-10 Final line search alpha, max atom move = 1 1.85192e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94207 | 0.94207 | 0.94207 | 0.0 | 79.84 Neigh | 0.095173 | 0.095173 | 0.095173 | 0.0 | 8.07 Comm | 0.03105 | 0.03105 | 0.03105 | 0.0 | 2.63 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1108 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288540 -330.0571 -330.0571 298.35676 -89.558212 106.07925 878.54926 -330.0571 0 1288600 -330.06199 -330.06199 -42.427512 -34.133714 -37.399667 -55.749156 -330.06199 0 1288700 -330.06207 -330.06207 5.0737954 10.549656 2.2634569 2.408273 -330.06207 0 1288800 -330.06207 -330.06207 0.77772757 0.10619939 1.6234674 0.60351594 -330.06207 0 1288900 -330.06207 -330.06207 -0.11669025 -0.74720535 0.41775616 -0.020621548 -330.06207 0 1289000 -330.06207 -330.06207 -0.007411171 -0.0012001317 -0.0019090623 -0.019124319 -330.06207 0 1289100 -330.06207 -330.06207 -0.000442529 -0.0076694971 -0.0045534097 0.01089532 -330.06207 0 1289200 -330.06207 -330.06207 0.00043120108 0.0003228292 0.00070739773 0.00026337631 -330.06207 0 1289300 -330.06207 -330.06207 -1.0514643e-05 6.7359229e-05 0.00020460501 -0.00030350817 -330.06207 0 1289400 -330.06207 -330.06207 1.9073799e-09 -2.7604488e-09 4.8445398e-10 7.9981347e-09 -330.06207 0 1289409 -330.06207 -330.06207 -1.0469609e-09 -9.985082e-09 -1.0119434e-08 1.6963633e-08 -330.06207 0 Loop time of 0.977278 on 1 procs for 869 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057095118 -330.062069057 -330.062069057 Force two-norm initial, final = 1.14398 3.09442e-11 Force max component initial, final = 1.08929 2.10296e-11 Final line search alpha, max atom move = 1 2.10296e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77905 | 0.77905 | 0.77905 | 0.0 | 79.72 Neigh | 0.072479 | 0.072479 | 0.072479 | 0.0 | 7.42 Comm | 0.040853 | 0.040853 | 0.040853 | 0.0 | 4.18 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.11 Other | | 0.08368 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289409 -330.00223 -330.00223 273.25845 -67.24299 99.792165 787.22616 -330.00223 0 1289500 -330.00613 -330.00613 3.1046739 2.7774532 2.6428439 3.8937247 -330.00613 0 1289600 -330.00614 -330.00614 -0.90383281 -4.2291064 2.2592158 -0.7416078 -330.00614 0 1289700 -330.00615 -330.00615 0.30396994 0.37797342 0.47410654 0.059829854 -330.00615 0 1289800 -330.00615 -330.00615 -0.030866597 -0.043557096 0.01955734 -0.068600036 -330.00615 0 1289900 -330.00615 -330.00615 -0.073987848 -0.041468204 -0.1078599 -0.072635439 -330.00615 0 1290000 -330.00615 -330.00615 -0.0016648544 0.0017669066 -0.004151898 -0.0026095718 -330.00615 0 1290100 -330.00615 -330.00615 -0.030243575 -0.032541404 -0.024232144 -0.033957177 -330.00615 0 1290200 -330.00615 -330.00615 -2.737828e-06 -3.8102084e-05 -0.00011865051 0.00014853912 -330.00615 0 1290300 -330.00615 -330.00615 2.0315392e-08 1.836666e-07 -4.6130514e-08 -7.6589911e-08 -330.00615 0 1290340 -330.00615 -330.00615 3.6942555e-09 2.0599103e-09 7.2179203e-09 1.804936e-09 -330.00615 0 Loop time of 0.90002 on 1 procs for 931 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.002230289 -330.006145311 -330.006145311 Force two-norm initial, final = 1.02353 1.24378e-11 Force max component initial, final = 0.976281 8.95296e-12 Final line search alpha, max atom move = 1 8.95296e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75241 | 0.75241 | 0.75241 | 0.0 | 83.60 Neigh | 0.030455 | 0.030455 | 0.030455 | 0.0 | 3.38 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 3.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.12 Other | | 0.08851 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290340 -329.95599 -329.95599 234.07709 -50.151314 86.225319 666.15727 -329.95599 0 1290400 -329.95871 -329.95871 11.108946 -2.0545837 3.4624416 31.918979 -329.95871 0 1290500 -329.95875 -329.95875 -1.5313281 -2.5880824 -1.2273879 -0.77851394 -329.95875 0 1290600 -329.95875 -329.95875 0.61225651 0.1238687 0.83687855 0.87602226 -329.95875 0 1290700 -329.95875 -329.95875 -0.015798663 -0.0048085303 0.0028376529 -0.04542511 -329.95875 0 1290800 -329.95875 -329.95875 -0.0030313573 0.0060912022 0.0020449252 -0.017230199 -329.95875 0 1290900 -329.95875 -329.95875 -3.5212093e-05 -3.0070368e-05 -3.5774984e-05 -3.9790928e-05 -329.95875 0 1291000 -329.95875 -329.95875 -7.1141287e-06 -6.1834667e-06 -6.9118559e-06 -8.2470634e-06 -329.95875 0 1291078 -329.95875 -329.95875 -2.5720371e-09 -7.9048057e-09 4.1123608e-09 -3.9236664e-09 -329.95875 0 Loop time of 0.750444 on 1 procs for 738 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.955990139 -329.958751386 -329.958751386 Force two-norm initial, final = 0.865054 3.736e-11 Force max component initial, final = 0.826314 9.80817e-12 Final line search alpha, max atom move = 1 9.80817e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61945 | 0.61945 | 0.61945 | 0.0 | 82.54 Neigh | 0.025215 | 0.025215 | 0.025215 | 0.0 | 3.36 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 2.92 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.12 Other | | 0.08286 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291078 -329.91935 -329.91935 185.5223 -36.409367 66.952346 526.02392 -329.91935 0 1291100 -329.92091 -329.92091 4.4146662 104.62286 -56.813032 -34.565834 -329.92091 0 1291200 -329.92105 -329.92105 -1.432355 -1.7527678 2.1281719 -4.6724691 -329.92105 0 1291300 -329.92105 -329.92105 -0.51743463 -2.417778 1.8872613 -1.0217872 -329.92105 0 1291400 -329.92105 -329.92105 0.32286596 0.19616161 0.54740527 0.22503099 -329.92105 0 1291500 -329.92105 -329.92105 0.20243449 0.23974288 0.20521173 0.16234886 -329.92105 0 1291600 -329.92105 -329.92105 -0.00013485678 0.0084816314 -0.0037336122 -0.0051525896 -329.92105 0 1291700 -329.92105 -329.92105 -0.0018083147 0.0041815193 -0.0049082699 -0.0046981935 -329.92105 0 1291800 -329.92105 -329.92105 2.6749013e-06 0.00015110398 0.00017284908 -0.00031592836 -329.92105 0 1291900 -329.92105 -329.92105 -1.7322284e-08 -1.5258003e-07 -1.791821e-07 2.7979527e-07 -329.92105 0 1291989 -329.92105 -329.92105 -1.4181817e-09 -1.1515128e-09 -1.1350218e-09 -1.9680105e-09 -329.92105 0 Loop time of 0.879613 on 1 procs for 911 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 = -329.919350732 -329.9210518 -329.9210518 Force two-norm initial, final = 0.682034 4.98705e-12 Force max component initial, final = 0.652614 2.44147e-12 Final line search alpha, max atom move = 1 2.44147e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73816 | 0.73816 | 0.73816 | 0.0 | 83.92 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.95 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 2.97 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.12 Other | | 0.08817 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1291989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291989 -329.89291 -329.89291 136.84112 -13.639637 46.429223 377.73379 -329.89291 0 1292000 -329.89366 -329.89366 77.259507 58.156204 78.400311 95.222006 -329.89366 0 1292100 -329.89377 -329.89377 -6.4336431 -7.4601257 -1.5054665 -10.335337 -329.89377 0 1292200 -329.89378 -329.89378 -1.449369 -1.9548079 -2.3831364 -0.010162806 -329.89378 0 1292300 -329.89378 -329.89378 -1.3451868 -1.6668939 0.28849792 -2.6571644 -329.89378 0 1292400 -329.89378 -329.89378 -0.90063849 -0.98750395 -1.5915895 -0.12282204 -329.89378 0 1292500 -329.89378 -329.89378 -0.072766976 -0.035326206 -0.055213368 -0.12776135 -329.89378 0 1292571 -329.89378 -329.89378 0.0096414134 0.00026485758 0.002880061 0.025779322 -329.89378 0 Loop time of 0.706761 on 1 procs for 582 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892912229 -329.893780208 -329.893780208 Force two-norm initial, final = 0.488236 4.11334e-05 Force max component initial, final = 0.468709 3.1987e-05 Final line search alpha, max atom move = 1 3.1987e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60089 | 0.60089 | 0.60089 | 0.0 | 85.02 Neigh | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.23 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 2.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.09 Other | | 0.06598 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1292571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292571 -329.87746 -329.87746 85.53065 7.0634092 26.724062 222.80448 -329.87746 0 1292600 -329.87775 -329.87775 -2.812654 2.5203837 -15.395423 4.437077 -329.87775 0 1292700 -329.87776 -329.87776 -1.9409342 -2.1763834 0.21290743 -3.8593267 -329.87776 0 1292800 -329.87776 -329.87776 0.29696586 0.26023479 0.30403878 0.32662402 -329.87776 0 1292900 -329.87776 -329.87776 0.082269434 0.10517223 0.10508205 0.036554014 -329.87776 0 1293000 -329.87776 -329.87776 -0.033040873 -0.090432131 -0.0094911177 0.00080063008 -329.87776 0 1293100 -329.87776 -329.87776 0.011050064 0.012805707 0.0083347058 0.01200978 -329.87776 0 1293101 -329.87776 -329.87776 -0.0037207496 0.013821014 -0.0091735039 -0.015809759 -329.87776 0 Loop time of 0.585586 on 1 procs for 530 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 = -329.877460321 -329.877760514 -329.877760514 Force two-norm initial, final = 0.287484 3.07405e-05 Force max component initial, final = 0.276499 1.96195e-05 Final line search alpha, max atom move = 1 1.96195e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48993 | 0.48993 | 0.48993 | 0.0 | 83.67 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 5.93 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 2.59 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04508 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 1293101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293101 -329.8736 -329.8736 23.792365 4.7041636 7.4230194 59.249911 -329.8736 0 1293200 -329.87363 -329.87363 -0.061096206 0.76043105 -0.59488045 -0.34883922 -329.87363 0 1293300 -329.87363 -329.87363 0.136682 0.035443508 0.32952044 0.045082046 -329.87363 0 1293357 -329.87363 -329.87363 -0.056290764 -0.045867552 -0.06514648 -0.05785826 -329.87363 0 Loop time of 0.234958 on 1 procs for 256 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 = -329.87360129 -329.873630965 -329.873630965 Force two-norm initial, final = 0.0773312 0.000141985 Force max component initial, final = 0.0735342 8.08545e-05 Final line search alpha, max atom move = 1 8.08545e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19821 | 0.19821 | 0.19821 | 0.0 | 84.36 Neigh | 0.0068617 | 0.0068617 | 0.0068617 | 0.0 | 2.92 Comm | 0.0071461 | 0.0071461 | 0.0071461 | 0.0 | 3.04 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.12 Other | | 0.02241 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1293357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293357 -329.88137 -329.88137 -41.261096 -6.9392325 -11.860192 -104.98386 -329.88137 0 1293400 -329.88147 -329.88147 0.08213911 -0.47119507 -0.014353415 0.73196582 -329.88147 0 1293500 -329.88147 -329.88147 1.025781 1.7773995 0.47856455 0.82137906 -329.88147 0 1293600 -329.88147 -329.88147 0.07014988 3.3036754e-05 0.22381373 -0.013397131 -329.88147 0 1293700 -329.88147 -329.88147 0.19756392 0.28606243 0.08667765 0.2199517 -329.88147 0 1293800 -329.88147 -329.88147 -0.00065977771 -4.7176815e-05 -0.0011189863 -0.00081316999 -329.88147 0 1293856 -329.88147 -329.88147 6.3833402e-06 3.6695411e-06 7.6866011e-06 7.7938783e-06 -329.88147 0 Loop time of 0.408157 on 1 procs for 499 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.881369238 -329.881468862 -329.881468862 Force two-norm initial, final = 0.138135 2.8492e-08 Force max component initial, final = 0.130297 9.67308e-09 Final line search alpha, max atom move = 1 9.67308e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3465 | 0.3465 | 0.3465 | 0.0 | 84.89 Neigh | 0.0062993 | 0.0062993 | 0.0062993 | 0.0 | 1.54 Comm | 0.012811 | 0.012811 | 0.012811 | 0.0 | 3.14 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.13 Other | | 0.04191 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 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 : 1293856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293856 -329.90027 -329.90027 -96.482014 0.84740165 -31.016558 -259.27689 -329.90027 0 1293900 -329.90074 -329.90074 -0.35240752 -1.2538583 0.80453249 -0.60789673 -329.90074 0 1294000 -329.90075 -329.90075 -0.45184082 -0.081047661 -0.73865317 -0.53582163 -329.90075 0 1294100 -329.90075 -329.90075 -0.30387389 0.035994584 -0.55962462 -0.38799162 -329.90075 0 1294200 -329.90075 -329.90075 -0.24907804 -0.022247737 -0.55981321 -0.16517318 -329.90075 0 1294300 -329.90075 -329.90075 0.00057988054 -0.012182426 0.01643956 -0.0025174918 -329.90075 0 1294332 -329.90075 -329.90075 0.0010720108 -0.0021059382 0.0081437538 -0.0028217832 -329.90075 0 Loop time of 0.408937 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900267763 -329.900754831 -329.900754831 Force two-norm initial, final = 0.33677 1.43016e-05 Force max component initial, final = 0.32178 1.0106e-05 Final line search alpha, max atom move = 1 1.0106e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33084 | 0.33084 | 0.33084 | 0.0 | 80.90 Neigh | 0.02261 | 0.02261 | 0.02261 | 0.0 | 5.53 Comm | 0.013681 | 0.013681 | 0.013681 | 0.0 | 3.35 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.13 Other | | 0.04115 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1294332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294332 -329.92953 -329.92953 -144.83431 20.757535 -50.749224 -404.51123 -329.92953 0 1294400 -329.93067 -329.93067 -4.0783978 -6.571786 -2.6645188 -2.9988884 -329.93067 0 1294500 -329.93068 -329.93068 0.28712157 0.45065837 0.36313826 0.047568071 -329.93068 0 1294600 -329.93068 -329.93068 0.51833553 0.96624607 0.92500096 -0.33624045 -329.93068 0 1294700 -329.93068 -329.93068 0.048733315 0.096482267 -0.64995447 0.69967215 -329.93068 0 1294800 -329.93068 -329.93068 0.013024109 0.0076883107 0.0073005123 0.024083505 -329.93068 0 1294900 -329.93068 -329.93068 -0.00026116114 -2.0642867e-05 -1.0042039e-05 -0.00075279852 -329.93068 0 1295000 -329.93068 -329.93068 -4.3797584e-06 2.9227362e-05 -0.00011571565 7.3349011e-05 -329.93068 0 1295041 -329.93068 -329.93068 -1.6965693e-07 -4.6354875e-07 1.0251643e-07 -1.4793848e-07 -329.93068 0 Loop time of 0.691618 on 1 procs for 709 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929534502 -329.930682617 -329.930682617 Force two-norm initial, final = 0.525092 1.05053e-08 Force max component initial, final = 0.501982 2.74816e-09 Final line search alpha, max atom move = 1 2.74816e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57844 | 0.57844 | 0.57844 | 0.0 | 83.64 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 2.74 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 3.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.11 Other | | 0.0715 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295041 -329.96859 -329.96859 -194.5909 31.556324 -70.400266 -544.92876 -329.96859 0 1295100 -329.97062 -329.97062 9.0234806 7.728917 6.2657635 13.075761 -329.97062 0 1295200 -329.97066 -329.97066 0.91353725 0.62680792 -0.043167351 2.1569712 -329.97066 0 1295300 -329.97067 -329.97067 0.71808487 0.88128256 -0.063878784 1.3368508 -329.97067 0 1295400 -329.97067 -329.97067 -0.04370613 -0.053714835 -0.30394507 0.22654151 -329.97067 0 1295500 -329.97067 -329.97067 0.033076344 0.16081943 -0.0196998 -0.041890603 -329.97067 0 1295600 -329.97067 -329.97067 0.19783634 0.12765678 0.14418304 0.32166919 -329.97067 0 1295700 -329.97067 -329.97067 0.018761712 0.080989063 0.005441425 -0.030145353 -329.97067 0 1295800 -329.97067 -329.97067 -0.012546582 -0.014236028 -0.010757878 -0.012645841 -329.97067 0 1295900 -329.97067 -329.97067 0.00019739861 0.00020631504 0.00019377191 0.00019210889 -329.97067 0 1296000 -329.97067 -329.97067 -3.2893529e-07 -3.1277652e-07 -5.8930728e-07 -8.4722075e-08 -329.97067 0 1296054 -329.97067 -329.97067 -1.4584045e-08 -1.9905136e-08 -1.0184142e-08 -1.3662856e-08 -329.97067 0 Loop time of 1.12097 on 1 procs for 1013 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.968591277 -329.970666019 -329.970666019 Force two-norm initial, final = 0.706962 6.39597e-11 Force max component initial, final = 0.676148 2.46921e-11 Final line search alpha, max atom move = 1 2.46921e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94622 | 0.94622 | 0.94622 | 0.0 | 84.41 Neigh | 0.023186 | 0.023186 | 0.023186 | 0.0 | 2.07 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 2.26 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.10 Other | | 0.125 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3537 ave 3537 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296054 -330.01706 -330.01706 -241.42069 36.940562 -86.324858 -674.87776 -330.01706 0 1296100 -330.02014 -330.02014 -0.58030622 33.461221 -1.1090884 -34.093051 -330.02014 0 1296200 -330.02026 -330.02026 -6.6998378 -7.3645014 -6.997963 -5.737049 -330.02026 0 1296300 -330.02026 -330.02026 0.13185749 0.120903 0.66037957 -0.38571011 -330.02026 0 1296400 -330.02026 -330.02026 0.046550666 0.19336698 -0.0073439525 -0.046371028 -330.02026 0 1296500 -330.02026 -330.02026 0.022601075 0.11171989 -0.029179636 -0.01473703 -330.02026 0 1296600 -330.02026 -330.02026 3.8998389e-05 -0.00012609801 -7.050785e-05 0.00031360103 -330.02026 0 1296700 -330.02026 -330.02026 7.8982565e-06 1.1810791e-05 -3.3581246e-06 1.5242103e-05 -330.02026 0 1296800 -330.02026 -330.02026 3.1995801e-06 6.4246841e-06 -1.0636141e-10 3.1741625e-06 -330.02026 0 1296896 -330.02026 -330.02026 -4.417674e-10 -9.5455056e-10 -4.6922097e-09 4.3214581e-09 -330.02026 0 Loop time of 0.881512 on 1 procs for 842 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 = -330.017059244 -330.020263019 -330.020263019 Force two-norm initial, final = 0.874474 1.13003e-11 Force max component initial, final = 0.837244 5.81993e-12 Final line search alpha, max atom move = 1 5.81993e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71818 | 0.71818 | 0.71818 | 0.0 | 81.47 Neigh | 0.067615 | 0.067615 | 0.067615 | 0.0 | 7.67 Comm | 0.020718 | 0.020718 | 0.020718 | 0.0 | 2.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.08 Other | | 0.0741 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296896 -330.07396 -330.07396 -273.82017 52.173195 -94.726744 -778.90696 -330.07396 0 1296900 -330.07528 -330.07528 -627.52914 -1162.4104 -599.26954 -120.9075 -330.07528 0 1297000 -330.07829 -330.07829 -0.5185987 -1.6652676 -1.6683853 1.7778568 -330.07829 0 1297100 -330.0783 -330.0783 -0.40787355 -0.16084934 -0.46452157 -0.59824974 -330.0783 0 1297200 -330.0783 -330.0783 -0.020843692 -0.023116341 -0.028914984 -0.010499751 -330.0783 0 1297300 -330.0783 -330.0783 -0.009142752 -0.011949441 -0.0062297633 -0.0092490516 -330.0783 0 1297400 -330.0783 -330.0783 -7.3981653e-07 -9.1410113e-06 -4.3398051e-06 1.1261367e-05 -330.0783 0 1297500 -330.0783 -330.0783 -2.1921683e-09 -2.4510132e-09 3.320312e-10 -4.4575228e-09 -330.0783 0 1297509 -330.0783 -330.0783 -2.5198677e-08 -2.5167659e-08 -2.264343e-08 -2.7784942e-08 -330.0783 0 Loop time of 0.488608 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073955159 -330.078299097 -330.078299097 Force two-norm initial, final = 1.00879 5.95159e-11 Force max component initial, final = 0.966094 3.44671e-11 Final line search alpha, max atom move = 1 3.44671e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3944 | 0.3944 | 0.3944 | 0.0 | 80.72 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 6.38 Comm | 0.016123 | 0.016123 | 0.016123 | 0.0 | 3.30 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.12 Other | | 0.04618 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 78 Dangerous builds = 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 : 1297509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297509 -330.13686 -330.13686 -288.44747 72.256748 -96.279849 -841.31932 -330.13686 0 1297600 -330.14207 -330.14207 -6.5634888 -10.764413 -3.6596472 -5.2664065 -330.14207 0 1297700 -330.14211 -330.14211 0.34120214 -0.33657692 0.7825294 0.57765394 -330.14211 0 1297800 -330.14211 -330.14211 0.071626147 0.10149676 0.15265464 -0.03927296 -330.14211 0 1297900 -330.14211 -330.14211 0.070826227 -0.032968264 0.18770501 0.057741938 -330.14211 0 1298000 -330.14211 -330.14211 0.24038763 0.19946578 0.37263953 0.14905759 -330.14211 0 1298100 -330.14211 -330.14211 0.31862053 0.14172904 0.35534966 0.45878289 -330.14211 0 1298200 -330.14211 -330.14211 0.038539136 0.030248435 0.061602105 0.023766866 -330.14211 0 1298300 -330.14211 -330.14211 8.4918441e-05 -0.0010948011 -0.0026066365 0.003956193 -330.14211 0 1298400 -330.14211 -330.14211 -9.1034868e-06 1.8082618e-05 0.00026942455 -0.00031481763 -330.14211 0 1298500 -330.14211 -330.14211 -7.7329449e-09 4.0182677e-08 1.583145e-08 -7.9212962e-08 -330.14211 0 1298593 -330.14211 -330.14211 1.9308917e-10 -1.8494716e-10 1.4571494e-09 -6.9293476e-10 -330.14211 0 Loop time of 0.796458 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13686362 -330.142107156 -330.142107156 Force two-norm initial, final = 1.09054 3.94083e-12 Force max component initial, final = 1.04326 1.80651e-12 Final line search alpha, max atom move = 1 1.80651e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66695 | 0.66695 | 0.66695 | 0.0 | 83.74 Neigh | 0.027462 | 0.027462 | 0.027462 | 0.0 | 3.45 Comm | 0.025212 | 0.025212 | 0.025212 | 0.0 | 3.17 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.12 Other | | 0.07567 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298593 -330.2017 -330.2017 -286.97209 82.956164 -93.479544 -850.39288 -330.2017 0 1298600 -330.20607 -330.20607 -26.884597 -18.993961 0.84463195 -62.504463 -330.20607 0 1298700 -330.20733 -330.20733 -5.760904 -12.901857 -7.085397 2.7045419 -330.20733 0 1298800 -330.20735 -330.20735 3.3762047 6.3518348 -1.3433299 5.1201093 -330.20735 0 1298900 -330.20735 -330.20735 1.1577149 0.66179566 0.14718152 2.6641675 -330.20735 0 1299000 -330.20736 -330.20736 0.12928805 0.15981444 0.31083823 -0.082788511 -330.20736 0 1299100 -330.20736 -330.20736 0.00093249087 0.00024294597 0.0032842439 -0.00072971727 -330.20736 0 1299124 -330.20736 -330.20736 0.0043431262 -0.010138732 0.0020682301 0.02109988 -330.20736 0 Loop time of 0.441496 on 1 procs for 531 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201700305 -330.207355062 -330.207355062 Force two-norm initial, final = 1.10407 2.94854e-05 Force max component initial, final = 1.05425 2.61635e-05 Final line search alpha, max atom move = 1 2.61635e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34299 | 0.34299 | 0.34299 | 0.0 | 77.69 Neigh | 0.042362 | 0.042362 | 0.042362 | 0.0 | 9.60 Comm | 0.0151 | 0.0151 | 0.0151 | 0.0 | 3.42 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.11 Other | | 0.04046 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299124 -330.26276 -330.26276 -268.18647 79.116854 -86.204608 -797.47164 -330.26276 0 1299200 -330.26803 -330.26803 13.908516 34.831271 -11.001612 17.895889 -330.26803 0 1299300 -330.26811 -330.26811 0.42195564 0.24683611 0.5166683 0.5023625 -330.26811 0 1299400 -330.26811 -330.26811 0.54341107 -0.26603175 0.9271569 0.96910805 -330.26811 0 1299500 -330.26811 -330.26811 -0.00057274473 0.0013805849 0.0048472906 -0.0079461097 -330.26811 0 1299524 -330.26811 -330.26811 -0.014355542 -0.015091006 -0.020343085 -0.0076325337 -330.26811 0 Loop time of 0.443446 on 1 procs for 400 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 = -330.26275609 -330.26810978 -330.26810978 Force two-norm initial, final = 1.03695 3.40848e-05 Force max component initial, final = 0.9884 2.52092e-05 Final line search alpha, max atom move = 1 2.52092e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36788 | 0.36788 | 0.36788 | 0.0 | 82.96 Neigh | 0.031301 | 0.031301 | 0.031301 | 0.0 | 7.06 Comm | 0.011803 | 0.011803 | 0.011803 | 0.0 | 2.66 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03199 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 80 Dangerous builds = 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 : 1299524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299524 -330.31293 -330.31293 -226.61837 62.955873 -72.771249 -670.03973 -330.31293 0 1299600 -330.31704 -330.31704 -1.239123 -0.8035079 -3.1102926 0.19643161 -330.31704 0 1299700 -330.31709 -330.31709 -1.4913111 -1.3361005 -1.7131762 -1.4246567 -330.31709 0 1299800 -330.31709 -330.31709 -0.28234771 -0.3622044 -0.17088445 -0.31395429 -330.31709 0 1299900 -330.31709 -330.31709 -0.0087031121 0.12024583 -0.1173459 -0.029009265 -330.31709 0 1300000 -330.31709 -330.31709 0.055178818 0.039638089 0.030763276 0.095135088 -330.31709 0 1300100 -330.31709 -330.31709 0.00024512724 -0.011150239 0.0073314069 0.0045542137 -330.31709 0 1300200 -330.31709 -330.31709 0.002539916 -0.015063306 0.021797939 0.00088511507 -330.31709 0 1300300 -330.31709 -330.31709 -4.2605293e-05 -4.5459954e-05 -3.6691608e-05 -4.5664317e-05 -330.31709 0 1300400 -330.31709 -330.31709 3.6121371e-08 3.0909244e-08 4.2064562e-08 3.5390307e-08 -330.31709 0 1300500 -330.31709 -330.31709 -1.8671162e-08 -3.2030654e-08 5.3900468e-10 -2.4521837e-08 -330.31709 0 1300577 -330.31709 -330.31709 -8.6457923e-09 -1.5121463e-08 -3.7606157e-09 -7.0552983e-09 -330.31709 0 Loop time of 1.2654 on 1 procs for 1053 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 = -330.312926105 -330.317092352 -330.317092352 Force two-norm initial, final = 0.872371 2.69391e-11 Force max component initial, final = 0.830273 1.8729e-11 Final line search alpha, max atom move = 1 1.8729e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 83.96 Neigh | 0.05514 | 0.05514 | 0.05514 | 0.0 | 4.36 Comm | 0.044691 | 0.044691 | 0.044691 | 0.0 | 3.53 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.09 Other | | 0.1018 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300577 -330.34454 -330.34454 -149.89152 42.460597 -51.392862 -440.74229 -330.34454 0 1300600 -330.34644 -330.34644 -46.526929 -31.452949 -75.106178 -33.021661 -330.34644 0 1300700 -330.34664 -330.34664 6.6898816 -4.9588579 6.5216262 18.506876 -330.34664 0 1300800 -330.34665 -330.34665 1.2893109 1.0840105 1.3722643 1.4116577 -330.34665 0 1300900 -330.34665 -330.34665 -0.64326212 -0.28127731 -0.99406228 -0.65444677 -330.34665 0 1301000 -330.34665 -330.34665 0.0085966912 0.012407589 0.0059825576 0.0073999273 -330.34665 0 1301100 -330.34665 -330.34665 4.5061105e-05 0.0001205236 -0.00027871367 0.00029337338 -330.34665 0 1301200 -330.34665 -330.34665 -3.80851e-07 3.3715433e-06 3.0383248e-06 -7.5524211e-06 -330.34665 0 1301300 -330.34665 -330.34665 3.6568221e-08 2.4044309e-07 -9.125739e-09 -1.2161269e-07 -330.34665 0 1301400 -330.34665 -330.34665 -4.4241353e-08 -7.5591543e-08 -1.2888499e-08 -4.4244018e-08 -330.34665 0 1301500 -330.34665 -330.34665 -1.9790881e-08 -3.5492913e-08 -3.1620915e-08 7.7411851e-09 -330.34665 0 1301595 -330.34665 -330.34665 -2.1551087e-09 -5.8416527e-09 -4.6966822e-09 4.0730089e-09 -330.34665 0 Loop time of 1.33865 on 1 procs for 1018 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 = -330.344536576 -330.34665174 -330.34665174 Force two-norm initial, final = 0.576025 1.09347e-11 Force max component initial, final = 0.546034 7.23475e-12 Final line search alpha, max atom move = 1 7.23475e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 79.16 Neigh | 0.1008 | 0.1008 | 0.1008 | 0.0 | 7.53 Comm | 0.045159 | 0.045159 | 0.045159 | 0.0 | 3.37 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.08 Other | | 0.1318 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 134 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301595 -330.35131 -330.35131 -14.575247 39.295899 -18.834739 -64.186901 -330.35131 0 1301600 -330.3515 -330.3515 -43.237165 2.6929928 -42.003957 -90.40053 -330.3515 0 1301700 -330.35158 -330.35158 0.23540334 2.6962019 -4.5932693 2.6032774 -330.35158 0 1301800 -330.35159 -330.35159 -0.019363716 -0.18314026 -0.031991384 0.15704049 -330.35159 0 1301900 -330.35159 -330.35159 -0.0006996942 0.024241324 -0.0011272819 -0.025213124 -330.35159 0 1302000 -330.35159 -330.35159 -0.0002603142 0.00097971217 0.0031421246 -0.0049027794 -330.35159 0 1302064 -330.35159 -330.35159 -0.0003572671 -0.00041056407 -0.00027798439 -0.00038325285 -330.35159 0 Loop time of 0.381918 on 1 procs for 469 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351313724 -330.35158682 -330.35158682 Force two-norm initial, final = 0.111986 8.4173e-07 Force max component initial, final = 0.0795095 5.08529e-07 Final line search alpha, max atom move = 1 5.08529e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31148 | 0.31148 | 0.31148 | 0.0 | 81.56 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 5.35 Comm | 0.012459 | 0.012459 | 0.012459 | 0.0 | 3.26 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.13 Other | | 0.03699 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302064 -330.32929 -330.32929 186.15847 62.583514 24.336898 471.55499 -330.32929 0 1302100 -330.33106 -330.33106 -39.650396 -38.876028 -16.199596 -63.875565 -330.33106 0 1302200 -330.33114 -330.33114 -0.98763746 -1.9680838 -3.7409389 2.7461103 -330.33114 0 1302300 -330.33114 -330.33114 -0.43544891 1.5515046 -0.8532507 -2.0046007 -330.33114 0 1302400 -330.33114 -330.33114 -0.015699112 -0.079889405 0.081198588 -0.04840652 -330.33114 0 1302500 -330.33114 -330.33114 0.045398708 0.042655454 0.053003812 0.040536857 -330.33114 0 1302585 -330.33114 -330.33114 -5.2858596e-06 0.00015729248 -1.557707e-05 -0.00015757299 -330.33114 0 Loop time of 0.635473 on 1 procs for 521 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 = -330.329287991 -330.331143038 -330.331143038 Force two-norm initial, final = 0.614466 2.91563e-07 Force max component initial, final = 0.584113 1.95164e-07 Final line search alpha, max atom move = 1 1.95164e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50509 | 0.50509 | 0.50509 | 0.0 | 79.48 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 3.99 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 2.28 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.09 Other | | 0.08987 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1302585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302585 -330.2837 -330.2837 292.99658 26.109662 50.089128 802.79094 -330.2837 0 1302600 -330.28789 -330.28789 121.60096 6.9292017 226.61162 131.26207 -330.28789 0 1302700 -330.2884 -330.2884 0.60673859 -0.22000869 0.17663847 1.863586 -330.2884 0 1302800 -330.28841 -330.28841 0.37621794 1.2889719 -1.0973809 0.93706281 -330.28841 0 1302900 -330.28841 -330.28841 0.11308989 -0.67628437 0.61835665 0.39719739 -330.28841 0 1303000 -330.28841 -330.28841 -0.058075684 -0.083554416 0.0038333569 -0.094505993 -330.28841 0 1303100 -330.28841 -330.28841 -0.00028780841 -0.00063329934 0.0001752142 -0.00040534008 -330.28841 0 1303146 -330.28841 -330.28841 -1.7924645e-05 -3.0885138e-06 -5.1567081e-05 8.8165825e-07 -330.28841 0 Loop time of 0.436796 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.283696178 -330.288413198 -330.288413198 Force two-norm initial, final = 1.03719 9.97898e-08 Force max component initial, final = 0.994558 6.38985e-08 Final line search alpha, max atom move = 1 6.38985e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35899 | 0.35899 | 0.35899 | 0.0 | 82.19 Neigh | 0.020745 | 0.020745 | 0.020745 | 0.0 | 4.75 Comm | 0.014184 | 0.014184 | 0.014184 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.12 Other | | 0.04223 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 58 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 : 1303146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303146 -330.22354 -330.22354 332.3207 -28.953869 64.287614 961.62835 -330.22354 0 1303200 -330.22983 -330.22983 -17.041806 29.570273 -13.753551 -66.942139 -330.22983 0 1303300 -330.22998 -330.22998 -0.20519528 -0.32118276 -0.59322141 0.29881833 -330.22998 0 1303400 -330.22998 -330.22998 -0.21213347 -0.24897537 -0.18071625 -0.2067088 -330.22998 0 1303500 -330.22998 -330.22998 0.00017647236 0.0030709203 -0.008497649 0.0059561458 -330.22998 0 1303600 -330.22998 -330.22998 -0.00014461439 -0.00016446656 -0.00012127083 -0.00014810577 -330.22998 0 1303700 -330.22998 -330.22998 -3.1423332e-07 -3.272224e-07 -3.0248155e-07 -3.1299602e-07 -330.22998 0 1303800 -330.22998 -330.22998 1.3928411e-08 4.2721557e-09 1.3505319e-08 2.400776e-08 -330.22998 0 1303815 -330.22998 -330.22998 -1.3191492e-08 -2.1771317e-08 -9.0916609e-09 -8.7114969e-09 -330.22998 0 Loop time of 0.601858 on 1 procs for 669 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.223541303 -330.229977901 -330.229977901 Force two-norm initial, final = 1.24267 3.37833e-11 Force max component initial, final = 1.19159 2.69906e-11 Final line search alpha, max atom move = 1 2.69906e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48037 | 0.48037 | 0.48037 | 0.0 | 79.81 Neigh | 0.040973 | 0.040973 | 0.040973 | 0.0 | 6.81 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 3.39 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.05929 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303815 -330.15596 -330.15596 341.94599 -69.922603 73.659768 1022.1008 -330.15596 0 1303900 -330.16289 -330.16289 -39.989733 -59.136065 -28.375312 -32.457823 -330.16289 0 1304000 -330.16296 -330.16296 2.1155942 1.8114727 3.3742018 1.1611081 -330.16296 0 1304100 -330.16296 -330.16296 0.13851905 -0.34714157 0.52119309 0.24150563 -330.16296 0 1304200 -330.16296 -330.16296 0.04645633 0.065669659 0.73931298 -0.66561364 -330.16296 0 1304300 -330.16296 -330.16296 -9.1584241e-05 -0.0011725515 0.001225995 -0.00032819627 -330.16296 0 1304400 -330.16296 -330.16296 -0.0016586975 -0.00063887115 -0.0023050167 -0.0020322047 -330.16296 0 1304435 -330.16296 -330.16296 1.9123929e-05 1.8472586e-05 2.5083629e-05 1.3815572e-05 -330.16296 0 Loop time of 0.521687 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.155956388 -330.162964916 -330.162964916 Force two-norm initial, final = 1.32309 4.80781e-08 Force max component initial, final = 1.26681 3.10954e-08 Final line search alpha, max atom move = 1 3.10954e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41964 | 0.41964 | 0.41964 | 0.0 | 80.44 Neigh | 0.033374 | 0.033374 | 0.033374 | 0.0 | 6.40 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.32 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.12 Other | | 0.05062 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304435 -330.08687 -330.08687 337.06707 -87.340031 80.296754 1018.2445 -330.08687 0 1304500 -330.0935 -330.0935 -2.7363416 -3.7596033 -18.029591 13.580169 -330.0935 0 1304600 -330.0936 -330.0936 1.7510763 -0.77899702 1.841695 4.190531 -330.0936 0 1304700 -330.0936 -330.0936 -0.36877523 -0.063208324 -0.28270001 -0.76041734 -330.0936 0 1304800 -330.0936 -330.0936 1.2396528 1.2914273 1.1103078 1.3172234 -330.0936 0 1304900 -330.0936 -330.0936 0.0042168564 0.025720807 -0.0018002938 -0.011269943 -330.0936 0 1305000 -330.0936 -330.0936 -0.031031126 0.025656716 -0.051021363 -0.06772873 -330.0936 0 1305100 -330.0936 -330.0936 -0.029976991 -0.036159848 -0.025521033 -0.028250091 -330.0936 0 1305200 -330.0936 -330.0936 2.2185671e-06 2.5717115e-05 -2.1424851e-05 2.3634371e-06 -330.0936 0 1305288 -330.0936 -330.0936 2.1524801e-09 -6.0062805e-09 -2.8426746e-12 1.2466563e-08 -330.0936 0 Loop time of 0.757466 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.086868127 -330.093601158 -330.093601158 Force two-norm initial, final = 1.31942 2.303e-11 Force max component initial, final = 1.26233 1.54518e-11 Final line search alpha, max atom move = 1 1.54518e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61812 | 0.61812 | 0.61812 | 0.0 | 81.60 Neigh | 0.036974 | 0.036974 | 0.036974 | 0.0 | 4.88 Comm | 0.024807 | 0.024807 | 0.024807 | 0.0 | 3.27 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.12 Other | | 0.07646 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305288 -330.13438 -330.13438 -187.39992 -47.452974 3.5689767 -518.31577 -330.13438 0 1305300 -330.13615 -330.13615 -2.4910916 126.19769 -46.609415 -87.061551 -330.13615 0 1305400 -330.13636 -330.13636 -0.83171192 -0.21955478 -0.88825907 -1.3873219 -330.13636 0 1305500 -330.13636 -330.13636 1.5415034 1.1139631 2.5472722 0.96327495 -330.13636 0 1305600 -330.13636 -330.13636 -0.55257288 -0.47616261 -0.33086882 -0.8506872 -330.13636 0 1305700 -330.13636 -330.13636 -0.001122163 -0.00099064564 -0.00077214347 -0.0016036998 -330.13636 0 1305800 -330.13636 -330.13636 -1.2326974e-06 -2.6626073e-05 -1.8638024e-05 4.1566005e-05 -330.13636 0 1305900 -330.13636 -330.13636 1.9360747e-07 3.0204873e-07 1.9659437e-07 8.21793e-08 -330.13636 0 1305970 -330.13636 -330.13636 -5.5856655e-10 -3.3155358e-09 -1.076005e-09 2.7158412e-09 -330.13636 0 Loop time of 0.571691 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.134380605 -330.136360272 -330.136360272 Force two-norm initial, final = 0.67002 5.82191e-12 Force max component initial, final = 0.642719 4.11061e-12 Final line search alpha, max atom move = 1 4.11061e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46373 | 0.46373 | 0.46373 | 0.0 | 81.11 Neigh | 0.032482 | 0.032482 | 0.032482 | 0.0 | 5.68 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 3.27 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.12 Other | | 0.05595 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305970 -330.06604 -330.06604 311.84231 -92.40449 99.855892 928.07554 -330.06604 0 1306000 -330.07132 -330.07132 98.016872 78.415914 149.90379 65.730912 -330.07132 0 1306100 -330.07159 -330.07159 14.149621 41.593371 -5.7725216 6.6280134 -330.07159 0 1306200 -330.0716 -330.0716 0.19665245 1.075388 -0.2241812 -0.26124941 -330.0716 0 1306300 -330.0716 -330.0716 0.10644889 0.17980829 0.21805658 -0.078518193 -330.0716 0 1306400 -330.0716 -330.0716 -0.0059576433 0.0046587098 -0.014892808 -0.0076388314 -330.0716 0 1306500 -330.0716 -330.0716 0.00010556888 0.00032715689 -9.6189827e-05 8.5739567e-05 -330.0716 0 1306573 -330.0716 -330.0716 -7.1484265e-06 4.1901053e-05 0.00014830943 -0.00021165576 -330.0716 0 Loop time of 0.515874 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 = -330.066039202 -330.071598844 -330.071598844 Force two-norm initial, final = 1.20668 3.28009e-07 Force max component initial, final = 1.15065 2.62371e-07 Final line search alpha, max atom move = 1 2.62371e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40915 | 0.40915 | 0.40915 | 0.0 | 79.31 Neigh | 0.039659 | 0.039659 | 0.039659 | 0.0 | 7.69 Comm | 0.01733 | 0.01733 | 0.01733 | 0.0 | 3.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.11 Other | | 0.04902 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306573 -330.00737 -330.00737 291.36048 -73.197843 97.814002 849.46529 -330.00737 0 1306600 -330.01168 -330.01168 -18.960546 -94.143867 33.835509 3.4267192 -330.01168 0 1306700 -330.01192 -330.01192 -0.21993518 -1.8431574 -14.74007 15.923422 -330.01192 0 1306800 -330.01193 -330.01193 -0.13673365 -0.43407247 -0.17339751 0.19726904 -330.01193 0 1306900 -330.01193 -330.01193 -0.087379573 -0.001253005 -0.30402433 0.043138621 -330.01193 0 1307000 -330.01193 -330.01193 0.0024132819 -0.031560104 0.086240816 -0.047440866 -330.01193 0 1307100 -330.01193 -330.01193 -0.00017428353 0.00079302482 0.010287859 -0.011603735 -330.01193 0 1307200 -330.01193 -330.01193 -9.384984e-06 0.00015659009 -0.00056623611 0.00038149107 -330.01193 0 1307300 -330.01193 -330.01193 -8.3512774e-07 1.4404557e-05 -1.6488548e-05 -4.2139246e-07 -330.01193 0 1307400 -330.01193 -330.01193 -5.8753573e-09 -6.5835405e-08 7.6888715e-08 -2.8679382e-08 -330.01193 0 1307489 -330.01193 -330.01193 -1.9466942e-09 -2.1034798e-09 -3.3695976e-09 -3.6700524e-10 -330.01193 0 Loop time of 0.759439 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007373522 -330.0119269 -330.0119269 Force two-norm initial, final = 1.10318 6.78905e-12 Force max component initial, final = 1.05343 4.17947e-12 Final line search alpha, max atom move = 1 4.17947e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62266 | 0.62266 | 0.62266 | 0.0 | 81.99 Neigh | 0.035564 | 0.035564 | 0.035564 | 0.0 | 4.68 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 3.26 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.13 Other | | 0.07534 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307489 -329.95681 -329.95681 257.38205 -54.64131 88.942891 737.84457 -329.95681 0 1307500 -329.95979 -329.95979 -53.599441 -59.812795 -19.646589 -81.33894 -329.95979 0 1307600 -329.96018 -329.96018 13.047909 2.1613348 16.241328 20.741064 -329.96018 0 1307700 -329.96019 -329.96019 -3.1106235 -2.6412558 -3.4345118 -3.2561029 -329.96019 0 1307800 -329.96019 -329.96019 -0.045965445 0.030502969 0.28200651 -0.45040581 -329.96019 0 1307900 -329.96019 -329.96019 -0.041635182 -0.089201032 -0.059523016 0.023818503 -329.96019 0 1308000 -329.96019 -329.96019 -3.0225336e-05 -0.00073366069 0.00074603014 -0.00010304546 -329.96019 0 1308100 -329.96019 -329.96019 -2.2522123e-05 -2.5986166e-05 -1.8174875e-05 -2.3405327e-05 -329.96019 0 1308200 -329.96019 -329.96019 -1.844009e-08 -4.8789542e-08 -1.8090464e-08 1.1559736e-08 -329.96019 0 1308214 -329.96019 -329.96019 -5.4109922e-08 2.54171e-07 -3.7312446e-07 -4.3376308e-08 -329.96019 0 Loop time of 0.651083 on 1 procs for 725 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.956810432 -329.960186642 -329.960186642 Force two-norm initial, final = 0.957159 6.13364e-10 Force max component initial, final = 0.915215 4.62905e-10 Final line search alpha, max atom move = 1 4.62905e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53724 | 0.53724 | 0.53724 | 0.0 | 82.52 Neigh | 0.032579 | 0.032579 | 0.032579 | 0.0 | 5.00 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 3.07 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.14 Other | | 0.06021 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308214 -329.91563 -329.91563 210.37411 -43.612735 72.773318 601.96176 -329.91563 0 1308300 -329.91783 -329.91783 -0.87442034 -1.0813502 -1.9394297 0.39751888 -329.91783 0 1308400 -329.91784 -329.91784 0.11517944 0.38124707 0.21577761 -0.25148637 -329.91784 0 1308500 -329.91784 -329.91784 0.065495428 0.032707767 0.15710787 0.0066706514 -329.91784 0 1308600 -329.91784 -329.91784 0.0023238532 -0.0082490409 -0.00059000887 0.015810609 -329.91784 0 1308700 -329.91784 -329.91784 3.6772029e-07 -3.4866776e-07 1.1388894e-06 3.1293919e-07 -329.91784 0 1308800 -329.91784 -329.91784 1.1900229e-07 1.2371222e-07 9.5486832e-08 1.378078e-07 -329.91784 0 1308886 -329.91784 -329.91784 2.5761067e-09 1.9142772e-09 7.0296934e-09 -1.2156506e-09 -329.91784 0 Loop time of 0.601571 on 1 procs for 672 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.915625963 -329.917843215 -329.917843215 Force two-norm initial, final = 0.780176 1.53029e-11 Force max component initial, final = 0.746822 8.72275e-12 Final line search alpha, max atom move = 1 8.72275e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49483 | 0.49483 | 0.49483 | 0.0 | 82.26 Neigh | 0.022799 | 0.022799 | 0.022799 | 0.0 | 3.79 Comm | 0.026726 | 0.026726 | 0.026726 | 0.0 | 4.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.05637 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1308886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308886 -329.88436 -329.88436 160.58609 -26.081967 53.470735 454.36951 -329.88436 0 1308900 -329.88545 -329.88545 20.146839 25.783319 -12.626658 47.283856 -329.88545 0 1309000 -329.8856 -329.8856 2.0565858 2.9787119 -1.1098416 4.3008871 -329.8856 0 1309100 -329.88561 -329.88561 -0.30650616 -0.37993181 -0.067850898 -0.47173579 -329.88561 0 1309200 -329.88561 -329.88561 -0.15158092 0.05312287 -0.28070436 -0.22716126 -329.88561 0 1309300 -329.88561 -329.88561 0.0013429165 0.14169378 0.068340564 -0.20600559 -329.88561 0 1309400 -329.88561 -329.88561 0.00018701388 -0.0083605 0.0060373436 0.0028841981 -329.88561 0 1309481 -329.88561 -329.88561 0.00022265422 0.00031373611 0.00013315189 0.00022107465 -329.88561 0 Loop time of 0.565378 on 1 procs for 595 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884356074 -329.885605954 -329.885605954 Force two-norm initial, final = 0.587619 5.10481e-07 Force max component initial, final = 0.563811 3.89379e-07 Final line search alpha, max atom move = 1 3.89379e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46641 | 0.46641 | 0.46641 | 0.0 | 82.50 Neigh | 0.027369 | 0.027369 | 0.027369 | 0.0 | 4.84 Comm | 0.017343 | 0.017343 | 0.017343 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.12 Other | | 0.05346 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1309481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309481 -329.86366 -329.86366 111.64492 -0.60853871 34.475965 301.06733 -329.86366 0 1309500 -329.86417 -329.86417 3.7294682 5.2704906 1.5736685 4.3442453 -329.86417 0 1309600 -329.86421 -329.86421 -0.35384061 -0.47881629 -0.22476221 -0.35794332 -329.86421 0 1309700 -329.86421 -329.86421 0.13887815 -0.27842765 0.42336149 0.27170062 -329.86421 0 1309718 -329.86421 -329.86421 0.042557165 0.064331426 0.0058448462 0.057495222 -329.86421 0 Loop time of 0.264765 on 1 procs for 237 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.863663901 -329.864208533 -329.864208533 Force two-norm initial, final = 0.388238 0.000135339 Force max component initial, final = 0.373635 7.98467e-05 Final line search alpha, max atom move = 1 7.98467e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1978 | 0.1978 | 0.1978 | 0.0 | 74.71 Neigh | 0.024237 | 0.024237 | 0.024237 | 0.0 | 9.15 Comm | 0.0084913 | 0.0084913 | 0.0084913 | 0.0 | 3.21 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.11 Other | | 0.0339 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1309718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309718 -329.85431 -329.85431 55.08235 9.5341874 16.101932 139.61093 -329.85431 0 1309800 -329.85443 -329.85443 2.1732665 0.89044977 7.1386569 -1.5093072 -329.85443 0 1309900 -329.85443 -329.85443 1.4680482 3.0483422 2.0983088 -0.7425065 -329.85443 0 1310000 -329.85443 -329.85443 0.39775154 0.54901026 -0.36506812 1.0093125 -329.85443 0 1310100 -329.85443 -329.85443 -1.2831031 -1.9567359 -1.2263918 -0.6661815 -329.85443 0 1310200 -329.85443 -329.85443 -0.017279345 -0.024162267 -0.022509488 -0.0051662787 -329.85443 0 1310247 -329.85443 -329.85443 0.037003008 0.031733898 0.029240843 0.050034284 -329.85443 0 Loop time of 0.522129 on 1 procs for 529 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 = -329.854309646 -329.854430213 -329.854430213 Force two-norm initial, final = 0.180316 8.26446e-05 Force max component initial, final = 0.173279 6.20999e-05 Final line search alpha, max atom move = 1 6.20999e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41579 | 0.41579 | 0.41579 | 0.0 | 79.63 Neigh | 0.029665 | 0.029665 | 0.029665 | 0.0 | 5.68 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 3.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.05961 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310247 -329.85662 -329.85662 -10.778286 -2.4312054 -2.229151 -27.674502 -329.85662 0 1310300 -329.85664 -329.85664 -0.23615143 -0.052203971 -0.20149553 -0.45475479 -329.85664 0 1310400 -329.85664 -329.85664 -0.1946184 -0.41296241 -0.44911079 0.27821799 -329.85664 0 1310500 -329.85664 -329.85664 -0.19322953 -0.079481457 -0.20500998 -0.29519716 -329.85664 0 1310600 -329.85664 -329.85664 0.013802145 -1.7975642 1.0060133 0.83295732 -329.85664 0 1310700 -329.85664 -329.85664 0.011193568 0.044308891 -0.028286098 0.017557911 -329.85664 0 1310800 -329.85664 -329.85664 -0.00010512396 -7.5253903e-05 -0.00011829412 -0.00012182387 -329.85664 0 1310900 -329.85664 -329.85664 2.6420397e-06 -1.05919e-05 1.4418479e-05 4.0995405e-06 -329.85664 0 1311000 -329.85664 -329.85664 -1.2677382e-07 -1.9061503e-07 8.7781312e-09 -1.9848456e-07 -329.85664 0 1311086 -329.85664 -329.85664 1.5641785e-08 8.4645629e-09 -2.7210188e-08 6.5670979e-08 -329.85664 0 Loop time of 0.907631 on 1 procs for 839 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.856616299 -329.856639569 -329.856639569 Force two-norm initial, final = 0.0403703 9.32113e-11 Force max component initial, final = 0.0343501 8.15117e-11 Final line search alpha, max atom move = 1 8.15117e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75083 | 0.75083 | 0.75083 | 0.0 | 82.72 Neigh | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 0.29 Comm | 0.057083 | 0.057083 | 0.057083 | 0.0 | 6.29 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.11 Other | | 0.09589 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1311086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311086 -329.87032 -329.87032 -71.806122 -6.141891 -20.451905 -188.82457 -329.87032 0 1311100 -329.87056 -329.87056 -5.886259 -2.8944737 -11.727636 -3.0366675 -329.87056 0 1311200 -329.87059 -329.87059 -0.25795467 0.61120585 -1.8498752 0.46480534 -329.87059 0 1311300 -329.87059 -329.87059 0.021640963 -0.50082751 0.040901366 0.52484903 -329.87059 0 1311400 -329.87059 -329.87059 0.04290914 0.2541954 0.17862642 -0.30409441 -329.87059 0 1311500 -329.87059 -329.87059 -0.040179547 -0.092214594 -0.047535563 0.019211516 -329.87059 0 1311600 -329.87059 -329.87059 -0.0068021824 -0.020936896 -0.028208124 0.028738473 -329.87059 0 1311700 -329.87059 -329.87059 -0.0059837852 0.00050996961 -0.0042076632 -0.014253662 -329.87059 0 1311800 -329.87059 -329.87059 -6.6610221e-05 0.00016290199 0.00015757578 -0.00052030843 -329.87059 0 1311900 -329.87059 -329.87059 -2.3892456e-06 -2.4917847e-06 -1.7308271e-06 -2.945125e-06 -329.87059 0 1312000 -329.87059 -329.87059 -2.3394373e-09 2.9122968e-08 1.9217863e-08 -5.5359142e-08 -329.87059 0 1312100 -329.87059 -329.87059 -1.2532883e-08 2.3240999e-11 -1.2324405e-08 -2.5297486e-08 -329.87059 0 1312108 -329.87059 -329.87059 7.3435863e-09 7.9948142e-09 1.0565161e-08 3.4707835e-09 -329.87059 0 Loop time of 1.05387 on 1 procs for 1022 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.870321148 -329.870587366 -329.870587366 Force two-norm initial, final = 0.245546 1.88081e-11 Force max component initial, final = 0.23437 1.31126e-11 Final line search alpha, max atom move = 1 1.31126e-11 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89596 | 0.89596 | 0.89596 | 0.0 | 85.02 Neigh | 0.014993 | 0.014993 | 0.014993 | 0.0 | 1.42 Comm | 0.028805 | 0.028805 | 0.028805 | 0.0 | 2.73 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.03 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.11 Other | | 0.1127 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1312108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312108 -329.89474 -329.89474 -121.86853 11.515053 -38.749321 -338.37133 -329.89474 0 1312200 -329.89553 -329.89553 1.4982832 0.6795341 4.863459 -1.0481435 -329.89553 0 1312300 -329.89554 -329.89554 -0.053109 0.18993081 0.043544445 -0.39280226 -329.89554 0 1312400 -329.89554 -329.89554 0.052430289 -0.030764227 0.17633603 0.011719061 -329.89554 0 1312500 -329.89554 -329.89554 -0.004790424 -0.01542331 0.0081774869 -0.0071254488 -329.89554 0 1312600 -329.89554 -329.89554 1.4889688e-07 5.5854091e-08 2.4580865e-07 1.4502791e-07 -329.89554 0 1312700 -329.89554 -329.89554 -4.5404865e-09 4.5709048e-09 -1.5783803e-08 -2.4085614e-09 -329.89554 0 1312711 -329.89554 -329.89554 -1.0838423e-08 -7.3779524e-09 -8.3217612e-09 -1.6815556e-08 -329.89554 0 Loop time of 0.635448 on 1 procs for 603 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.894739748 -329.895539257 -329.895539257 Force two-norm initial, final = 0.438604 2.66793e-11 Force max component initial, final = 0.419961 2.08708e-11 Final line search alpha, max atom move = 1 2.08708e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50576 | 0.50576 | 0.50576 | 0.0 | 79.59 Neigh | 0.049318 | 0.049318 | 0.049318 | 0.0 | 7.76 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 3.33 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.12 Other | | 0.05828 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312711 -329.92915 -329.92915 -170.11087 28.731389 -57.529603 -481.5344 -329.92915 0 1312800 -329.93075 -329.93075 -3.6204866 -2.3090534 -5.3223769 -3.2300294 -329.93075 0 1312900 -329.93075 -329.93075 0.58658309 0.3238467 0.67238836 0.76351422 -329.93075 0 1313000 -329.93075 -329.93075 0.0036372953 0.0098716616 0.0035768843 -0.0025366599 -329.93075 0 1313097 -329.93075 -329.93075 -0.0001436769 -0.00045582331 0.00017000938 -0.00014521677 -329.93075 0 Loop time of 0.349496 on 1 procs for 386 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.92915174 -329.930754046 -329.930754046 Force two-norm initial, final = 0.624236 2.53196e-06 Force max component initial, final = 0.59758 5.65549e-07 Final line search alpha, max atom move = 1 5.65549e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2861 | 0.2861 | 0.2861 | 0.0 | 81.86 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 4.88 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.24 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.12 Other | | 0.03454 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1313097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313097 -329.97319 -329.97319 -220.37261 33.272857 -74.947766 -619.44294 -329.97319 0 1313100 -329.97355 -329.97355 241.85074 29.872858 173.29016 522.38919 -329.97355 0 1313200 -329.97584 -329.97584 -4.5988702 -2.8456988 -2.505079 -8.4458327 -329.97584 0 1313300 -329.97585 -329.97585 0.042883689 1.4253222 -1.7175704 0.42089934 -329.97585 0 1313400 -329.97585 -329.97585 0.67950393 -0.41547311 2.3542204 0.099764503 -329.97585 0 1313500 -329.97585 -329.97585 -0.01451128 -0.026295136 0.06368004 -0.080918743 -329.97585 0 1313572 -329.97585 -329.97585 -0.0030965031 -0.015493165 -0.021482126 0.027685781 -329.97585 0 Loop time of 0.485733 on 1 procs for 475 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.973189326 -329.975851784 -329.975851784 Force two-norm initial, final = 0.802092 6.66332e-05 Force max component initial, final = 0.768606 3.43554e-05 Final line search alpha, max atom move = 1 3.43554e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37853 | 0.37853 | 0.37853 | 0.0 | 77.93 Neigh | 0.042478 | 0.042478 | 0.042478 | 0.0 | 8.75 Comm | 0.016524 | 0.016524 | 0.016524 | 0.0 | 3.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04751 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313572 -330.02646 -330.02646 -262.61872 39.698588 -86.551364 -741.00338 -330.02646 0 1313600 -330.03012 -330.03012 -33.93519 -36.173542 67.474007 -133.10603 -330.03012 0 1313700 -330.03031 -330.03031 -8.4505486 -6.2688484 -7.1764599 -11.906337 -330.03031 0 1313800 -330.03032 -330.03032 -1.2917957 -2.6807489 -2.1265162 0.931878 -330.03032 0 1313900 -330.03032 -330.03032 -0.14596644 -0.48467075 0.02184376 0.024927664 -330.03032 0 1314000 -330.03032 -330.03032 -0.010710286 -0.014834144 -0.01404907 -0.0032476433 -330.03032 0 1314099 -330.03032 -330.03032 0.00024230774 0.00024728051 0.00039312737 8.6515347e-05 -330.03032 0 Loop time of 0.530388 on 1 procs for 527 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026456105 -330.030317338 -330.030317338 Force two-norm initial, final = 0.958427 6.15597e-07 Force max component initial, final = 0.919258 4.87591e-07 Final line search alpha, max atom move = 1 4.87591e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40559 | 0.40559 | 0.40559 | 0.0 | 76.47 Neigh | 0.055959 | 0.055959 | 0.055959 | 0.0 | 10.55 Comm | 0.018221 | 0.018221 | 0.018221 | 0.0 | 3.44 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.0499 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314099 -330.08755 -330.08755 -287.1003 57.811398 -89.963934 -829.14836 -330.08755 0 1314100 -330.08784 -330.08784 250.60749 407.50799 323.21142 21.103059 -330.08784 0 1314200 -330.09248 -330.09248 4.7115573 -1.4473345 15.093914 0.48809179 -330.09248 0 1314300 -330.09251 -330.09251 -1.6084383 -0.21291219 -0.1709552 -4.4414475 -330.09251 0 1314400 -330.09251 -330.09251 0.001663982 0.0060180351 -0.0032477152 0.0022216259 -330.09251 0 1314500 -330.09251 -330.09251 -0.0001152712 -0.0002445522 -0.00012073664 1.9475257e-05 -330.09251 0 1314600 -330.09251 -330.09251 -2.8171013e-05 -2.5807084e-05 -2.4247996e-05 -3.4457961e-05 -330.09251 0 1314697 -330.09251 -330.09251 1.3973011e-09 5.2226502e-09 -5.7647141e-09 4.7339672e-09 -330.09251 0 Loop time of 0.594331 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08755067 -330.092509479 -330.092509479 Force two-norm initial, final = 1.07241 2.46529e-11 Force max component initial, final = 1.02837 7.14815e-12 Final line search alpha, max atom move = 1 7.14815e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4601 | 0.4601 | 0.4601 | 0.0 | 77.41 Neigh | 0.053931 | 0.053931 | 0.053931 | 0.0 | 9.07 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.05944 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 119 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314697 -330.15342 -330.15342 -294.03836 75.320982 -87.79401 -869.64204 -330.15342 0 1314700 -330.15417 -330.15417 335.27256 15.00801 244.37646 746.43323 -330.15417 0 1314800 -330.1591 -330.1591 -20.234352 -27.459536 -12.625406 -20.618115 -330.1591 0 1314900 -330.15912 -330.15912 2.2953138 0.77957149 2.2906372 3.8157328 -330.15912 0 1315000 -330.15912 -330.15912 0.46951981 0.2450338 0.83109224 0.33243338 -330.15912 0 1315100 -330.15912 -330.15912 -0.20650682 -0.30117582 -0.053188437 -0.2651562 -330.15912 0 1315200 -330.15912 -330.15912 -0.063433961 0.064890985 -0.211358 -0.043834867 -330.15912 0 1315300 -330.15912 -330.15912 -0.062209127 -0.0209079 -0.052694722 -0.11302476 -330.15912 0 1315400 -330.15912 -330.15912 -0.0019092887 -0.003968801 -0.0039974775 0.0022384123 -330.15912 0 1315417 -330.15912 -330.15912 0.0038757005 0.007990554 -0.00055387148 0.004190419 -330.15912 0 Loop time of 0.677045 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153419229 -330.159119662 -330.159119662 Force two-norm initial, final = 1.12617 1.12432e-05 Force max component initial, final = 1.07832 9.90312e-06 Final line search alpha, max atom move = 1 9.90312e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54666 | 0.54666 | 0.54666 | 0.0 | 80.74 Neigh | 0.040613 | 0.040613 | 0.040613 | 0.0 | 6.00 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 3.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.12 Other | | 0.06669 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315417 -330.21931 -330.21931 -285.35503 79.690126 -82.253184 -853.50204 -330.21931 0 1315500 -330.22507 -330.22507 18.224401 -7.5510176 43.128762 19.095458 -330.22507 0 1315600 -330.22516 -330.22516 -1.688476 2.019492 -0.11362103 -6.9712989 -330.22516 0 1315700 -330.22516 -330.22516 0.062779529 0.011072542 0.011527689 0.16573836 -330.22516 0 1315800 -330.22516 -330.22516 0.00070879711 0.00063302684 0.00054205663 0.00095130785 -330.22516 0 1315850 -330.22516 -330.22516 -3.5800497e-05 8.0821613e-06 -5.6674356e-06 -0.00010981622 -330.22516 0 Loop time of 0.425101 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.219307417 -330.225160715 -330.225160715 Force two-norm initial, final = 1.10701 3.26862e-07 Force max component initial, final = 1.05804 1.36164e-07 Final line search alpha, max atom move = 1 1.36164e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32596 | 0.32596 | 0.32596 | 0.0 | 76.68 Neigh | 0.044262 | 0.044262 | 0.044262 | 0.0 | 10.41 Comm | 0.01436 | 0.01436 | 0.01436 | 0.0 | 3.38 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.11 Other | | 0.03999 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315850 -330.2789 -330.2789 -259.08139 68.522772 -72.863848 -772.90309 -330.2789 0 1315900 -330.28401 -330.28401 34.514283 79.795231 17.676915 6.0707036 -330.28401 0 1316000 -330.28411 -330.28411 0.30941124 -2.7858473 3.0012896 0.71279145 -330.28411 0 1316100 -330.28411 -330.28411 0.053920797 -0.027316336 0.30822714 -0.11914841 -330.28411 0 1316200 -330.28411 -330.28411 0.047302512 -0.056396555 -0.12610005 0.32440414 -330.28411 0 1316300 -330.28411 -330.28411 -0.0013702979 0.0024357746 -0.005841318 -0.00070535014 -330.28411 0 1316325 -330.28411 -330.28411 0.00031922113 -0.00027999283 0.00075073788 0.00048691835 -330.28411 0 Loop time of 0.453664 on 1 procs for 475 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 = -330.278896767 -330.284112161 -330.284112161 Force two-norm initial, final = 1.00359 3.56365e-06 Force max component initial, final = 0.957897 9.30266e-07 Final line search alpha, max atom move = 1 9.30266e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35829 | 0.35829 | 0.35829 | 0.0 | 78.98 Neigh | 0.036787 | 0.036787 | 0.036787 | 0.0 | 8.11 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 3.29 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04305 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316325 -330.32472 -330.32472 -207.83038 45.712341 -58.467555 -610.73592 -330.32472 0 1316400 -330.32832 -330.32832 -5.1309862 -3.4297779 -4.438472 -7.5247086 -330.32832 0 1316500 -330.32837 -330.32837 -1.007478 -2.7000342 -1.5107741 1.1883744 -330.32837 0 1316600 -330.32837 -330.32837 -0.079908806 -0.2115504 1.0599873 -1.0881633 -330.32837 0 1316700 -330.32837 -330.32837 -0.00051558364 -0.004023757 -0.0030579642 0.0055349702 -330.32837 0 1316800 -330.32837 -330.32837 -0.00012164198 -0.0002860555 0.00030669339 -0.00038556384 -330.32837 0 1316900 -330.32837 -330.32837 5.6625309e-05 3.6026211e-05 6.3047516e-05 7.08022e-05 -330.32837 0 1316948 -330.32837 -330.32837 -1.5127489e-06 5.5124838e-08 2.1028819e-06 -6.6962535e-06 -330.32837 0 Loop time of 0.59648 on 1 procs for 623 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324722948 -330.328369957 -330.328369957 Force two-norm initial, final = 0.793756 1.34113e-08 Force max component initial, final = 0.75675 8.29883e-09 Final line search alpha, max atom move = 1 8.29883e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48404 | 0.48404 | 0.48404 | 0.0 | 81.15 Neigh | 0.033404 | 0.033404 | 0.033404 | 0.0 | 5.60 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 3.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.05888 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 1316948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316948 -330.34941 -330.34941 -116.40432 23.731037 -36.635808 -336.30818 -330.34941 0 1317000 -330.35071 -330.35071 13.170731 46.473979 8.3112839 -15.273069 -330.35071 0 1317100 -330.35077 -330.35077 9.0899169 9.7853235 13.472552 4.0118751 -330.35077 0 1317200 -330.35078 -330.35078 0.047592068 2.2850892 -1.6763882 -0.46592479 -330.35078 0 1317300 -330.35078 -330.35078 0.071205708 0.17217614 0.35867975 -0.31723877 -330.35078 0 1317400 -330.35078 -330.35078 -0.030814641 0.40503566 -0.62445479 0.1269752 -330.35078 0 1317500 -330.35078 -330.35078 0.032060627 0.019953708 0.16476649 -0.088538316 -330.35078 0 1317600 -330.35078 -330.35078 0.00048119607 -0.0058522067 -0.011829511 0.019125306 -330.35078 0 1317700 -330.35078 -330.35078 0.00036701706 -0.00019328099 0.00091658232 0.00037774984 -330.35078 0 1317755 -330.35078 -330.35078 -1.2569486e-05 -3.4905695e-06 -2.1922343e-05 -1.2295546e-05 -330.35078 0 Loop time of 0.773203 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349413479 -330.350777263 -330.350777263 Force two-norm initial, final = 0.439612 3.30528e-08 Force max component initial, final = 0.416635 2.7156e-08 Final line search alpha, max atom move = 1 2.7156e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61202 | 0.61202 | 0.61202 | 0.0 | 79.15 Neigh | 0.059673 | 0.059673 | 0.059673 | 0.0 | 7.72 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 3.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.12 Other | | 0.0746 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317755 -330.34752 -330.34752 50.088169 33.671607 -0.35869962 116.9516 -330.34752 0 1317800 -330.34784 -330.34784 -8.4053276 -13.212022 -2.5562595 -9.4477012 -330.34784 0 1317900 -330.34786 -330.34786 1.4708069 1.9143853 1.8753233 0.622712 -330.34786 0 1318000 -330.34786 -330.34786 1.1669054 1.5026619 1.0761833 0.92187093 -330.34786 0 1318100 -330.34786 -330.34786 0.4385173 0.87978871 0.1597172 0.27604597 -330.34786 0 1318200 -330.34786 -330.34786 -0.64581876 0.21234438 -1.3302002 -0.81960048 -330.34786 0 1318300 -330.34786 -330.34786 -0.16911794 -0.4937744 -0.011471065 -0.002108341 -330.34786 0 1318400 -330.34786 -330.34786 -0.19846015 0.040902194 -0.58517979 -0.051102851 -330.34786 0 1318500 -330.34786 -330.34786 0.0009734996 -0.0035416802 -0.0085005221 0.014962701 -330.34786 0 1318600 -330.34786 -330.34786 -0.0014058395 -0.0017673205 -0.00087943377 -0.0015707641 -330.34786 0 1318700 -330.34786 -330.34786 8.7671757e-05 -1.492712e-05 4.2139075e-05 0.00023580332 -330.34786 0 1318800 -330.34786 -330.34786 -1.5598716e-06 -2.6565903e-06 6.6010063e-06 -8.6240309e-06 -330.34786 0 1318815 -330.34786 -330.34786 5.5328022e-07 5.3566435e-07 6.0028335e-07 5.2389296e-07 -330.34786 0 Loop time of 0.920363 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 = energy tolerance Energy initial, next-to-last, final = -330.347522306 -330.34786315 -330.34786315 Force two-norm initial, final = 0.166358 1.28473e-09 Force max component initial, final = 0.144868 7.43618e-10 Final line search alpha, max atom move = 1 7.43618e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78383 | 0.78383 | 0.78383 | 0.0 | 85.17 Neigh | 0.01242 | 0.01242 | 0.01242 | 0.0 | 1.35 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 3.07 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.12 Other | | 0.09451 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1318815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318815 -330.31744 -330.31744 225.34287 37.498923 39.059555 599.47013 -330.31744 0 1318900 -330.32023 -330.32023 7.28655 12.221815 15.035691 -5.3978564 -330.32023 0 1319000 -330.32023 -330.32023 -0.49686712 -0.98053801 -0.43383156 -0.076231787 -330.32023 0 1319100 -330.32024 -330.32024 1.0424164 2.5069623 0.23179159 0.38849522 -330.32024 0 1319200 -330.32024 -330.32024 0.40307384 0.038082903 0.50962975 0.66150888 -330.32024 0 1319300 -330.32024 -330.32024 0.028475589 -0.085377538 0.049778051 0.12102625 -330.32024 0 1319320 -330.32024 -330.32024 0.011550397 -0.0051138847 0.012885852 0.026879224 -330.32024 0 Loop time of 0.463226 on 1 procs for 505 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317435467 -330.320236738 -330.320236738 Force two-norm initial, final = 0.775915 6.48866e-05 Force max component initial, final = 0.742595 3.32918e-05 Final line search alpha, max atom move = 1 3.32918e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37874 | 0.37874 | 0.37874 | 0.0 | 81.76 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 5.06 Comm | 0.014833 | 0.014833 | 0.014833 | 0.0 | 3.20 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.14 Other | | 0.04547 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 52 Dangerous builds = 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 : 1319320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319320 -330.26728 -330.26728 301.16566 -9.1718781 61.290489 851.37835 -330.26728 0 1319400 -330.27247 -330.27247 -4.316379 -22.975722 -9.2507435 19.277329 -330.27247 0 1319500 -330.27249 -330.27249 2.3748602 2.2040384 2.3424548 2.5780874 -330.27249 0 1319600 -330.27249 -330.27249 -0.02633525 0.10778002 -0.57131194 0.38452617 -330.27249 0 1319700 -330.27249 -330.27249 -0.17831839 -0.55061324 -0.26078426 0.27644234 -330.27249 0 1319800 -330.27249 -330.27249 -0.0012833383 -0.0047744508 0.0047745448 -0.003850109 -330.27249 0 1319900 -330.27249 -330.27249 -0.00090138453 -0.0064337152 0.0063446888 -0.0026151272 -330.27249 0 1320000 -330.27249 -330.27249 -0.0012527182 -0.0016381445 0.00075281166 -0.0028728217 -330.27249 0 1320100 -330.27249 -330.27249 8.5100007e-05 8.6633423e-05 8.0017738e-05 8.8648861e-05 -330.27249 0 1320200 -330.27249 -330.27249 8.5920398e-09 -3.7260603e-08 -6.9272831e-08 1.3230955e-07 -330.27249 0 1320300 -330.27249 -330.27249 -4.4919127e-09 -2.8345072e-09 -8.77021e-09 -1.8710208e-09 -330.27249 0 Loop time of 0.948491 on 1 procs for 980 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267275918 -330.272492903 -330.272492903 Force two-norm initial, final = 1.1003 1.24989e-11 Force max component initial, final = 1.05482 1.0868e-11 Final line search alpha, max atom move = 1 1.0868e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78712 | 0.78712 | 0.78712 | 0.0 | 82.99 Neigh | 0.03729 | 0.03729 | 0.03729 | 0.0 | 3.93 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 3.07 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.12 Other | | 0.09366 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 82 Dangerous builds = 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 : 1320300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320300 -330.20524 -330.20524 328.99216 -56.313904 75.207645 968.08273 -330.20524 0 1320400 -330.21165 -330.21165 -6.102331 -2.3723443 -0.97789103 -14.956758 -330.21165 0 1320500 -330.2117 -330.2117 -0.071474334 -1.0200506 -0.44336448 1.2489921 -330.2117 0 1320600 -330.2117 -330.2117 0.062986617 0.061741629 -0.0039901389 0.13120836 -330.2117 0 1320700 -330.2117 -330.2117 -0.15489924 0.050488383 -0.19061341 -0.32457268 -330.2117 0 1320800 -330.2117 -330.2117 0.29919763 0.30367185 0.26899031 0.32493074 -330.2117 0 1320900 -330.2117 -330.2117 -0.026458979 -0.16508934 -0.1042758 0.1899882 -330.2117 0 1321000 -330.2117 -330.2117 -0.0011702277 0.033455217 -0.011555217 -0.025410683 -330.2117 0 1321100 -330.2117 -330.2117 0.0010467274 0.00050295345 0.0038187873 -0.0011815585 -330.2117 0 1321200 -330.2117 -330.2117 0.00044361196 -0.0045922443 0.0035316337 0.0023914465 -330.2117 0 1321300 -330.2117 -330.2117 0.00012862741 -0.0012174343 -0.00025337569 0.0018566922 -330.2117 0 1321400 -330.2117 -330.2117 -5.3745014e-07 1.8103794e-05 -2.2614702e-05 2.8985578e-06 -330.2117 0 1321407 -330.2117 -330.2117 -8.7442336e-07 5.9376914e-05 -5.3008596e-05 -8.9915886e-06 -330.2117 0 Loop time of 1.00605 on 1 procs for 1107 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 = -330.205241064 -330.211701717 -330.211701717 Force two-norm initial, final = 1.25339 1.01938e-07 Force max component initial, final = 1.19967 7.36172e-08 Final line search alpha, max atom move = 1 7.36172e-08 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82852 | 0.82852 | 0.82852 | 0.0 | 82.35 Neigh | 0.046516 | 0.046516 | 0.046516 | 0.0 | 4.62 Comm | 0.030797 | 0.030797 | 0.030797 | 0.0 | 3.06 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.12 Other | | 0.09881 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321407 -330.13803 -330.13803 333.62466 -85.155748 84.257079 1001.7726 -330.13803 0 1321500 -330.14469 -330.14469 2.5842865 2.5311405 2.9055457 2.3161733 -330.14469 0 1321600 -330.14471 -330.14471 -0.46524014 -0.032266922 -0.52705472 -0.83639876 -330.14471 0 1321700 -330.14472 -330.14472 0.16583512 0.35378537 -0.32322915 0.46694915 -330.14472 0 1321800 -330.14472 -330.14472 0.032447509 -1.0260587 0.91655529 0.20684598 -330.14472 0 1321900 -330.14472 -330.14472 -0.097183441 -0.017583167 -0.23011414 -0.043853014 -330.14472 0 1322000 -330.14472 -330.14472 -0.011002708 -0.0042192009 0.005084289 -0.033873211 -330.14472 0 1322100 -330.14472 -330.14472 -0.0015696243 -0.0015182853 -0.0014161721 -0.0017744155 -330.14472 0 1322200 -330.14472 -330.14472 -0.00023000062 0.0002982217 -0.00069630691 -0.00029191665 -330.14472 0 1322242 -330.14472 -330.14472 -4.6916903e-06 -6.7831011e-06 -2.5922585e-06 -4.6997114e-06 -330.14472 0 Loop time of 0.743275 on 1 procs for 835 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138034453 -330.144715337 -330.144715337 Force two-norm initial, final = 1.29928 1.0893e-08 Force max component initial, final = 1.2417 8.41183e-09 Final line search alpha, max atom move = 1 8.41183e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60496 | 0.60496 | 0.60496 | 0.0 | 81.39 Neigh | 0.042556 | 0.042556 | 0.042556 | 0.0 | 5.73 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 3.21 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.07088 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322242 -330.07111 -330.07111 325.62037 -91.048741 89.502107 978.40775 -330.07111 0 1322300 -330.07721 -330.07721 -1.485674 -0.26193106 -0.029309009 -4.1657819 -330.07721 0 1322400 -330.07729 -330.07729 -0.067029864 0.18701663 -0.093691916 -0.29441431 -330.07729 0 1322500 -330.07729 -330.07729 -1.491816 -0.91522513 -0.16967081 -3.3905519 -330.07729 0 1322600 -330.07729 -330.07729 0.036478877 -0.055679263 -0.28572672 0.45084262 -330.07729 0 1322700 -330.07729 -330.07729 -0.021270839 -0.10820821 -0.087670107 0.1320658 -330.07729 0 1322800 -330.07729 -330.07729 -0.051926805 -0.044957573 -0.11502706 0.0042042236 -330.07729 0 1322900 -330.07729 -330.07729 -0.043083488 -0.12661777 -0.017126405 0.014493709 -330.07729 0 1323000 -330.07729 -330.07729 -0.00048364952 -0.00091112736 0.00099541221 -0.0015352334 -330.07729 0 1323039 -330.07729 -330.07729 -0.00023503133 0.003114613 0.00011848091 -0.0039381879 -330.07729 0 Loop time of 0.691849 on 1 procs for 797 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 = -330.071110026 -330.077290507 -330.077290507 Force two-norm initial, final = 1.26959 6.26445e-06 Force max component initial, final = 1.21302 4.8816e-06 Final line search alpha, max atom move = 1 4.8816e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57954 | 0.57954 | 0.57954 | 0.0 | 83.77 Neigh | 0.025565 | 0.025565 | 0.025565 | 0.0 | 3.70 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 3.01 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.14 Other | | 0.06484 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323039 -330.00874 -330.00874 308.7912 -76.998426 91.369901 912.00213 -330.00874 0 1323100 -330.0139 -330.0139 -5.1236942 -5.5691185 -15.490489 5.6885249 -330.0139 0 1323200 -330.01397 -330.01397 1.2308845 2.1478808 1.368617 0.17615571 -330.01397 0 1323300 -330.01397 -330.01397 -0.14060734 0.1482203 0.23670795 -0.80675026 -330.01397 0 1323400 -330.01397 -330.01397 -0.58120714 -1.4769719 -1.9810898 1.7144403 -330.01397 0 1323500 -330.01397 -330.01397 -0.065396825 -0.088294873 0.0012032487 -0.10909885 -330.01397 0 1323600 -330.01397 -330.01397 -0.17891936 -0.048176308 -0.24994776 -0.23863401 -330.01397 0 1323700 -330.01397 -330.01397 -0.022570134 -0.036811646 -0.040899762 0.010001007 -330.01397 0 1323800 -330.01397 -330.01397 -0.027622659 -0.055039296 -0.022322408 -0.0055062709 -330.01397 0 1323900 -330.01397 -330.01397 -0.00019608754 -0.00071545158 0.00014865991 -2.1470953e-05 -330.01397 0 1323910 -330.01397 -330.01397 -0.00042006253 0.00081576267 -0.0010233684 -0.0010525818 -330.01397 0 Loop time of 0.821118 on 1 procs for 871 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.00873666 -330.013971985 -330.013971985 Force two-norm initial, final = 1.18251 2.12931e-06 Force max component initial, final = 1.13096 1.3051e-06 Final line search alpha, max atom move = 1 1.3051e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65849 | 0.65849 | 0.65849 | 0.0 | 80.19 Neigh | 0.037465 | 0.037465 | 0.037465 | 0.0 | 4.56 Comm | 0.023723 | 0.023723 | 0.023723 | 0.0 | 2.89 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.11 Other | | 0.1003 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323910 -329.95395 -329.95395 279.77818 -58.135836 87.476365 809.994 -329.95395 0 1324000 -329.95798 -329.95798 -11.810148 12.211041 -13.550828 -34.090655 -329.95798 0 1324100 -329.958 -329.958 -0.15883507 -0.041961886 -0.24574756 -0.18879576 -329.958 0 1324200 -329.958 -329.958 -0.90142423 -0.95858408 0.017742014 -1.7634306 -329.958 0 1324300 -329.958 -329.958 -0.75013294 -0.94324724 -1.4041347 0.096983109 -329.958 0 1324400 -329.958 -329.958 -0.01001854 -0.032278796 -0.013396702 0.01561988 -329.958 0 1324500 -329.958 -329.958 -0.014089997 -0.028210519 -0.026358379 0.012298908 -329.958 0 1324600 -329.958 -329.958 -0.044871261 -0.018751847 -0.053435311 -0.062426625 -329.958 0 1324700 -329.958 -329.958 3.2672028e-06 -3.5631973e-06 5.5744299e-05 -4.2379493e-05 -329.958 0 1324800 -329.958 -329.958 -1.5476722e-05 -1.3138329e-05 -1.6655152e-05 -1.6636684e-05 -329.958 0 1324900 -329.958 -329.958 4.9883077e-09 1.3831745e-08 -8.9457796e-09 1.0078957e-08 -329.958 0 1324949 -329.958 -329.958 -2.2372251e-09 -1.8153543e-09 -3.8308063e-09 -1.0655148e-09 -329.958 0 Loop time of 0.933758 on 1 procs for 1039 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.953951857 -329.95800061 -329.95800061 Force two-norm initial, final = 1.04921 1.08558e-11 Force max component initial, final = 1.0047 4.7526e-12 Final line search alpha, max atom move = 1 4.7526e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77564 | 0.77564 | 0.77564 | 0.0 | 83.07 Neigh | 0.045807 | 0.045807 | 0.045807 | 0.0 | 4.91 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 2.89 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.11 Other | | 0.0841 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324949 -329.90836 -329.90836 235.63476 -48.055336 75.568942 679.39068 -329.90836 0 1325000 -329.91107 -329.91107 25.899251 32.486071 29.46717 15.744511 -329.91107 0 1325100 -329.91116 -329.91116 -4.1786222 -7.8247675 -3.371907 -1.3391921 -329.91116 0 1325200 -329.91116 -329.91116 -0.52874881 -0.26282776 -0.79253256 -0.53088611 -329.91116 0 1325300 -329.91116 -329.91116 -0.51196698 -0.029656288 -0.76608576 -0.7401589 -329.91116 0 1325400 -329.91116 -329.91116 -0.13523692 -0.10457537 -0.14236172 -0.15877367 -329.91116 0 1325500 -329.91116 -329.91116 -0.093201702 -0.27880395 -0.02264157 0.021840418 -329.91116 0 1325600 -329.91116 -329.91116 -0.055202671 -0.060263445 -0.040129856 -0.065214711 -329.91116 0 1325700 -329.91116 -329.91116 0.0018752425 0.0018418445 0.0021354248 0.0016484583 -329.91116 0 1325751 -329.91116 -329.91116 -0.00011513749 3.2443259e-06 -0.00016905329 -0.00017960351 -329.91116 0 Loop time of 0.763972 on 1 procs for 802 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.908357479 -329.911163093 -329.911163093 Force two-norm initial, final = 0.879535 5.32967e-07 Force max component initial, final = 0.842891 2.22808e-07 Final line search alpha, max atom move = 1 2.22808e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61595 | 0.61595 | 0.61595 | 0.0 | 80.62 Neigh | 0.040005 | 0.040005 | 0.040005 | 0.0 | 5.24 Comm | 0.036852 | 0.036852 | 0.036852 | 0.0 | 4.82 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.07024 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325751 -329.8725 -329.8725 184.69332 -36.797167 58.485047 532.39207 -329.8725 0 1325800 -329.87417 -329.87417 -4.9917699 -7.7942724 27.321673 -34.502711 -329.87417 0 1325900 -329.8742 -329.8742 0.7938986 1.2508648 0.79317333 0.33765766 -329.8742 0 1326000 -329.8742 -329.8742 0.72361574 0.48515518 -0.33858824 2.0242803 -329.8742 0 1326100 -329.8742 -329.8742 0.65302346 0.39859156 0.60012108 0.96035775 -329.8742 0 1326200 -329.8742 -329.8742 0.087633371 -0.17134538 0.18788236 0.24636313 -329.8742 0 1326300 -329.8742 -329.8742 0.024666564 0.020896397 0.027494765 0.02560853 -329.8742 0 1326400 -329.8742 -329.8742 0.044007072 0.074317296 0.032974397 0.024729523 -329.8742 0 1326500 -329.8742 -329.8742 -0.00023026027 -0.00045393365 -0.00038561294 0.00014876577 -329.8742 0 1326600 -329.8742 -329.8742 -1.6623401e-07 5.5055502e-07 -1.5872878e-06 5.3803081e-07 -329.8742 0 1326680 -329.8742 -329.8742 2.0856487e-10 2.3025106e-09 5.4524082e-10 -2.2220568e-09 -329.8742 0 Loop time of 0.849546 on 1 procs for 929 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87249924 -329.874202916 -329.874202916 Force two-norm initial, final = 0.688496 6.74706e-12 Force max component initial, final = 0.660645 2.85784e-12 Final line search alpha, max atom move = 1 2.85784e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72793 | 0.72793 | 0.72793 | 0.0 | 85.68 Neigh | 0.020437 | 0.020437 | 0.020437 | 0.0 | 2.41 Comm | 0.02395 | 0.02395 | 0.02395 | 0.0 | 2.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.12 Other | | 0.07608 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1326680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326680 -329.84684 -329.84684 135.72794 -12.550773 40.634687 379.0999 -329.84684 0 1326700 -329.84761 -329.84761 -28.275521 -57.649045 -22.616688 -4.5608307 -329.84761 0 1326800 -329.8477 -329.8477 0.045803888 -0.42317246 0.339196 0.22138813 -329.8477 0 1326900 -329.8477 -329.8477 -0.59655432 -0.66566752 -0.97105371 -0.15294174 -329.8477 0 1327000 -329.8477 -329.8477 -0.23616775 -0.23265067 -0.24612442 -0.22972817 -329.8477 0 1327100 -329.8477 -329.8477 0.0041744032 0.0062877909 0.0073030014 -0.0010675827 -329.8477 0 1327200 -329.8477 -329.8477 -0.00017321111 0.00024245771 0.00090382348 -0.0016659145 -329.8477 0 1327300 -329.8477 -329.8477 -8.2516303e-06 2.8984266e-06 2.4426234e-05 -5.2079551e-05 -329.8477 0 1327360 -329.8477 -329.8477 -1.4831969e-06 -3.335024e-06 -2.3394108e-06 1.2248442e-06 -329.8477 0 Loop time of 0.577984 on 1 procs for 680 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 = -329.846841392 -329.847699043 -329.847699043 Force two-norm initial, final = 0.488888 5.45753e-09 Force max component initial, final = 0.470498 4.13971e-09 Final line search alpha, max atom move = 1 4.13971e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47249 | 0.47249 | 0.47249 | 0.0 | 81.75 Neigh | 0.025162 | 0.025162 | 0.025162 | 0.0 | 4.35 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 3.20 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.13 Other | | 0.06097 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1327360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327360 -329.83215 -329.83215 83.890109 8.7761827 23.391537 219.50261 -329.83215 0 1327400 -329.83242 -329.83242 -8.5080234 -33.337543 8.1441971 -0.33072381 -329.83242 0 1327500 -329.83244 -329.83244 -0.55280046 0.94530189 -0.74536836 -1.8583349 -329.83244 0 1327600 -329.83244 -329.83244 -0.26172047 -0.20461006 -0.5135868 -0.066964545 -329.83244 0 1327700 -329.83244 -329.83244 -0.082362279 -0.043825948 -0.12236745 -0.080893434 -329.83244 0 1327800 -329.83244 -329.83244 0.00031520974 -0.038514343 0.052526989 -0.013067017 -329.83244 0 1327900 -329.83244 -329.83244 -2.2458497e-05 -0.00035556363 -0.0001404794 0.00042866754 -329.83244 0 1328000 -329.83244 -329.83244 4.5107823e-06 -2.1365232e-06 1.6339833e-05 -6.7096307e-07 -329.83244 0 1328100 -329.83244 -329.83244 9.8827752e-07 6.6128729e-07 7.6428814e-07 1.5392571e-06 -329.83244 0 1328200 -329.83244 -329.83244 -3.339772e-09 -7.8743399e-10 -4.9190644e-09 -4.3128177e-09 -329.83244 0 1328212 -329.83244 -329.83244 3.4885557e-09 2.7185892e-09 5.3986753e-09 2.3484027e-09 -329.83244 0 Loop time of 0.726257 on 1 procs for 852 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832147758 -329.832436634 -329.832436634 Force two-norm initial, final = 0.282899 8.35253e-12 Force max component initial, final = 0.272455 6.70161e-12 Final line search alpha, max atom move = 1 6.70161e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61142 | 0.61142 | 0.61142 | 0.0 | 84.19 Neigh | 0.016505 | 0.016505 | 0.016505 | 0.0 | 2.27 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 3.16 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.13 Other | | 0.07433 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 1328212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328212 -329.829 -329.829 20.913251 4.8963028 6.2253208 51.618129 -329.829 0 1328300 -329.82902 -329.82902 1.4915222 1.94167 1.9091978 0.62369882 -329.82902 0 1328400 -329.82902 -329.82902 0.8710667 0.51837753 0.10925026 1.9855723 -329.82902 0 1328500 -329.82902 -329.82902 0.1311933 0.070027644 0.27485972 0.048692544 -329.82902 0 1328600 -329.82902 -329.82902 -0.10556673 -0.39845565 -0.27157717 0.35333265 -329.82902 0 1328663 -329.82902 -329.82902 -0.022958307 -0.026966871 -0.021979752 -0.019928298 -329.82902 0 Loop time of 0.440942 on 1 procs for 451 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828995699 -329.829021956 -329.829021956 Force two-norm initial, final = 0.0679086 4.98431e-05 Force max component initial, final = 0.0640753 3.34755e-05 Final line search alpha, max atom move = 1 3.34755e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37747 | 0.37747 | 0.37747 | 0.0 | 85.61 Neigh | 0.01044 | 0.01044 | 0.01044 | 0.0 | 2.37 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 2.79 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.16 Other | | 0.03994 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1328663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328663 -329.83739 -329.83739 -44.860365 -7.8982823 -10.941895 -115.74092 -329.83739 0 1328700 -329.8375 -329.8375 0.13632789 -0.066477635 1.3970257 -0.92156436 -329.8375 0 1328800 -329.8375 -329.8375 1.4531515 1.1349457 2.6250049 0.59950406 -329.8375 0 1328900 -329.8375 -329.8375 1.1571881 1.8374632 0.92052998 0.71357116 -329.8375 0 1329000 -329.8375 -329.8375 0.76473268 0.58788667 1.2260612 0.48025019 -329.8375 0 1329100 -329.8375 -329.8375 0.024665041 0.029443225 0.025264854 0.019287044 -329.8375 0 1329189 -329.8375 -329.8375 -0.0046152014 -0.0043063748 -0.015042261 0.0055030314 -329.8375 0 Loop time of 0.440106 on 1 procs for 526 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 = -329.837393247 -329.837504321 -329.837504321 Force two-norm initial, final = 0.151348 2.10928e-05 Force max component initial, final = 0.143676 1.8672e-05 Final line search alpha, max atom move = 1 1.8672e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36134 | 0.36134 | 0.36134 | 0.0 | 82.10 Neigh | 0.023208 | 0.023208 | 0.023208 | 0.0 | 5.27 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 3.15 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.12 Other | | 0.04107 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1329189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329189 -329.85684 -329.85684 -99.405582 0.98512802 -27.7177 -271.48417 -329.85684 0 1329200 -329.85727 -329.85727 -14.666722 -77.197521 73.096064 -39.89871 -329.85727 0 1329300 -329.85735 -329.85735 -7.5559775 -4.0355245 -8.5673241 -10.065084 -329.85735 0 1329400 -329.85735 -329.85735 0.33445741 0.73738869 0.011909487 0.25407406 -329.85735 0 1329500 -329.85735 -329.85735 -0.010824882 0.24630012 -0.16569 -0.11308476 -329.85735 0 1329600 -329.85735 -329.85735 -0.068622652 0.037356943 -0.041325534 -0.20189936 -329.85735 0 1329700 -329.85735 -329.85735 -0.0009783329 -0.0015746243 -0.0014795168 0.00011914241 -329.85735 0 1329800 -329.85735 -329.85735 0.00038833316 0.00038416404 0.00031999958 0.00046083586 -329.85735 0 1329900 -329.85735 -329.85735 0.00024710221 0.0002758944 0.00034048708 0.00012492514 -329.85735 0 1330000 -329.85735 -329.85735 -1.1383843e-07 -1.3233545e-07 -8.2136638e-08 -1.2704321e-07 -329.85735 0 1330059 -329.85735 -329.85735 1.5533925e-08 -3.817322e-08 4.9112604e-08 3.5662392e-08 -329.85735 0 Loop time of 0.953632 on 1 procs for 870 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 = -329.856836057 -329.857349131 -329.857349131 Force two-norm initial, final = 0.351446 8.93856e-11 Force max component initial, final = 0.336995 6.09582e-11 Final line search alpha, max atom move = 1 6.09582e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7852 | 0.7852 | 0.7852 | 0.0 | 82.34 Neigh | 0.018048 | 0.018048 | 0.018048 | 0.0 | 1.89 Comm | 0.034311 | 0.034311 | 0.034311 | 0.0 | 3.60 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.09 Other | | 0.115 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330059 -329.88655 -329.88655 -146.41843 22.72362 -44.697169 -417.28174 -329.88655 0 1330100 -329.88769 -329.88769 -11.423199 -0.5168874 -28.209803 -5.5429073 -329.88769 0 1330200 -329.88774 -329.88774 1.0914832 0.64057303 0.4055247 2.2283519 -329.88774 0 1330300 -329.88774 -329.88774 0.77697233 1.2385071 0.10946678 0.98294309 -329.88774 0 1330400 -329.88774 -329.88774 0.41140927 1.1548717 -0.34367534 0.42303142 -329.88774 0 1330500 -329.88774 -329.88774 0.00080244319 0.034809701 -0.074123867 0.041721496 -329.88774 0 1330600 -329.88774 -329.88774 0.0098273824 0.0099294892 0.026181925 -0.0066292673 -329.88774 0 1330700 -329.88774 -329.88774 -0.00010224012 -9.7208145e-06 -4.3081022e-05 -0.00025391852 -329.88774 0 1330800 -329.88774 -329.88774 0.00013763179 0.00013028874 6.989191e-05 0.0002127147 -329.88774 0 1330900 -329.88774 -329.88774 2.3853995e-08 3.4026096e-08 5.3173072e-08 -1.5637184e-08 -329.88774 0 1330979 -329.88774 -329.88774 -2.526446e-09 -3.9646881e-09 -4.9465843e-09 1.3319344e-09 -329.88774 0 Loop time of 0.745194 on 1 procs for 920 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886553134 -329.887740115 -329.887740115 Force two-norm initial, final = 0.540175 3.54687e-11 Force max component initial, final = 0.517929 1.08168e-11 Final line search alpha, max atom move = 1 1.08168e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61386 | 0.61386 | 0.61386 | 0.0 | 82.38 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 4.19 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.91 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.11 Other | | 0.0774 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330979 -329.92601 -329.92601 -195.80985 33.239379 -61.679665 -558.98927 -329.92601 0 1331000 -329.92795 -329.92795 24.463972 -0.20991469 37.299193 36.302637 -329.92795 0 1331100 -329.92814 -329.92814 -0.72432113 -0.97573298 2.0202381 -3.2174685 -329.92814 0 1331200 -329.92814 -329.92814 0.24299755 1.0828545 0.84027459 -1.1941364 -329.92814 0 1331300 -329.92814 -329.92814 0.046186622 -0.05940798 0.063957695 0.13401015 -329.92814 0 1331400 -329.92814 -329.92814 -0.0090112283 -0.011521691 -0.0077315135 -0.0077804801 -329.92814 0 1331500 -329.92814 -329.92814 -4.5203394e-05 0.00021268873 0.00016918373 -0.00051748264 -329.92814 0 1331503 -329.92814 -329.92814 3.8651448e-05 -0.0015990413 0.0016575673 5.7428323e-05 -329.92814 0 Loop time of 0.396425 on 1 procs for 524 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 = -329.92600683 -329.928141435 -329.928141435 Force two-norm initial, final = 0.723289 2.93785e-06 Force max component initial, final = 0.693725 2.05676e-06 Final line search alpha, max atom move = 1 2.05676e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31625 | 0.31625 | 0.31625 | 0.0 | 79.78 Neigh | 0.030128 | 0.030128 | 0.030128 | 0.0 | 7.60 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 3.32 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.03632 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3537 ave 3537 max 3537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331503 -329.97504 -329.97504 -244.94081 33.587026 -75.566769 -692.84267 -329.97504 0 1331600 -329.97834 -329.97834 -13.139595 -2.6441951 -18.382809 -18.391781 -329.97834 0 1331700 -329.97835 -329.97835 0.52256316 0.48290687 0.55431876 0.53046385 -329.97835 0 1331800 -329.97835 -329.97835 0.13312813 0.063462898 -0.02641342 0.36233492 -329.97835 0 1331900 -329.97835 -329.97835 0.01498812 -0.0050253287 0.11157922 -0.061589531 -329.97835 0 1332000 -329.97835 -329.97835 0.029374797 0.037950859 0.018159943 0.03201359 -329.97835 0 1332100 -329.97835 -329.97835 0.03030688 0.041428269 0.081469614 -0.031977245 -329.97835 0 1332126 -329.97835 -329.97835 0.013099637 0.017630443 0.01962529 0.0020431777 -329.97835 0 Loop time of 0.480161 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 = -329.975036086 -329.978351661 -329.978351661 Force two-norm initial, final = 0.895215 3.37133e-05 Force max component initial, final = 0.859691 2.43463e-05 Final line search alpha, max atom move = 1 2.43463e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39344 | 0.39344 | 0.39344 | 0.0 | 81.94 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 5.13 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 3.23 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.12 Other | | 0.04589 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 63 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 : 1332126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332126 -330.03313 -330.03313 -280.93276 42.755771 -81.934004 -803.62004 -330.03313 0 1332200 -330.03762 -330.03762 2.3506741 4.0823852 2.9792195 -0.0095823554 -330.03762 0 1332300 -330.03767 -330.03767 -1.9384144 -1.229569 -0.13846865 -4.4472055 -330.03767 0 1332400 -330.03767 -330.03767 -0.40045778 0.43506665 -0.44936218 -1.1870778 -330.03767 0 1332500 -330.03767 -330.03767 0.12131048 0.085590629 0.42216109 -0.14382027 -330.03767 0 1332596 -330.03767 -330.03767 0.00049932456 -0.00031116542 0.0029104443 -0.0011013052 -330.03767 0 Loop time of 0.378156 on 1 procs for 470 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 = -330.033125063 -330.037674827 -330.037674827 Force two-norm initial, final = 1.03749 5.7504e-06 Force max component initial, final = 0.996926 3.60968e-06 Final line search alpha, max atom move = 1 3.60968e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28651 | 0.28651 | 0.28651 | 0.0 | 75.77 Neigh | 0.045137 | 0.045137 | 0.045137 | 0.0 | 11.94 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.53 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03263 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 121 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332596 -330.09839 -330.09839 -297.66118 61.894988 -80.789198 -874.08934 -330.09839 0 1332600 -330.10009 -330.10009 -730.82498 -1310.2451 -740.32908 -141.90079 -330.10009 0 1332700 -330.10391 -330.10391 3.8652602 -11.590867 11.740998 11.445649 -330.10391 0 1332800 -330.10396 -330.10396 0.2499294 2.0761023 -3.9665991 2.640285 -330.10396 0 1332900 -330.10396 -330.10396 0.21420856 0.44702319 0.21926653 -0.023664046 -330.10396 0 1333000 -330.10396 -330.10396 0.39452181 0.27057048 0.38645107 0.52654387 -330.10396 0 1333100 -330.10396 -330.10396 -0.00095722333 -0.0027341 0.0041329425 -0.0042705124 -330.10396 0 1333200 -330.10396 -330.10396 -1.3910335e-05 -1.096836e-05 -1.6447689e-05 -1.4314957e-05 -330.10396 0 1333300 -330.10396 -330.10396 -3.1882496e-08 -4.7814481e-07 1.8627672e-07 1.9622059e-07 -330.10396 0 1333400 -330.10396 -330.10396 8.8548372e-09 7.6094243e-09 7.232078e-11 1.8882767e-08 -330.10396 0 1333432 -330.10396 -330.10396 1.925492e-09 2.8390621e-09 -3.8036265e-10 3.3177766e-09 -330.10396 0 Loop time of 1.00168 on 1 procs for 836 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 = -330.098391674 -330.103962714 -330.103962714 Force two-norm initial, final = 1.12902 6.39298e-12 Force max component initial, final = 1.08407 4.11557e-12 Final line search alpha, max atom move = 1 4.11557e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82104 | 0.82104 | 0.82104 | 0.0 | 81.97 Neigh | 0.046429 | 0.046429 | 0.046429 | 0.0 | 4.64 Comm | 0.039147 | 0.039147 | 0.039147 | 0.0 | 3.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.08 Other | | 0.0941 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333432 -330.16716 -330.16716 -297.87722 74.891396 -75.78383 -892.73921 -330.16716 0 1333500 -330.17319 -330.17319 -52.663924 -24.543028 -64.258154 -69.190591 -330.17319 0 1333600 -330.17329 -330.17329 -0.18635596 -0.063850635 -0.36620367 -0.12901358 -330.17329 0 1333700 -330.17329 -330.17329 -0.30379605 -0.37979746 -0.13767964 -0.39391104 -330.17329 0 1333800 -330.17329 -330.17329 -0.028008098 -0.14492741 0.47219821 -0.41129509 -330.17329 0 1333900 -330.17329 -330.17329 -0.10637718 0.13902819 -0.35193124 -0.10622851 -330.17329 0 1334000 -330.17329 -330.17329 -0.0013012293 -0.0025562107 0.00050979623 -0.0018572733 -330.17329 0 1334088 -330.17329 -330.17329 -5.3042311e-05 -7.7837916e-05 -6.5663507e-05 -1.562551e-05 -330.17329 0 Loop time of 0.52786 on 1 procs for 656 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 = -330.167161413 -330.173294379 -330.173294379 Force two-norm initial, final = 1.15481 4.24979e-07 Force max component initial, final = 1.10692 9.64635e-08 Final line search alpha, max atom move = 1 9.64635e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43364 | 0.43364 | 0.43364 | 0.0 | 82.15 Neigh | 0.025743 | 0.025743 | 0.025743 | 0.0 | 4.88 Comm | 0.017205 | 0.017205 | 0.017205 | 0.0 | 3.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.11 Other | | 0.05057 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334088 -330.23406 -330.23406 -283.60429 71.495583 -68.836161 -853.4723 -330.23406 0 1334100 -330.23923 -330.23923 220.87957 189.45736 506.55549 -33.374147 -330.23923 0 1334200 -330.24007 -330.24007 -10.005608 -25.286919 -1.7234128 -3.0064918 -330.24007 0 1334300 -330.24009 -330.24009 0.13298433 0.021958126 -0.10946188 0.48645675 -330.24009 0 1334400 -330.24009 -330.24009 0.025869683 0.066053296 -0.0017278454 0.013283599 -330.24009 0 1334491 -330.24009 -330.24009 0.074386503 0.054912918 0.095394979 0.072851613 -330.24009 0 Loop time of 0.329699 on 1 procs for 403 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.234060618 -330.240088216 -330.240088216 Force two-norm initial, final = 1.10551 0.000170429 Force max component initial, final = 1.05796 0.000118228 Final line search alpha, max atom move = 1 0.000118228 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25647 | 0.25647 | 0.25647 | 0.0 | 77.79 Neigh | 0.031399 | 0.031399 | 0.031399 | 0.0 | 9.52 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 3.38 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.11 Other | | 0.03028 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334491 -330.29228 -330.29228 -251.86716 51.284067 -59.501048 -747.3845 -330.29228 0 1334500 -330.29622 -330.29622 -59.766742 -87.754431 -119.34038 27.794583 -330.29622 0 1334600 -330.29734 -330.29734 -28.61731 -31.627551 -14.550955 -39.673423 -330.29734 0 1334700 -330.29735 -330.29735 0.60147074 0.11917456 0.89405454 0.79118312 -330.29735 0 1334800 -330.29735 -330.29735 0.81447292 1.1319681 0.58026328 0.73118741 -330.29735 0 1334900 -330.29735 -330.29735 -0.0024707202 -0.0089904333 -0.01305464 0.014632912 -330.29735 0 1335000 -330.29735 -330.29735 -0.0001569483 -5.6223563e-05 -5.009528e-05 -0.00036452607 -330.29735 0 1335100 -330.29735 -330.29735 6.410495e-07 1.2558069e-06 1.100069e-06 -4.3272744e-07 -330.29735 0 1335200 -330.29735 -330.29735 -7.1764188e-08 -4.0960441e-08 -2.4868461e-07 7.4352486e-08 -330.29735 0 1335250 -330.29735 -330.29735 -1.0965372e-08 -2.5456581e-08 -4.193821e-09 -3.2457137e-09 -330.29735 0 Loop time of 0.573759 on 1 procs for 759 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 = -330.292283825 -330.297350679 -330.297350679 Force two-norm initial, final = 0.968693 3.35969e-11 Force max component initial, final = 0.926235 3.15333e-11 Final line search alpha, max atom move = 1 3.15333e-11 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46461 | 0.46461 | 0.46461 | 0.0 | 80.98 Neigh | 0.035313 | 0.035313 | 0.035313 | 0.0 | 6.15 Comm | 0.019781 | 0.019781 | 0.019781 | 0.0 | 3.45 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05317 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335250 -330.33422 -330.33422 -191.95507 21.578281 -46.213438 -551.23004 -330.33422 0 1335300 -330.33726 -330.33726 12.204795 11.874605 11.267125 13.472656 -330.33726 0 1335400 -330.33737 -330.33737 0.89783682 -1.6756039 -2.8267582 7.1958726 -330.33737 0 1335500 -330.33737 -330.33737 0.41318894 0.66871518 0.6599219 -0.089070238 -330.33737 0 1335600 -330.33737 -330.33737 -0.10394226 -0.084509745 -0.25775457 0.030437547 -330.33737 0 1335700 -330.33737 -330.33737 0.12891722 0.26944433 -0.020440219 0.13774753 -330.33737 0 1335800 -330.33737 -330.33737 -0.19302505 -0.21609552 -0.12551068 -0.23746896 -330.33737 0 1335900 -330.33737 -330.33737 0.010169951 0.043730148 -0.097161968 0.083941674 -330.33737 0 1335932 -330.33737 -330.33737 0.0015517624 -0.018317728 -0.019968166 0.042941181 -330.33737 0 Loop time of 0.518332 on 1 procs for 682 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334224657 -330.337372403 -330.337372403 Force two-norm initial, final = 0.715128 6.50431e-05 Force max component initial, final = 0.682993 5.32151e-05 Final line search alpha, max atom move = 1 5.32151e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42564 | 0.42564 | 0.42564 | 0.0 | 82.12 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 4.98 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 3.21 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.26 Other | | 0.04873 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 70 Dangerous builds = 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 : 1335932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335932 -330.35311 -330.35311 -85.23837 1.4795378 -24.119168 -233.07548 -330.35311 0 1336000 -330.35386 -330.35386 1.7679172 9.7265223 1.4349398 -5.8577106 -330.35386 0 1336100 -330.35388 -330.35388 -1.4547453 -5.3826861 3.4716626 -2.4532124 -330.35388 0 1336200 -330.35388 -330.35388 0.15630219 0.051047035 -0.23909304 0.65695257 -330.35388 0 1336300 -330.35388 -330.35388 0.072513503 0.026563248 0.11131156 0.079665697 -330.35388 0 1336400 -330.35388 -330.35388 0.19880783 0.082914776 0.14409337 0.36941534 -330.35388 0 1336500 -330.35388 -330.35388 0.020416489 0.01089746 0.00061049914 0.049741509 -330.35388 0 1336588 -330.35388 -330.35388 0.016167911 0.018172038 0.018655321 0.011676375 -330.35388 0 Loop time of 0.507836 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 = -330.353105653 -330.353883065 -330.353883065 Force two-norm initial, final = 0.306041 4.22494e-05 Force max component initial, final = 0.288737 2.31087e-05 Final line search alpha, max atom move = 1 2.31087e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41626 | 0.41626 | 0.41626 | 0.0 | 81.97 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 5.01 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 3.23 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.04895 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336588 -330.34418 -330.34418 101.70083 19.304564 17.216135 268.5818 -330.34418 0 1336600 -330.34484 -330.34484 0.062331652 -7.9078542 -0.77989714 8.8747463 -330.34484 0 1336700 -330.34494 -330.34494 -6.7936544 -4.697764 -7.3390851 -8.344114 -330.34494 0 1336800 -330.34494 -330.34494 -0.65413037 -1.8970463 -0.087660336 0.022315481 -330.34494 0 1336900 -330.34494 -330.34494 -0.34822041 0.1639991 -0.36201776 -0.84664258 -330.34494 0 1337000 -330.34494 -330.34494 0.060012921 0.025089659 0.1198206 0.035128508 -330.34494 0 1337100 -330.34494 -330.34494 0.044193124 0.020807059 0.076374939 0.035397374 -330.34494 0 1337200 -330.34494 -330.34494 0.030307677 0.022638798 0.047337056 0.020947177 -330.34494 0 1337300 -330.34494 -330.34494 -3.3878073e-05 -0.0010221177 0.00070782688 0.00021265662 -330.34494 0 1337400 -330.34494 -330.34494 -3.4424855e-06 -3.5693722e-06 -3.4450583e-06 -3.3130261e-06 -330.34494 0 1337460 -330.34494 -330.34494 -2.6839256e-09 2.3919597e-08 -7.7087876e-09 -2.4262586e-08 -330.34494 0 Loop time of 0.659863 on 1 procs for 872 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 = -330.344184269 -330.344943104 -330.344943104 Force two-norm initial, final = 0.351141 6.11875e-11 Force max component initial, final = 0.332693 3.0052e-11 Final line search alpha, max atom move = 1 3.0052e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 83.59 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 3.48 Comm | 0.021168 | 0.021168 | 0.021168 | 0.0 | 3.21 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.12 Other | | 0.06321 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337460 -330.30891 -330.30891 242.58676 4.0051431 54.294198 669.46093 -330.30891 0 1337500 -330.3122 -330.3122 59.794019 28.956099 12.685884 137.74007 -330.3122 0 1337600 -330.31231 -330.31231 -0.0071134858 -0.04227094 0.057871467 -0.036940984 -330.31231 0 1337700 -330.31231 -330.31231 0.46834385 0.48503898 0.64442488 0.27556768 -330.31231 0 1337800 -330.31231 -330.31231 0.12736618 0.079881258 0.11879925 0.18341801 -330.31231 0 1337900 -330.31231 -330.31231 -0.051046463 -0.17424204 0.13287599 -0.11177333 -330.31231 0 1338000 -330.31231 -330.31231 -0.090823403 -0.1023177 -0.056375128 -0.11377737 -330.31231 0 1338100 -330.31231 -330.31231 -0.0053625859 -0.0096505267 -0.012604516 0.006167285 -330.31231 0 1338200 -330.31231 -330.31231 0.036911243 0.084193694 0.012183636 0.014356401 -330.31231 0 1338300 -330.31231 -330.31231 0.00020258853 0.00016058948 -0.00085512925 0.0013023054 -330.31231 0 1338330 -330.31231 -330.31231 7.1789999e-05 0.00010641382 0.00015220919 -4.325301e-05 -330.31231 0 Loop time of 0.644805 on 1 procs for 870 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 = -330.308906325 -330.312306719 -330.312306719 Force two-norm initial, final = 0.865853 3.25936e-07 Force max component initial, final = 0.82933 1.88588e-07 Final line search alpha, max atom move = 1 1.88588e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54075 | 0.54075 | 0.54075 | 0.0 | 83.86 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 3.07 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 3.13 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.06317 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338330 -330.25632 -330.25632 301.37157 -40.784416 76.56391 868.33522 -330.25632 0 1338400 -330.26164 -330.26164 -1.9242553 -3.2153779 -3.1980068 0.64061872 -330.26164 0 1338500 -330.2617 -330.2617 -1.4735209 -1.6324563 -1.3390801 -1.4490262 -330.2617 0 1338600 -330.2617 -330.2617 -1.1456873 -0.53579535 -1.227429 -1.6738376 -330.2617 0 1338700 -330.2617 -330.2617 -0.052485441 -0.070442477 -0.015333859 -0.071679988 -330.2617 0 1338800 -330.2617 -330.2617 -0.0020468428 -0.002513684 -0.00099530351 -0.0026315408 -330.2617 0 1338900 -330.2617 -330.2617 -8.6152308e-07 -4.8307078e-06 -3.6399405e-06 5.8860791e-06 -330.2617 0 1339000 -330.2617 -330.2617 -2.9146048e-08 -8.9879475e-07 3.4808043e-07 4.6327618e-07 -330.2617 0 1339100 -330.2617 -330.2617 1.0565571e-08 5.2204868e-09 1.37065e-08 1.2769725e-08 -330.2617 0 1339129 -330.2617 -330.2617 1.728461e-09 7.0263869e-09 -1.6616659e-09 -1.7933803e-10 -330.2617 0 Loop time of 0.615397 on 1 procs for 799 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 = -330.256320523 -330.261700687 -330.261700687 Force two-norm initial, final = 1.12483 1.28137e-11 Force max component initial, final = 1.07588 8.70981e-12 Final line search alpha, max atom move = 1 8.70981e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50256 | 0.50256 | 0.50256 | 0.0 | 81.66 Neigh | 0.03327 | 0.03327 | 0.03327 | 0.0 | 5.41 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 3.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.12 Other | | 0.05883 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339129 -330.19405 -330.19405 322.21066 -77.654876 90.41822 953.86864 -330.19405 0 1339200 -330.20017 -330.20017 -1.9693986 -24.124635 0.55399053 17.662449 -330.20017 0 1339300 -330.20029 -330.20029 1.1554518 2.8530611 -0.14894396 0.76223822 -330.20029 0 1339400 -330.20029 -330.20029 0.5602262 0.6446257 1.277829 -0.24177606 -330.20029 0 1339500 -330.20029 -330.20029 -0.5353514 -0.29598582 -1.1003083 -0.20976012 -330.20029 0 1339578 -330.20029 -330.20029 -0.0095958271 -0.014123111 0.02156797 -0.03623234 -330.20029 0 Loop time of 0.358596 on 1 procs for 449 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194047284 -330.200287981 -330.200287981 Force two-norm initial, final = 1.23855 6.24588e-05 Force max component initial, final = 1.18211 4.48919e-05 Final line search alpha, max atom move = 1 4.48919e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28542 | 0.28542 | 0.28542 | 0.0 | 79.59 Neigh | 0.027135 | 0.027135 | 0.027135 | 0.0 | 7.57 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 3.36 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.11 Other | | 0.03351 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339578 -330.12838 -330.12838 322.6601 -95.732251 97.606699 966.10585 -330.12838 0 1339600 -330.13413 -330.13413 31.804161 -64.746297 189.55912 -29.400337 -330.13413 0 1339700 -330.13457 -330.13457 -15.746965 -10.617038 -13.563819 -23.060036 -330.13457 0 1339800 -330.13457 -330.13457 0.54853371 0.59834717 -0.43930749 1.4865615 -330.13457 0 1339900 -330.13457 -330.13457 0.66754448 0.68249846 0.94758027 0.3725547 -330.13457 0 1340000 -330.13457 -330.13457 -0.00016522509 0.0032658358 0.0024532788 -0.0062147899 -330.13457 0 1340033 -330.13457 -330.13457 9.735088e-06 0.00021025521 -0.00019084416 9.7942159e-06 -330.13457 0 Loop time of 0.380037 on 1 procs for 455 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.12838014 -330.134574343 -330.134574343 Force two-norm initial, final = 1.25624 3.72766e-07 Force max component initial, final = 1.19754 2.60748e-07 Final line search alpha, max atom move = 1 2.60748e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30184 | 0.30184 | 0.30184 | 0.0 | 79.42 Neigh | 0.028932 | 0.028932 | 0.028932 | 0.0 | 7.61 Comm | 0.012664 | 0.012664 | 0.012664 | 0.0 | 3.33 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03605 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 68 Dangerous builds = 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 : 1340033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340033 -330.17758 -330.17758 -195.55096 -45.350591 -3.186923 -538.11537 -330.17758 0 1340100 -330.17976 -330.17976 17.914228 21.487736 43.816379 -11.561431 -330.17976 0 1340200 -330.17977 -330.17977 -0.11712167 -1.0070181 0.24721062 0.40844245 -330.17977 0 1340300 -330.17977 -330.17977 -0.040024584 -0.0016911419 -0.03770758 -0.08067503 -330.17977 0 1340400 -330.17977 -330.17977 0.19830038 0.30022508 0.15602553 0.13865053 -330.17977 0 1340500 -330.17977 -330.17977 0.0023890527 0.0038240879 0.00030033138 0.0030427387 -330.17977 0 1340600 -330.17977 -330.17977 0.00035673626 0.00076821918 -0.00031235624 0.00061434586 -330.17977 0 1340700 -330.17977 -330.17977 9.5238332e-05 0.00033600143 3.2343415e-05 -8.2629851e-05 -330.17977 0 1340800 -330.17977 -330.17977 -5.7244637e-06 5.0446556e-06 -1.9376304e-05 -2.8417431e-06 -330.17977 0 1340899 -330.17977 -330.17977 7.3387754e-09 -2.4731834e-09 9.9068955e-09 1.4582614e-08 -330.17977 0 Loop time of 0.698089 on 1 procs for 866 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 = -330.177578201 -330.179771128 -330.179771128 Force two-norm initial, final = 0.695743 2.31046e-11 Force max component initial, final = 0.667173 1.80817e-11 Final line search alpha, max atom move = 1 1.80817e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59344 | 0.59344 | 0.59344 | 0.0 | 85.01 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.61 Comm | 0.02073 | 0.02073 | 0.02073 | 0.0 | 2.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.12 Other | | 0.06472 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 1340899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340899 -330.11229 -330.11229 299.17 -103.92725 117.51275 883.92449 -330.11229 0 1340900 -330.11263 -330.11263 -317.7221 -480.60306 -363.9356 -108.62764 -330.11263 0 1341000 -330.11742 -330.11742 15.934202 37.369042 25.602893 -15.169329 -330.11742 0 1341100 -330.11745 -330.11745 3.5811002 3.7751978 2.7981835 4.1699192 -330.11745 0 1341200 -330.11745 -330.11745 -0.62696804 -0.88329325 -0.30393308 -0.69367777 -330.11745 0 1341300 -330.11745 -330.11745 -0.031685322 -0.031616553 -0.033185827 -0.030253586 -330.11745 0 1341400 -330.11745 -330.11745 -4.031587e-05 -2.9804886e-05 -5.4628648e-05 -3.6514076e-05 -330.11745 0 1341500 -330.11745 -330.11745 -1.3169709e-06 -4.0447771e-07 -5.6546336e-06 2.1081987e-06 -330.11745 0 1341600 -330.11745 -330.11745 -2.4685054e-08 -5.1800277e-09 8.7201583e-08 -1.5607672e-07 -330.11745 0 1341641 -330.11745 -330.11745 2.395447e-09 -4.8410033e-09 5.940762e-09 6.0865822e-09 -330.11745 0 Loop time of 0.72867 on 1 procs for 742 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112287932 -330.117451649 -330.117451649 Force two-norm initial, final = 1.15522 1.56009e-11 Force max component initial, final = 1.09575 7.54385e-12 Final line search alpha, max atom move = 1 7.54385e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57639 | 0.57639 | 0.57639 | 0.0 | 79.10 Neigh | 0.073636 | 0.073636 | 0.073636 | 0.0 | 10.11 Comm | 0.020259 | 0.020259 | 0.020259 | 0.0 | 2.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.10 Other | | 0.05747 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341641 -330.05462 -330.05462 280.28015 -85.206673 111.66109 814.38605 -330.05462 0 1341700 -330.0588 -330.0588 -3.2608101 -1.7901479 -9.4454369 1.4531547 -330.0588 0 1341800 -330.0589 -330.0589 -4.9146952 -2.7239276 -7.4991567 -4.5210013 -330.0589 0 1341900 -330.0589 -330.0589 -0.80008825 -1.3695187 -0.84529045 -0.1854556 -330.0589 0 1342000 -330.0589 -330.0589 0.026750415 -0.065323263 0.56946501 -0.4238905 -330.0589 0 1342100 -330.0589 -330.0589 0.14467451 0.17409829 0.13023514 0.12969009 -330.0589 0 1342200 -330.0589 -330.0589 0.057029393 0.11468556 -0.10626585 0.16266846 -330.0589 0 1342300 -330.0589 -330.0589 0.32339817 0.3873548 0.4246432 0.15819651 -330.0589 0 1342400 -330.0589 -330.0589 -0.10283007 -0.09308934 -0.15707401 -0.058326849 -330.0589 0 1342500 -330.0589 -330.0589 -3.3895417e-05 -0.00023626067 2.4285786e-05 0.00011028863 -330.0589 0 1342600 -330.0589 -330.0589 -6.7499884e-07 -2.6224215e-05 3.8783694e-06 2.0320849e-05 -330.0589 0 1342700 -330.0589 -330.0589 4.7312802e-09 1.2734917e-06 -2.5021272e-06 1.2428293e-06 -330.0589 0 1342785 -330.0589 -330.0589 7.7337971e-10 -9.8330417e-10 -7.504742e-11 3.3784907e-09 -330.0589 0 Loop time of 0.967239 on 1 procs for 1144 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.054616214 -330.058901241 -330.058901241 Force two-norm initial, final = 1.06273 1.123e-11 Force max component initial, final = 1.00976 4.44642e-12 Final line search alpha, max atom move = 1 4.44642e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81214 | 0.81214 | 0.81214 | 0.0 | 83.96 Neigh | 0.034185 | 0.034185 | 0.034185 | 0.0 | 3.53 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 3.02 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.12 Other | | 0.0904 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342785 -330.00422 -330.00422 250.0345 -61.223537 100.03989 711.28716 -330.00422 0 1342800 -330.0071 -330.0071 -55.608198 73.712777 -173.58996 -66.947408 -330.0071 0 1342900 -330.00743 -330.00743 0.57187768 -1.8239545 4.9543033 -1.4147158 -330.00743 0 1343000 -330.00743 -330.00743 -2.0161166 -2.257837 -3.9058705 0.11535755 -330.00743 0 1343100 -330.00743 -330.00743 -0.22966316 -0.38343593 -0.34921472 0.043661159 -330.00743 0 1343200 -330.00743 -330.00743 -0.0062449029 -0.0054544866 0.0036380815 -0.016918304 -330.00743 0 1343300 -330.00743 -330.00743 -1.8842908e-05 0.0004856421 -0.00033380815 -0.00020836267 -330.00743 0 1343400 -330.00743 -330.00743 -1.2280291e-07 -4.8501791e-07 5.9175911e-07 -4.7514993e-07 -330.00743 0 1343500 -330.00743 -330.00743 2.5588669e-09 -1.3389592e-08 2.3522568e-08 -2.456375e-09 -330.00743 0 1343507 -330.00743 -330.00743 -6.0741496e-10 -2.2545538e-08 -1.0359713e-08 3.1083006e-08 -330.00743 0 Loop time of 0.610642 on 1 procs for 722 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 = -330.00421595 -330.007429851 -330.007429851 Force two-norm initial, final = 0.926433 6.43801e-11 Force max component initial, final = 0.882115 3.85443e-11 Final line search alpha, max atom move = 1 3.85443e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5062 | 0.5062 | 0.5062 | 0.0 | 82.90 Neigh | 0.02893 | 0.02893 | 0.02893 | 0.0 | 4.74 Comm | 0.01852 | 0.01852 | 0.01852 | 0.0 | 3.03 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05611 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343507 -329.96286 -329.96286 206.85944 -43.929026 81.710129 582.79721 -329.96286 0 1343600 -329.96497 -329.96497 26.562197 25.28962 48.475386 5.9215855 -329.96497 0 1343700 -329.96499 -329.96499 0.07595806 -3.0980678 1.9385815 1.3873605 -329.96499 0 1343800 -329.96499 -329.96499 -0.24860465 -0.35832884 -0.17259712 -0.21488798 -329.96499 0 1343900 -329.96499 -329.96499 0.023218192 -0.022492962 0.39015745 -0.29800991 -329.96499 0 1344000 -329.96499 -329.96499 0.0015335165 0.0084005685 -0.00011354349 -0.0036864756 -329.96499 0 1344100 -329.96499 -329.96499 -0.0006358631 -0.00041574915 -0.0014853815 -6.4586455e-06 -329.96499 0 1344200 -329.96499 -329.96499 5.5283549e-06 4.5387975e-06 5.1674384e-06 6.8788289e-06 -329.96499 0 1344260 -329.96499 -329.96499 9.6568928e-07 6.1574036e-07 9.9157514e-07 1.2897523e-06 -329.96499 0 Loop time of 0.732611 on 1 procs for 753 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962856297 -329.964986279 -329.964986279 Force two-norm initial, final = 0.757833 2.44784e-09 Force max component initial, final = 0.722909 1.59971e-09 Final line search alpha, max atom move = 1 1.59971e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59581 | 0.59581 | 0.59581 | 0.0 | 81.33 Neigh | 0.038912 | 0.038912 | 0.038912 | 0.0 | 5.31 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 2.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.11 Other | | 0.07576 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344260 -329.93137 -329.93137 158.47622 -24.936058 59.785172 440.57954 -329.93137 0 1344300 -329.93253 -329.93253 7.5281881 4.1321319 10.678749 7.7736835 -329.93253 0 1344400 -329.93257 -329.93257 -0.23489456 -0.20726925 -0.1526486 -0.34476584 -329.93257 0 1344500 -329.93257 -329.93257 0.33832162 0.83240897 -0.19357298 0.37612888 -329.93257 0 1344600 -329.93257 -329.93257 0.1243768 0.59734227 -0.13354406 -0.090667796 -329.93257 0 1344700 -329.93257 -329.93257 0.00060255431 0.0017027648 -0.0015185529 0.001623451 -329.93257 0 Loop time of 0.471017 on 1 procs for 440 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.931369124 -329.932572959 -329.932572959 Force two-norm initial, final = 0.571386 1.16523e-05 Force max component initial, final = 0.546592 3.7041e-06 Final line search alpha, max atom move = 1 3.7041e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3777 | 0.3777 | 0.3777 | 0.0 | 80.19 Neigh | 0.046485 | 0.046485 | 0.046485 | 0.0 | 9.87 Comm | 0.012257 | 0.012257 | 0.012257 | 0.0 | 2.60 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.09 Other | | 0.03408 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1344700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344700 -329.9105 -329.9105 109.59252 -0.92368922 38.019621 291.68162 -329.9105 0 1344800 -329.91102 -329.91102 -1.4191998 -1.5534536 -2.2288178 -0.47532785 -329.91102 0 1344900 -329.91102 -329.91102 -0.15638023 0.32237049 -0.87503999 0.083528818 -329.91102 0 1345000 -329.91102 -329.91102 -0.028689846 -0.1172327 0.12992479 -0.098761625 -329.91102 0 1345100 -329.91102 -329.91102 0.058502248 0.03867063 0.069358429 0.067477684 -329.91102 0 1345200 -329.91102 -329.91102 -0.0010912513 -0.0009345128 -0.0012281591 -0.0011110819 -329.91102 0 1345300 -329.91102 -329.91102 -0.00025002231 -0.00024734893 -0.00026014519 -0.0002425728 -329.91102 0 1345317 -329.91102 -329.91102 4.5376661e-07 -5.171157e-06 -4.0473973e-06 1.0579854e-05 -329.91102 0 Loop time of 0.757371 on 1 procs for 617 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 = -329.910499809 -329.911021638 -329.911021638 Force two-norm initial, final = 0.377014 2.38436e-08 Force max component initial, final = 0.361915 1.3127e-08 Final line search alpha, max atom move = 1 1.3127e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68034 | 0.68034 | 0.68034 | 0.0 | 89.83 Neigh | 0.016537 | 0.016537 | 0.016537 | 0.0 | 2.18 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 2.05 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.08 Other | | 0.04424 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1345317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345317 -329.90102 -329.90102 53.24028 8.0733088 17.122727 134.5248 -329.90102 0 1345400 -329.90113 -329.90113 0.40191852 -0.4895091 1.3330345 0.36223011 -329.90113 0 1345500 -329.90113 -329.90113 1.3156932 1.0827219 0.48899536 2.3753624 -329.90113 0 1345600 -329.90113 -329.90113 0.37853427 -0.33488121 0.79602253 0.6744615 -329.90113 0 1345700 -329.90113 -329.90113 -0.069211149 0.14903224 -0.52272648 0.16606079 -329.90113 0 1345800 -329.90113 -329.90113 -0.0037310326 -0.031859676 0.012620261 0.0080463178 -329.90113 0 1345900 -329.90113 -329.90113 0.00014206484 -4.9242144e-05 0.001712334 -0.0012368973 -329.90113 0 1346000 -329.90113 -329.90113 9.5636762e-05 0.00026529338 -0.00010931465 0.00013093156 -329.90113 0 1346100 -329.90113 -329.90113 -8.883685e-08 -4.6421191e-08 -1.388393e-07 -8.1250059e-08 -329.90113 0 1346200 -329.90113 -329.90113 4.921028e-08 2.6781135e-08 1.2318365e-08 1.0853134e-07 -329.90113 0 1346213 -329.90113 -329.90113 -3.9179485e-09 1.5061932e-10 -1.0926809e-08 -9.7765565e-10 -329.90113 0 Loop time of 0.929352 on 1 procs for 896 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901017988 -329.901130896 -329.901130896 Force two-norm initial, final = 0.173885 4.07302e-11 Force max component initial, final = 0.166932 1.35599e-11 Final line search alpha, max atom move = 1 1.35599e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75856 | 0.75856 | 0.75856 | 0.0 | 81.62 Neigh | 0.034442 | 0.034442 | 0.034442 | 0.0 | 3.71 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 5.38 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.0852 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1346213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346213 -329.90325 -329.90325 -11.519674 -2.7643391 -3.4829469 -28.311736 -329.90325 0 1346300 -329.90327 -329.90327 -0.16962372 -0.27010628 0.48376349 -0.72252837 -329.90327 0 1346400 -329.90327 -329.90327 -0.78814242 -0.39893325 -0.43090447 -1.5345895 -329.90327 0 1346500 -329.90327 -329.90327 0.44199238 0.63680717 0.60742752 0.081742457 -329.90327 0 1346600 -329.90327 -329.90327 0.013823252 0.012816198 0.012073552 0.016580006 -329.90327 0 1346700 -329.90327 -329.90327 0.00011904561 0.00058113247 0.00039510127 -0.00061909692 -329.90327 0 1346711 -329.90327 -329.90327 -5.3873413e-05 -0.00029409875 -0.00017203138 0.00030450989 -329.90327 0 Loop time of 0.457227 on 1 procs for 498 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 = -329.903246243 -329.90327046 -329.90327046 Force two-norm initial, final = 0.0415277 9.31196e-07 Force max component initial, final = 0.0351338 3.77884e-07 Final line search alpha, max atom move = 1 3.77884e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39645 | 0.39645 | 0.39645 | 0.0 | 86.71 Neigh | 0.0041881 | 0.0041881 | 0.0041881 | 0.0 | 0.92 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 4.21 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.03669 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1346711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346711 -329.91692 -329.91692 -71.839423 -5.4816464 -24.084043 -185.95258 -329.91692 0 1346800 -329.91719 -329.91719 -1.5136935 -7.2652478 -1.2125171 3.9366845 -329.91719 0 1346900 -329.91719 -329.91719 0.14723776 -0.21520877 0.1972555 0.45966656 -329.91719 0 1347000 -329.91719 -329.91719 0.42483134 0.69022498 1.0849418 -0.50067274 -329.91719 0 1347100 -329.91719 -329.91719 -0.33341633 -0.12564903 -0.54941411 -0.32518585 -329.91719 0 1347200 -329.91719 -329.91719 -0.016375694 -0.016992357 -0.017941667 -0.014193059 -329.91719 0 1347300 -329.91719 -329.91719 -8.2201899e-05 0.00010975351 3.4476357e-05 -0.00039083556 -329.91719 0 1347400 -329.91719 -329.91719 -8.4103366e-09 -8.452027e-08 1.1375656e-07 -5.4467296e-08 -329.91719 0 1347500 -329.91719 -329.91719 -6.5746387e-09 7.7792976e-09 8.4710559e-09 -3.597427e-08 -329.91719 0 1347540 -329.91719 -329.91719 -6.5930483e-09 2.5723437e-09 -2.0635374e-08 -1.7161149e-09 -329.91719 0 Loop time of 0.792926 on 1 procs for 829 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.916920458 -329.917189588 -329.917189588 Force two-norm initial, final = 0.242778 2.82857e-11 Force max component initial, final = 0.230758 2.56057e-11 Final line search alpha, max atom move = 1 2.56057e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67575 | 0.67575 | 0.67575 | 0.0 | 85.22 Neigh | 0.020533 | 0.020533 | 0.020533 | 0.0 | 2.59 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 3.73 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.11 Other | | 0.06601 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 46 Dangerous builds = 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 : 1347540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347540 -329.94136 -329.94136 -122.47552 11.148568 -45.082298 -333.49282 -329.94136 0 1347600 -329.94216 -329.94216 26.359303 42.593262 34.067639 2.4170085 -329.94216 0 1347700 -329.94217 -329.94217 -0.32866427 0.51673895 -1.6986832 0.19595144 -329.94217 0 1347800 -329.94217 -329.94217 1.4435716 2.2481998 0.81287962 1.2696354 -329.94217 0 1347900 -329.94217 -329.94217 0.034924962 0.09613232 0.12065412 -0.11201156 -329.94217 0 1348000 -329.94217 -329.94217 -0.0016972032 -0.022718859 0.0015932864 0.016033964 -329.94217 0 1348100 -329.94217 -329.94217 -0.001229297 0.020647193 -0.0081271209 -0.016207963 -329.94217 0 1348200 -329.94217 -329.94217 -0.00035725178 0.00086166469 0.0025787179 -0.0045121379 -329.94217 0 1348300 -329.94217 -329.94217 -0.0047715795 -0.0043903358 -0.0049119999 -0.0050124026 -329.94217 0 1348400 -329.94217 -329.94217 -9.3757178e-09 1.4068346e-07 1.6260498e-07 -3.3141559e-07 -329.94217 0 1348431 -329.94217 -329.94217 8.419272e-08 2.0911296e-07 -7.0370335e-08 1.1383553e-07 -329.94217 0 Loop time of 0.911243 on 1 procs for 891 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.941363699 -329.942166163 -329.942166163 Force two-norm initial, final = 0.433784 3.51553e-10 Force max component initial, final = 0.413822 2.59446e-10 Final line search alpha, max atom move = 1 2.59446e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77913 | 0.77913 | 0.77913 | 0.0 | 85.50 Neigh | 0.031477 | 0.031477 | 0.031477 | 0.0 | 3.45 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.47 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.077 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1348431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348431 -329.97586 -329.97586 -171.36347 27.336816 -66.523718 -474.9035 -329.97586 0 1348500 -329.97743 -329.97743 11.699287 3.7123649 18.482295 12.903201 -329.97743 0 1348600 -329.97746 -329.97746 0.44321274 1.458673 0.13844076 -0.26747556 -329.97746 0 1348700 -329.97746 -329.97746 -0.34595753 -0.45548541 -0.12091598 -0.46147119 -329.97746 0 1348796 -329.97746 -329.97746 0.0039651896 0.0074468959 -0.00057737276 0.0050260458 -329.97746 0 Loop time of 0.37228 on 1 procs for 365 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975860461 -329.977461392 -329.977461392 Force two-norm initial, final = 0.617568 3.99728e-05 Force max component initial, final = 0.58923 9.23763e-06 Final line search alpha, max atom move = 1 9.23763e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31244 | 0.31244 | 0.31244 | 0.0 | 83.93 Neigh | 0.023339 | 0.023339 | 0.023339 | 0.0 | 6.27 Comm | 0.0099688 | 0.0099688 | 0.0099688 | 0.0 | 2.68 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.10 Other | | 0.02612 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348796 -330.01991 -330.01991 -219.66034 35.66031 -85.858012 -608.78331 -330.01991 0 1348800 -330.02074 -330.02074 -488.05261 -918.2852 -453.30273 -92.569905 -330.02074 0 1348900 -330.02254 -330.02254 4.4431761 -5.1256678 10.309565 8.1456316 -330.02254 0 1349000 -330.02254 -330.02254 -0.22158239 -0.00038481412 -0.30828295 -0.35607939 -330.02254 0 1349100 -330.02254 -330.02254 -0.087173399 0.0037216433 -0.1718769 -0.093364941 -330.02254 0 1349141 -330.02254 -330.02254 0.0069677233 -0.00020194491 0.01000691 0.011098205 -330.02254 0 Loop time of 0.400166 on 1 procs for 345 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 = -330.019909735 -330.022540972 -330.022540972 Force two-norm initial, final = 0.79085 2.09827e-05 Force max component initial, final = 0.755226 1.3769e-05 Final line search alpha, max atom move = 1 1.3769e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31832 | 0.31832 | 0.31832 | 0.0 | 79.55 Neigh | 0.040967 | 0.040967 | 0.040967 | 0.0 | 10.24 Comm | 0.010956 | 0.010956 | 0.010956 | 0.0 | 2.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.10 Other | | 0.02946 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349141 -330.07269 -330.07269 -257.31954 49.682271 -98.931217 -722.70968 -330.07269 0 1349200 -330.07634 -330.07634 0.78839509 -3.3898547 0.63843749 5.1166024 -330.07634 0 1349300 -330.07643 -330.07643 0.72860038 1.0334042 0.83777045 0.31462651 -330.07643 0 1349400 -330.07644 -330.07644 0.46095821 0.63283556 1.2048186 -0.45477957 -330.07644 0 1349500 -330.07644 -330.07644 0.018455047 0.084699714 0.052781107 -0.082115679 -330.07644 0 1349503 -330.07644 -330.07644 0.00020534669 -0.016542444 0.02072699 -0.003568506 -330.07644 0 Loop time of 0.400024 on 1 procs for 362 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.072688501 -330.076435591 -330.076435591 Force two-norm initial, final = 0.9382 3.8517e-05 Force max component initial, final = 0.896383 2.57026e-05 Final line search alpha, max atom move = 1 2.57026e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30283 | 0.30283 | 0.30283 | 0.0 | 75.70 Neigh | 0.038542 | 0.038542 | 0.038542 | 0.0 | 9.63 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 4.43 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.10 Other | | 0.04045 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349503 -330.13217 -330.13217 -278.40166 70.769891 -105.01725 -800.9576 -330.13217 0 1349600 -330.13688 -330.13688 -3.6862921 -4.1616044 -7.3625536 0.46528165 -330.13688 0 1349700 -330.13689 -330.13689 -2.0448474 -0.17064089 -5.0783385 -0.88556267 -330.13689 0 1349800 -330.1369 -330.1369 -0.79589753 0.2898438 -1.3507066 -1.3268298 -330.1369 0 1349900 -330.1369 -330.1369 -0.17784784 -0.30746801 -0.14520457 -0.080870921 -330.1369 0 1350000 -330.1369 -330.1369 -0.00042110467 0.0062830969 0.0017471362 -0.0092935471 -330.1369 0 1350100 -330.1369 -330.1369 -0.0018474453 -0.0021287686 -0.0024341718 -0.00097939541 -330.1369 0 1350200 -330.1369 -330.1369 -1.8702318e-05 -8.194414e-05 -4.7617196e-05 7.345438e-05 -330.1369 0 1350286 -330.1369 -330.1369 1.3301563e-07 1.3088067e-07 1.4805064e-07 1.201156e-07 -330.1369 0 Loop time of 0.805863 on 1 procs for 783 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.132174951 -330.136896938 -330.136896938 Force two-norm initial, final = 1.0404 2.87656e-10 Force max component initial, final = 0.993211 1.83549e-10 Final line search alpha, max atom move = 1 1.83549e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65821 | 0.65821 | 0.65821 | 0.0 | 81.68 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 4.48 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 2.71 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.08876 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350286 -330.19478 -330.19478 -283.55526 85.485163 -106.11684 -830.03409 -330.19478 0 1350300 -330.19947 -330.19947 67.279458 34.215849 95.835478 71.787046 -330.19947 0 1350400 -330.20007 -330.20007 2.6457261 3.7617802 2.1177802 2.0576179 -330.20007 0 1350500 -330.20008 -330.20008 -0.55359356 -0.6441879 -0.93493151 -0.081661269 -330.20008 0 1350600 -330.20008 -330.20008 -0.0063150213 0.057580826 0.036728257 -0.11325415 -330.20008 0 1350700 -330.20008 -330.20008 -0.0024759311 0.0037071053 -0.0089465864 -0.0021883121 -330.20008 0 1350800 -330.20008 -330.20008 -0.00085932055 -7.4974019e-05 -0.001528653 -0.00097433461 -330.20008 0 1350900 -330.20008 -330.20008 -1.0505289e-06 -1.1045202e-06 1.5100546e-06 -3.5571211e-06 -330.20008 0 1350942 -330.20008 -330.20008 -5.5869239e-07 -2.4069969e-06 3.3174856e-06 -2.5865659e-06 -330.20008 0 Loop time of 0.714637 on 1 procs for 656 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 = -330.194780948 -330.200083882 -330.200083882 Force two-norm initial, final = 1.07989 6.04848e-09 Force max component initial, final = 1.02902 4.112e-09 Final line search alpha, max atom move = 1 4.112e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59192 | 0.59192 | 0.59192 | 0.0 | 82.83 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 6.70 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.66 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.05498 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350942 -330.2553 -330.2553 -271.46436 86.840948 -102.17572 -799.0583 -330.2553 0 1351000 -330.26039 -330.26039 -4.625135 -10.352357 18.976144 -22.499191 -330.26039 0 1351100 -330.26054 -330.26054 -11.934256 -16.629329 -7.6140563 -11.559382 -330.26054 0 1351200 -330.26054 -330.26054 0.63764765 0.1365056 1.5101915 0.26624585 -330.26054 0 1351300 -330.26054 -330.26054 -0.0092030357 0.21767513 -0.23830896 -0.0069752797 -330.26054 0 1351391 -330.26054 -330.26054 0.0012788657 0.003650543 0.0038317364 -0.0036456823 -330.26054 0 Loop time of 0.470618 on 1 procs for 449 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 = -330.255296646 -330.260542194 -330.260542194 Force two-norm initial, final = 1.04155 1.07074e-05 Force max component initial, final = 0.990382 4.7484e-06 Final line search alpha, max atom move = 1 4.7484e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36268 | 0.36268 | 0.36268 | 0.0 | 77.06 Neigh | 0.049327 | 0.049327 | 0.049327 | 0.0 | 10.48 Comm | 0.013558 | 0.013558 | 0.013558 | 0.0 | 2.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.04451 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351391 -330.30698 -330.30698 -237.02666 76.287859 -90.84137 -696.52646 -330.30698 0 1351400 -330.31037 -330.31037 -253.53625 -320.9922 -282.97929 -156.63726 -330.31037 0 1351500 -330.31131 -330.31131 26.692556 50.891486 0.0028929846 29.18329 -330.31131 0 1351600 -330.31133 -330.31133 0.40074344 -1.0537789 2.888329 -0.63231971 -330.31133 0 1351700 -330.31133 -330.31133 -0.12381887 -0.7926705 -0.41695274 0.83816663 -330.31133 0 1351800 -330.31133 -330.31133 -0.31051268 0.48229607 -0.74418384 -0.66965027 -330.31133 0 1351900 -330.31133 -330.31133 -0.057853967 -0.24181204 0.046145213 0.022104928 -330.31133 0 1352000 -330.31133 -330.31133 -0.31189222 -0.16541605 -0.58714156 -0.18311905 -330.31133 0 1352100 -330.31133 -330.31133 -0.0066338942 -0.0103569 0.0031640086 -0.012708791 -330.31133 0 1352200 -330.31133 -330.31133 -7.9938299e-05 0.00050392918 0.00017787582 -0.0009216199 -330.31133 0 1352300 -330.31133 -330.31133 -2.3827992e-05 -8.0994625e-05 5.0644359e-06 4.4462126e-06 -330.31133 0 1352400 -330.31133 -330.31133 -8.6094041e-07 -2.7775079e-06 -6.5696283e-07 8.5164955e-07 -330.31133 0 1352500 -330.31133 -330.31133 -5.6735027e-08 -3.8163298e-09 -7.8847325e-08 -8.7541425e-08 -330.31133 0 1352543 -330.31133 -330.31133 -5.9136631e-08 -5.6034182e-08 -5.7174652e-08 -6.420106e-08 -330.31133 0 Loop time of 1.22192 on 1 procs for 1152 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306984073 -330.311333833 -330.311333833 Force two-norm initial, final = 0.909695 1.27319e-10 Force max component initial, final = 0.863106 7.95723e-11 Final line search alpha, max atom move = 1 7.95723e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 82.58 Neigh | 0.048732 | 0.048732 | 0.048732 | 0.0 | 3.99 Comm | 0.049104 | 0.049104 | 0.049104 | 0.0 | 4.02 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.10 Other | | 0.1135 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352543 -330.34215 -330.34215 -169.66899 60.037411 -69.468744 -499.57564 -330.34215 0 1352600 -330.34465 -330.34465 29.096363 1.7783211 -7.8625437 93.373311 -330.34465 0 1352700 -330.34471 -330.34471 -0.36583472 0.015029684 -1.0222117 -0.090322174 -330.34471 0 1352800 -330.34471 -330.34471 -0.53355648 -1.6446248 0.18650762 -0.14255223 -330.34471 0 1352900 -330.34471 -330.34471 -0.97795803 -1.2579124 -0.73188685 -0.9440748 -330.34471 0 1353000 -330.34471 -330.34471 -0.071632891 -0.06272722 -0.025960932 -0.12621052 -330.34471 0 1353092 -330.34471 -330.34471 0.0013477328 0.0035078655 0.00012825943 0.00040707358 -330.34471 0 Loop time of 0.593845 on 1 procs for 549 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 = -330.342152316 -330.344712302 -330.344712302 Force two-norm initial, final = 0.655289 4.90609e-06 Force max component initial, final = 0.618929 4.34425e-06 Final line search alpha, max atom move = 1 4.34425e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47949 | 0.47949 | 0.47949 | 0.0 | 80.74 Neigh | 0.044209 | 0.044209 | 0.044209 | 0.0 | 7.44 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 4.32 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.0438 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353092 -330.35388 -330.35388 -51.662464 52.777469 -36.15732 -171.60754 -330.35388 0 1353100 -330.35422 -330.35422 7.6058751 8.8023391 -8.093263 22.108549 -330.35422 0 1353200 -330.35438 -330.35438 0.69870443 -3.2660166 -1.3841243 6.7462543 -330.35438 0 1353300 -330.35438 -330.35438 -0.066326123 1.1002054 -0.52539352 -0.77379028 -330.35438 0 1353400 -330.35438 -330.35438 -0.20920546 -0.84152848 -0.075499699 0.28941179 -330.35438 0 1353500 -330.35438 -330.35438 -0.1197958 0.090858892 -0.41941171 -0.030834578 -330.35438 0 1353600 -330.35438 -330.35438 -0.37123698 -0.64893275 -0.53514808 0.070369874 -330.35438 0 1353700 -330.35438 -330.35438 -0.02176137 -0.0089285363 -0.046686352 -0.0096692232 -330.35438 0 1353800 -330.35438 -330.35438 -0.017275992 -0.017110768 -0.015419411 -0.019297796 -330.35438 0 1353877 -330.35438 -330.35438 -5.8797639e-05 0.0022224131 0.00028354537 -0.0026823513 -330.35438 0 Loop time of 0.794549 on 1 procs for 785 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 = -330.353879014 -330.354384451 -330.354384451 Force two-norm initial, final = 0.239877 4.35901e-06 Force max component initial, final = 0.212573 3.32292e-06 Final line search alpha, max atom move = 1 3.32292e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65346 | 0.65346 | 0.65346 | 0.0 | 82.24 Neigh | 0.030942 | 0.030942 | 0.030942 | 0.0 | 3.89 Comm | 0.040832 | 0.040832 | 0.040832 | 0.0 | 5.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.11 Other | | 0.06831 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353877 -330.33722 -330.33722 152.26716 83.875959 10.00989 362.91562 -330.33722 0 1353900 -330.33837 -330.33837 -11.126647 -4.8304134 -20.831864 -7.7176634 -330.33837 0 1354000 -330.33845 -330.33845 -0.33300461 0.332437 -0.5175366 -0.81391424 -330.33845 0 1354100 -330.33846 -330.33846 -0.041242837 -0.12063384 -0.10574703 0.10265236 -330.33846 0 1354200 -330.33846 -330.33846 0.0023175361 -0.03737458 0.024953992 0.019373197 -330.33846 0 1354300 -330.33846 -330.33846 6.2899121e-06 2.5744062e-05 3.2113087e-05 -3.8987413e-05 -330.33846 0 1354400 -330.33846 -330.33846 -1.9247271e-07 -3.197404e-07 1.8959321e-07 -4.4727095e-07 -330.33846 0 1354500 -330.33846 -330.33846 5.8134889e-10 4.768633e-09 -6.4405854e-09 3.4159991e-09 -330.33846 0 1354506 -330.33846 -330.33846 -6.2513299e-08 -8.7650034e-08 -4.6003057e-08 -5.3886807e-08 -330.33846 0 Loop time of 0.645728 on 1 procs for 629 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 = -330.337223272 -330.338456429 -330.338456429 Force two-norm initial, final = 0.481769 1.40544e-10 Force max component initial, final = 0.449525 1.08584e-10 Final line search alpha, max atom move = 1 1.08584e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 86.01 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.76 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.53 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.11 Other | | 0.05533 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1354506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354506 -330.29458 -330.29458 291.1731 64.287688 40.858511 768.37311 -330.29458 0 1354600 -330.29893 -330.29893 -1.3353353 12.48248 -17.963626 1.4751401 -330.29893 0 1354700 -330.29896 -330.29896 0.43768996 0.18618893 -0.1473793 1.2742602 -330.29896 0 1354800 -330.29896 -330.29896 -0.13566501 -0.55543714 0.38358622 -0.23514412 -330.29896 0 1354900 -330.29896 -330.29896 -0.048295113 0.15588318 -0.44366249 0.14289397 -330.29896 0 1355000 -330.29896 -330.29896 -0.00024422083 -0.0021843994 0.0024637711 -0.0010120341 -330.29896 0 1355100 -330.29896 -330.29896 -6.221531e-06 6.8679839e-05 7.4128995e-05 -0.00016147343 -330.29896 0 1355200 -330.29896 -330.29896 -6.0887095e-09 -3.176577e-09 -3.9081975e-09 -1.1181354e-08 -330.29896 0 1355275 -330.29896 -330.29896 -2.398079e-09 -8.9411877e-10 -4.771118e-09 -1.5290002e-09 -330.29896 0 Loop time of 0.779247 on 1 procs for 769 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294581384 -330.298960971 -330.298960971 Force two-norm initial, final = 0.994825 1.01744e-11 Force max component initial, final = 0.951862 5.91182e-12 Final line search alpha, max atom move = 1 5.91182e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58794 | 0.58794 | 0.58794 | 0.0 | 75.45 Neigh | 0.050567 | 0.050567 | 0.050567 | 0.0 | 6.49 Comm | 0.048444 | 0.048444 | 0.048444 | 0.0 | 6.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.010207 | 0.010207 | 0.010207 | 0.0 | 1.31 Other | | 0.08197 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355275 -330.23534 -330.23534 341.51721 4.4459139 55.365914 964.7398 -330.23534 0 1355300 -330.24148 -330.24148 -22.282766 -49.361736 67.861309 -85.347871 -330.24148 0 1355400 -330.24184 -330.24184 0.74621553 2.3374118 -4.3306005 4.2318352 -330.24184 0 1355500 -330.24185 -330.24185 -2.1348969 -4.1695606 0.57470328 -2.8098333 -330.24185 0 1355600 -330.24185 -330.24185 -0.87847499 -1.6153093 0.1955349 -1.2156506 -330.24185 0 1355700 -330.24185 -330.24185 -0.047186612 -0.10104226 0.097751563 -0.13826914 -330.24185 0 1355800 -330.24185 -330.24185 -0.034987579 -0.033948007 -0.014292208 -0.056722522 -330.24185 0 1355900 -330.24185 -330.24185 -0.021586122 -8.1271366e-05 -0.11500189 0.050324798 -330.24185 0 1356000 -330.24185 -330.24185 -0.0010900616 0.0012179292 -0.00054656369 -0.0039415504 -330.24185 0 1356100 -330.24185 -330.24185 -0.00022179024 0.00014638162 -0.00012862951 -0.00068312284 -330.24185 0 1356200 -330.24185 -330.24185 2.3733147e-06 3.2990809e-06 1.4418284e-06 2.3790347e-06 -330.24185 0 1356300 -330.24185 -330.24185 4.9393837e-09 1.151856e-08 1.3653132e-08 -1.0353541e-08 -330.24185 0 1356381 -330.24185 -330.24185 -4.0175022e-09 2.178848e-09 -4.4923802e-09 -9.7389743e-09 -330.24185 0 Loop time of 1.09354 on 1 procs for 1106 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 = -330.235335171 -330.241847881 -330.241847881 Force two-norm initial, final = 1.24534 1.40083e-11 Force max component initial, final = 1.19537 1.20645e-11 Final line search alpha, max atom move = 1 1.20645e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9278 | 0.9278 | 0.9278 | 0.0 | 84.84 Neigh | 0.031996 | 0.031996 | 0.031996 | 0.0 | 2.93 Comm | 0.02748 | 0.02748 | 0.02748 | 0.0 | 2.51 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.11 Other | | 0.1048 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356381 -330.16695 -330.16695 354.11884 -48.365764 63.511549 1047.2107 -330.16695 0 1356400 -330.17378 -330.17378 -60.786191 -72.749706 -45.876212 -63.732655 -330.17378 0 1356500 -330.1743 -330.1743 -5.2941181 -21.924121 -0.9985901 7.0403568 -330.1743 0 1356600 -330.17434 -330.17434 0.69335356 0.34858322 -0.51466148 2.2461389 -330.17434 0 1356700 -330.17434 -330.17434 0.82760488 1.3935449 -0.49628204 1.5855518 -330.17434 0 1356800 -330.17434 -330.17434 0.024569716 0.025246934 0.023873023 0.024589191 -330.17434 0 1356900 -330.17434 -330.17434 -8.9201031e-06 4.8489884e-05 -4.8294426e-05 -2.6955767e-05 -330.17434 0 1356959 -330.17434 -330.17434 -4.3919324e-07 3.6739603e-05 -4.3137112e-05 5.079929e-06 -330.17434 0 Loop time of 0.579358 on 1 procs for 578 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.166954121 -330.174337785 -330.174337785 Force two-norm initial, final = 1.35304 7.18223e-08 Force max component initial, final = 1.29787 5.3474e-08 Final line search alpha, max atom move = 1 5.3474e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46265 | 0.46265 | 0.46265 | 0.0 | 79.86 Neigh | 0.044327 | 0.044327 | 0.044327 | 0.0 | 7.65 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 2.83 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.11 Other | | 0.05521 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356959 -330.09569 -330.09569 350.16368 -77.70458 69.682884 1058.5127 -330.09569 0 1357000 -330.10281 -330.10281 8.7288972 15.880304 16.077287 -5.7708999 -330.10281 0 1357100 -330.10299 -330.10299 0.94908705 1.0686184 0.35173848 1.4269042 -330.10299 0 1357200 -330.10299 -330.10299 -0.05504204 -0.85653174 0.91248589 -0.22108027 -330.10299 0 1357300 -330.10299 -330.10299 0.20001504 0.29638035 0.21942747 0.084237294 -330.10299 0 1357400 -330.10299 -330.10299 3.9404198e-05 0.0032397455 0.0032828264 -0.0064043593 -330.10299 0 1357500 -330.10299 -330.10299 4.1836986e-06 0.00026941389 -5.6621518e-05 -0.00020024128 -330.10299 0 1357600 -330.10299 -330.10299 -2.7158951e-07 3.4873656e-06 -3.4049748e-06 -8.971593e-07 -330.10299 0 1357700 -330.10299 -330.10299 2.2887359e-08 1.3886192e-08 9.6378098e-10 5.3812104e-08 -330.10299 0 1357751 -330.10299 -330.10299 -1.1781668e-08 -1.6568715e-08 -3.8629415e-09 -1.4913348e-08 -330.10299 0 Loop time of 0.804551 on 1 procs for 792 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 = -330.095694166 -330.102989203 -330.102989203 Force two-norm initial, final = 1.36926 2.96442e-11 Force max component initial, final = 1.3122 2.05501e-11 Final line search alpha, max atom move = 1 2.05501e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67289 | 0.67289 | 0.67289 | 0.0 | 83.64 Neigh | 0.038195 | 0.038195 | 0.038195 | 0.0 | 4.75 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 2.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.11 Other | | 0.06976 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357751 -330.02663 -330.02663 337.9142 -80.996942 75.077011 1019.6625 -330.02663 0 1357800 -330.03307 -330.03307 -23.842045 -31.217109 6.1962845 -46.505312 -330.03307 0 1357900 -330.03319 -330.03319 0.40331013 0.62949094 0.26202976 0.3184097 -330.03319 0 1358000 -330.0332 -330.0332 0.11715329 0.12906791 0.19907395 0.023318008 -330.0332 0 1358100 -330.0332 -330.0332 0.093318591 0.027478836 0.069000314 0.18347662 -330.0332 0 1358200 -330.0332 -330.0332 -0.031063364 -0.02537532 -0.012743701 -0.05507107 -330.0332 0 1358300 -330.0332 -330.0332 -0.00057528574 -0.0099340559 -0.0044856561 0.012693855 -330.0332 0 1358400 -330.0332 -330.0332 0.0037515352 0.0049618816 0.0017635008 0.0045292233 -330.0332 0 1358500 -330.0332 -330.0332 1.0906165e-06 -4.3996903e-05 1.820128e-05 2.9067473e-05 -330.0332 0 1358600 -330.0332 -330.0332 -7.7812348e-08 -2.3539034e-07 -1.3113583e-07 1.3308913e-07 -330.0332 0 1358662 -330.0332 -330.0332 5.3767213e-08 6.3258229e-08 7.3486525e-08 2.4556885e-08 -330.0332 0 Loop time of 0.914604 on 1 procs for 911 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 = -330.026628506 -330.033197911 -330.033197911 Force two-norm initial, final = 1.3191 1.26315e-10 Force max component initial, final = 1.26436 9.11416e-11 Final line search alpha, max atom move = 1 9.11416e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75968 | 0.75968 | 0.75968 | 0.0 | 83.06 Neigh | 0.042338 | 0.042338 | 0.042338 | 0.0 | 4.63 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 2.59 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.10 Other | | 0.08775 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358662 -329.96363 -329.96363 317.58546 -66.517717 78.345886 940.9282 -329.96363 0 1358700 -329.96893 -329.96893 -4.901407 -12.011984 0.69578212 -3.388019 -329.96893 0 1358800 -329.96908 -329.96908 13.845355 22.417865 5.4119908 13.706208 -329.96908 0 1358900 -329.96909 -329.96909 -0.19269619 -0.15272663 -0.17903398 -0.24632796 -329.96909 0 1359000 -329.96909 -329.96909 -0.00037961299 0.0016575059 -0.0026867467 -0.00010959821 -329.96909 0 1359090 -329.96909 -329.96909 1.3559629e-05 4.0199328e-06 2.1023597e-05 1.5635357e-05 -329.96909 0 Loop time of 0.378496 on 1 procs for 428 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963633885 -329.969090388 -329.969090388 Force two-norm initial, final = 1.21629 5.84318e-08 Force max component initial, final = 1.16702 2.60812e-08 Final line search alpha, max atom move = 1 2.60812e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29945 | 0.29945 | 0.29945 | 0.0 | 79.12 Neigh | 0.033453 | 0.033453 | 0.033453 | 0.0 | 8.84 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.12 Other | | 0.03358 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 61 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359090 -329.9092 -329.9092 283.24624 -53.18412 75.347996 827.57484 -329.9092 0 1359100 -329.91269 -329.91269 0.54208712 -341.45313 84.062889 259.0165 -329.91269 0 1359200 -329.91331 -329.91331 15.717115 4.6843514 35.381894 7.085098 -329.91331 0 1359300 -329.91334 -329.91334 -0.17081243 -0.38370372 0.095906351 -0.22463991 -329.91334 0 1359400 -329.91334 -329.91334 -0.75002336 -0.0071828115 -1.3607707 -0.88211655 -329.91334 0 1359500 -329.91334 -329.91334 -0.021652867 -0.27740648 -0.058145811 0.27059368 -329.91334 0 1359600 -329.91334 -329.91334 0.00081484554 -0.00011758094 0.0077282256 -0.005166108 -329.91334 0 1359700 -329.91334 -329.91334 -1.0021766e-05 -2.0910788e-05 -5.5075833e-05 4.5921324e-05 -329.91334 0 1359800 -329.91334 -329.91334 1.1464326e-07 -1.0787039e-06 1.1990793e-06 2.2355439e-07 -329.91334 0 1359900 -329.91334 -329.91334 -3.294932e-08 -1.2786426e-08 -2.3371245e-08 -6.2690289e-08 -329.91334 0 1359962 -329.91334 -329.91334 9.8668886e-09 5.8088978e-09 1.5025114e-08 8.7666541e-09 -329.91334 0 Loop time of 0.926826 on 1 procs for 872 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.909202981 -329.913342634 -329.913342634 Force two-norm initial, final = 1.06912 2.34371e-11 Force max component initial, final = 1.02669 1.86441e-11 Final line search alpha, max atom move = 1 1.86441e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72819 | 0.72819 | 0.72819 | 0.0 | 78.57 Neigh | 0.048283 | 0.048283 | 0.048283 | 0.0 | 5.21 Comm | 0.051664 | 0.051664 | 0.051664 | 0.0 | 5.57 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.10 Other | | 0.09756 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359962 -329.86434 -329.86434 234.50027 -48.773327 64.637822 687.63632 -329.86434 0 1360000 -329.86706 -329.86706 -17.643141 -30.307607 17.564114 -40.18593 -329.86706 0 1360100 -329.86716 -329.86716 -2.7677431 -3.0047423 -2.4300605 -2.8684264 -329.86716 0 1360200 -329.86716 -329.86716 0.048574279 -0.19118899 0.32387132 0.013040512 -329.86716 0 1360300 -329.86716 -329.86716 0.024087535 0.11769671 0.011513321 -0.056947429 -329.86716 0 1360400 -329.86716 -329.86716 0.17467692 0.16680029 0.16778508 0.1894454 -329.86716 0 1360500 -329.86716 -329.86716 0.025213391 0.036670186 0.027503371 0.011466615 -329.86716 0 1360594 -329.86716 -329.86716 0.0026778708 0.0035526895 0.0013951281 0.0030857947 -329.86716 0 Loop time of 0.605662 on 1 procs for 632 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 = -329.864341353 -329.867158954 -329.867158954 Force two-norm initial, final = 0.888252 6.11253e-06 Force max component initial, final = 0.853279 4.40981e-06 Final line search alpha, max atom move = 1 4.40981e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46425 | 0.46425 | 0.46425 | 0.0 | 76.65 Neigh | 0.04674 | 0.04674 | 0.04674 | 0.0 | 7.72 Comm | 0.033782 | 0.033782 | 0.033782 | 0.0 | 5.58 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.12 Other | | 0.06008 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360594 -329.82926 -329.82926 182.27815 -37.591353 49.965944 534.45986 -329.82926 0 1360600 -329.83038 -329.83038 92.060158 118.19956 22.736645 135.24427 -329.83038 0 1360700 -329.83093 -329.83093 -0.82847938 0.13396441 -0.18030574 -2.4390968 -329.83093 0 1360800 -329.83095 -329.83095 0.51927984 1.4007092 -0.1084334 0.26556373 -329.83095 0 1360900 -329.83095 -329.83095 0.15346278 0.35163345 -0.14880415 0.25755904 -329.83095 0 1361000 -329.83095 -329.83095 0.070304599 0.1546916 0.096589144 -0.040366945 -329.83095 0 1361100 -329.83095 -329.83095 0.015064351 0.021663166 0.007060299 0.016469589 -329.83095 0 1361200 -329.83095 -329.83095 0.0010748493 0.0093439654 -0.009897333 0.0037779156 -329.83095 0 1361300 -329.83095 -329.83095 0.00015585512 0.00012199102 0.0001611934 0.00018438093 -329.83095 0 1361400 -329.83095 -329.83095 -6.3499786e-07 1.930529e-06 -3.5727792e-06 -2.6274336e-07 -329.83095 0 1361500 -329.83095 -329.83095 7.5555275e-09 1.6556925e-08 -2.8787716e-09 8.988429e-09 -329.83095 0 1361538 -329.83095 -329.83095 1.9916971e-09 7.1618523e-10 4.6030697e-10 4.7985992e-09 -329.83095 0 Loop time of 0.939061 on 1 procs for 944 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.829259664 -329.830946962 -329.830946962 Force two-norm initial, final = 0.68987 6.58057e-12 Force max component initial, final = 0.663334 5.95531e-12 Final line search alpha, max atom move = 1 5.95531e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78001 | 0.78001 | 0.78001 | 0.0 | 83.06 Neigh | 0.076557 | 0.076557 | 0.076557 | 0.0 | 8.15 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.22 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.06065 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361538 -329.80435 -329.80435 133.44787 -11.207157 34.797764 376.75301 -329.80435 0 1361600 -329.80516 -329.80516 2.9926812 4.7388626 0.84423673 3.3949442 -329.80516 0 1361700 -329.80519 -329.80519 -0.89920293 -1.1278751 -0.46252382 -1.1072099 -329.80519 0 1361800 -329.80519 -329.80519 -0.012947946 -0.025535334 0.0029217663 -0.016230271 -329.80519 0 1361829 -329.80519 -329.80519 -0.0032497692 -0.03716669 -0.030757533 0.058174915 -329.80519 0 Loop time of 0.230405 on 1 procs for 291 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.804349164 -329.805186221 -329.805186221 Force two-norm initial, final = 0.485088 9.65898e-05 Force max component initial, final = 0.467673 7.22115e-05 Final line search alpha, max atom move = 1 7.22115e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17858 | 0.17858 | 0.17858 | 0.0 | 77.51 Neigh | 0.023823 | 0.023823 | 0.023823 | 0.0 | 10.34 Comm | 0.0078092 | 0.0078092 | 0.0078092 | 0.0 | 3.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.12 Other | | 0.01986 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1361829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361829 -329.79036 -329.79036 81.217725 10.367078 19.864298 213.4218 -329.79036 0 1361900 -329.79063 -329.79063 0.98456744 0.1819071 1.8016172 0.97017798 -329.79063 0 1362000 -329.79063 -329.79063 0.33343321 0.38507143 0.25810551 0.3571227 -329.79063 0 1362100 -329.79063 -329.79063 0.39072788 -0.063563866 0.90926606 0.32648144 -329.79063 0 1362200 -329.79063 -329.79063 0.053669714 -0.015575766 -0.058556166 0.23514107 -329.79063 0 1362300 -329.79063 -329.79063 0.00065656167 -0.0038747781 -0.0030596472 0.0089041103 -329.79063 0 1362368 -329.79063 -329.79063 0.00017920378 0.0024271431 -0.0005615801 -0.0013279517 -329.79063 0 Loop time of 0.411464 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.790360816 -329.790634364 -329.790634364 Force two-norm initial, final = 0.274949 3.74401e-06 Force max component initial, final = 0.264957 3.01345e-06 Final line search alpha, max atom move = 1 3.01345e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.342 | 0.342 | 0.342 | 0.0 | 83.12 Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 4.28 Comm | 0.012875 | 0.012875 | 0.012875 | 0.0 | 3.13 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.12 Other | | 0.03837 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 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 : 1362368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362368 -329.78784 -329.78784 17.254785 4.7146749 4.7404465 42.309233 -329.78784 0 1362400 -329.78786 -329.78786 -2.6106208 -3.5557521 -2.6253086 -1.6508018 -329.78786 0 1362500 -329.78786 -329.78786 0.10919915 -1.6935745 0.87548937 1.1456826 -329.78786 0 1362600 -329.78786 -329.78786 -0.00065196954 0.00094444101 0.011735469 -0.014635819 -329.78786 0 1362700 -329.78786 -329.78786 0.01334451 0.016950345 0.00919379 0.013889394 -329.78786 0 1362800 -329.78786 -329.78786 -1.9084769e-06 -3.6228173e-06 -2.3026076e-08 -2.0795873e-06 -329.78786 0 1362843 -329.78786 -329.78786 -1.9219698e-06 -3.0309803e-06 -3.3646055e-06 6.2967641e-07 -329.78786 0 Loop time of 0.355211 on 1 procs for 475 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787842164 -329.787864883 -329.787864883 Force two-norm initial, final = 0.0565126 5.69122e-09 Force max component initial, final = 0.0525295 4.17744e-09 Final line search alpha, max atom move = 1 4.17744e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30368 | 0.30368 | 0.30368 | 0.0 | 85.49 Neigh | 0.0060656 | 0.0060656 | 0.0060656 | 0.0 | 1.71 Comm | 0.0107 | 0.0107 | 0.0107 | 0.0 | 3.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.12 Other | | 0.03426 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1362843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362843 -329.79679 -329.79679 -48.77512 -9.1404897 -10.334456 -126.85041 -329.79679 0 1362900 -329.79691 -329.79691 -0.51449615 -0.3483653 -0.68416749 -0.51095566 -329.79691 0 1363000 -329.79691 -329.79691 -0.18800005 -0.23409773 0.12217841 -0.45208083 -329.79691 0 1363100 -329.79691 -329.79691 -0.043158567 -0.069113038 -0.026357587 -0.034005075 -329.79691 0 1363200 -329.79691 -329.79691 0.018027269 0.065906442 -0.04017827 0.028353635 -329.79691 0 1363300 -329.79691 -329.79691 -0.00038233063 -0.00080494758 -0.00063658865 0.00029454433 -329.79691 0 1363400 -329.79691 -329.79691 -2.8491736e-05 -4.53846e-05 -3.8738762e-05 -1.3518458e-06 -329.79691 0 1363500 -329.79691 -329.79691 -1.5381872e-08 2.8416226e-07 -4.2909479e-07 9.8786919e-08 -329.79691 0 1363529 -329.79691 -329.79691 -8.915002e-09 -2.173236e-08 -1.1802272e-08 6.7896265e-09 -329.79691 0 Loop time of 0.522143 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796786338 -329.796909384 -329.796909384 Force two-norm initial, final = 0.165097 3.46111e-11 Force max component initial, final = 0.157495 2.69814e-11 Final line search alpha, max atom move = 1 2.69814e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44242 | 0.44242 | 0.44242 | 0.0 | 84.73 Neigh | 0.012142 | 0.012142 | 0.012142 | 0.0 | 2.33 Comm | 0.01618 | 0.01618 | 0.01618 | 0.0 | 3.10 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.12 Other | | 0.05065 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1363529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363529 -329.8167 -329.8167 -102.29266 0.73946349 -24.651869 -282.96556 -329.8167 0 1363600 -329.81723 -329.81723 0.37159805 3.4140356 -2.7838206 0.48457918 -329.81723 0 1363700 -329.81724 -329.81724 -0.31650721 1.2777458 -1.2700708 -0.9571966 -329.81724 0 1363800 -329.81724 -329.81724 -0.069510624 -0.27741904 0.065344075 0.0035430928 -329.81724 0 1363900 -329.81724 -329.81724 0.00035941023 -0.00088445244 0.0014757133 0.00048696978 -329.81724 0 1364000 -329.81724 -329.81724 3.4504438e-05 4.2633081e-05 3.8899156e-05 2.1981077e-05 -329.81724 0 1364100 -329.81724 -329.81724 1.7642242e-07 1.4559013e-07 2.5558527e-07 1.2809186e-07 -329.81724 0 1364156 -329.81724 -329.81724 1.7789981e-08 1.9912804e-08 1.0474682e-08 2.2982458e-08 -329.81724 0 Loop time of 0.638241 on 1 procs for 627 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.816702659 -329.817240562 -329.817240562 Force two-norm initial, final = 0.365351 3.99725e-11 Force max component initial, final = 0.351309 2.85338e-11 Final line search alpha, max atom move = 1 2.85338e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55027 | 0.55027 | 0.55027 | 0.0 | 86.22 Neigh | 0.011283 | 0.011283 | 0.011283 | 0.0 | 1.77 Comm | 0.016094 | 0.016094 | 0.016094 | 0.0 | 2.52 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.09 Other | | 0.05986 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1364156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364156 -329.84683 -329.84683 -147.46879 24.644833 -38.702299 -428.34891 -329.84683 0 1364200 -329.848 -329.848 -2.3767863 -11.348662 4.3487524 -0.1304493 -329.848 0 1364300 -329.84805 -329.84805 0.58232549 0.78259359 0.28992402 0.67445885 -329.84805 0 1364400 -329.84805 -329.84805 0.032340006 -0.18325115 0.12522066 0.15505052 -329.84805 0 1364500 -329.84805 -329.84805 -0.04935121 0.031650276 -0.19970623 0.020002326 -329.84805 0 1364600 -329.84805 -329.84805 0.0012013806 0.0010585088 -0.0022456051 0.004791238 -329.84805 0 1364673 -329.84805 -329.84805 -5.2272919e-07 -6.6959013e-07 -1.0071965e-06 1.0859909e-07 -329.84805 0 Loop time of 0.371005 on 1 procs for 517 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.84682666 -329.848047331 -329.848047331 Force two-norm initial, final = 0.553329 1.86231e-08 Force max component initial, final = 0.531757 4.1859e-09 Final line search alpha, max atom move = 1 4.1859e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30621 | 0.30621 | 0.30621 | 0.0 | 82.53 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 5.27 Comm | 0.011629 | 0.011629 | 0.011629 | 0.0 | 3.13 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.12 Other | | 0.03311 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364673 -329.88665 -329.88665 -195.44478 36.404385 -52.582503 -570.15623 -329.88665 0 1364700 -329.88868 -329.88868 51.655584 56.015446 73.679167 25.27214 -329.88868 0 1364800 -329.88883 -329.88883 -1.8762083 -1.19775 -1.6387533 -2.7921218 -329.88883 0 1364900 -329.88883 -329.88883 3.1179323 3.7611847 3.1541588 2.4384534 -329.88883 0 1365000 -329.88883 -329.88883 -0.029317152 -0.019850989 -0.027869844 -0.040230623 -329.88883 0 1365100 -329.88883 -329.88883 -4.8286822e-05 -5.3258324e-05 -4.1542492e-05 -5.005965e-05 -329.88883 0 1365126 -329.88883 -329.88883 -0.00020817104 -0.00019561353 -0.0002205284 -0.00020837121 -329.88883 0 Loop time of 0.342124 on 1 procs for 453 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 = -329.886648046 -329.888828714 -329.888828714 Force two-norm initial, final = 0.736317 4.5243e-07 Force max component initial, final = 0.707705 2.73685e-07 Final line search alpha, max atom move = 1 2.73685e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27251 | 0.27251 | 0.27251 | 0.0 | 79.65 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 8.18 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 3.27 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.02998 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 80 Dangerous builds = 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 : 1365126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365126 -329.93616 -329.93616 -245.64064 33.823787 -64.16449 -706.58121 -329.93616 0 1365200 -329.93951 -329.93951 -7.512004 -39.781295 9.630241 7.6150415 -329.93951 0 1365300 -329.93956 -329.93956 0.23384949 0.12710601 0.2350145 0.33942794 -329.93956 0 1365400 -329.93956 -329.93956 -0.011676696 0.11364989 -0.24556189 0.09688191 -329.93956 0 1365500 -329.93956 -329.93956 -0.20695235 -0.18735905 -0.22414699 -0.20935102 -329.93956 0 1365573 -329.93956 -329.93956 0.023286572 0.061861211 -2.8282455e-05 0.0080267887 -329.93956 0 Loop time of 0.352109 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.936159078 -329.939559049 -329.939559049 Force two-norm initial, final = 0.911094 8.88337e-05 Force max component initial, final = 0.876887 7.67463e-05 Final line search alpha, max atom move = 1 7.67463e-05 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28089 | 0.28089 | 0.28089 | 0.0 | 79.77 Neigh | 0.027269 | 0.027269 | 0.027269 | 0.0 | 7.74 Comm | 0.011684 | 0.011684 | 0.011684 | 0.0 | 3.32 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.11 Other | | 0.03179 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365573 -329.99525 -329.99525 -285.40333 36.763732 -69.437873 -823.53585 -329.99525 0 1365600 -329.99963 -329.99963 -1.4848514 34.751075 -68.275854 29.070224 -329.99963 0 1365700 -329.99996 -329.99996 1.1585351 0.5930901 0.84720372 2.0353114 -329.99996 0 1365800 -329.99996 -329.99996 1.6421752 -0.30238545 2.9991773 2.2297339 -329.99996 0 1365900 -329.99996 -329.99996 1.0354867 1.1116567 1.4953784 0.49942503 -329.99996 0 1366000 -329.99997 -329.99997 -0.50170906 0.59471912 0.76174266 -2.861589 -329.99997 0 1366100 -329.99997 -329.99997 -0.17802354 -0.15135398 -0.21675311 -0.16596353 -329.99997 0 1366200 -329.99997 -329.99997 0.0034383475 0.032788688 -0.0019930957 -0.02048055 -329.99997 0 1366300 -329.99997 -329.99997 8.7787001e-07 -4.4932087e-05 -7.0137633e-06 5.457946e-05 -329.99997 0 1366313 -329.99997 -329.99997 -3.4365814e-05 -7.3418644e-05 2.9751965e-06 -3.2653994e-05 -329.99997 0 Loop time of 1.19955 on 1 procs for 740 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.99524625 -329.999967099 -329.999967099 Force two-norm initial, final = 1.06088 1.4538e-07 Force max component initial, final = 1.0218 9.1058e-08 Final line search alpha, max atom move = 1 9.1058e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 83.96 Neigh | 0.035441 | 0.035441 | 0.035441 | 0.0 | 2.95 Comm | 0.042837 | 0.042837 | 0.042837 | 0.0 | 3.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.1132 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 64 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 : 1366313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366313 -330.06257 -330.06257 -305.75056 52.652316 -67.329952 -902.57405 -330.06257 0 1366400 -330.0684 -330.0684 -35.293099 -31.869061 -26.593866 -47.416368 -330.0684 0 1366500 -330.06844 -330.06844 -0.05080266 -0.3573281 0.23023696 -0.02531684 -330.06844 0 1366600 -330.06844 -330.06844 -0.093028031 -0.10336778 -0.063527859 -0.11218846 -330.06844 0 1366700 -330.06844 -330.06844 0.030348742 0.030023113 0.032280597 0.028742515 -330.06844 0 1366800 -330.06844 -330.06844 -0.00035867836 0.0030809096 0.0016030593 -0.005760004 -330.06844 0 1366900 -330.06844 -330.06844 -6.1280107e-05 -4.2277256e-05 -6.0854557e-05 -8.0708509e-05 -330.06844 0 1367000 -330.06844 -330.06844 -2.2216273e-07 -3.7646486e-06 2.0799244e-06 1.0182359e-06 -330.06844 0 1367100 -330.06844 -330.06844 -3.92081e-09 -5.5408112e-09 -3.2486101e-10 -5.8967578e-09 -330.06844 0 1367174 -330.06844 -330.06844 -1.7822203e-08 -1.1788737e-08 -1.3659337e-08 -2.8018535e-08 -330.06844 0 Loop time of 1.24887 on 1 procs for 861 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062569661 -330.068438721 -330.068438721 Force two-norm initial, final = 1.16303 4.25001e-11 Force max component initial, final = 1.11958 3.47613e-11 Final line search alpha, max atom move = 1 3.47613e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9872 | 0.9872 | 0.9872 | 0.0 | 79.05 Neigh | 0.092331 | 0.092331 | 0.092331 | 0.0 | 7.39 Comm | 0.038876 | 0.038876 | 0.038876 | 0.0 | 3.11 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.08 Other | | 0.1293 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367174 -330.13489 -330.13489 -309.01181 66.222061 -61.905842 -931.35164 -330.13489 0 1367200 -330.1411 -330.1411 -111.85711 -156.09766 -28.314229 -151.15943 -330.1411 0 1367300 -330.14147 -330.14147 0.67467657 -16.744737 15.916929 2.8518373 -330.14147 0 1367400 -330.14148 -330.14148 2.0703422 2.9286476 2.0899542 1.1924248 -330.14148 0 1367500 -330.14148 -330.14148 -0.071262863 -0.27803827 -0.30198986 0.36623954 -330.14148 0 1367600 -330.14148 -330.14148 0.1353966 0.30440041 0.049329696 0.052459678 -330.14148 0 1367700 -330.14148 -330.14148 0.096211952 0.12603766 0.080706662 0.081891536 -330.14148 0 1367800 -330.14148 -330.14148 0.056750969 0.06658611 0.049990921 0.053675875 -330.14148 0 1367900 -330.14148 -330.14148 0.057701716 0.060338564 0.047967185 0.064799397 -330.14148 0 1368000 -330.14148 -330.14148 0.0014795172 0.0024720663 -1.2721663e-05 0.001979207 -330.14148 0 1368100 -330.14148 -330.14148 0.00021414437 0.00021209251 0.0003409108 8.9429801e-05 -330.14148 0 1368200 -330.14148 -330.14148 1.085478e-06 5.8274201e-06 -3.9100291e-06 1.3390431e-06 -330.14148 0 1368300 -330.14148 -330.14148 -1.2202122e-07 -5.3087449e-08 -2.2513381e-07 -8.7842389e-08 -330.14148 0 1368363 -330.14148 -330.14148 -2.9592457e-09 -5.8746971e-09 -3.728799e-09 7.2575911e-10 -330.14148 0 Loop time of 1.03046 on 1 procs for 1189 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 = -330.134887193 -330.141475643 -330.141475643 Force two-norm initial, final = 1.20182 1.54832e-11 Force max component initial, final = 1.15496 7.28148e-12 Final line search alpha, max atom move = 1 7.28148e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83908 | 0.83908 | 0.83908 | 0.0 | 81.43 Neigh | 0.044077 | 0.044077 | 0.044077 | 0.0 | 4.28 Comm | 0.050169 | 0.050169 | 0.050169 | 0.0 | 4.87 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.11 Other | | 0.09571 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368363 -330.20713 -330.20713 -299.87116 62.356192 -56.559368 -905.41031 -330.20713 0 1368400 -330.21351 -330.21351 34.715155 36.20209 54.80056 13.142816 -330.21351 0 1368500 -330.21381 -330.21381 -4.0856038 0.84783356 -2.530719 -10.573926 -330.21381 0 1368600 -330.21382 -330.21382 0.56159485 1.4687028 -0.52457287 0.74065462 -330.21382 0 1368700 -330.21382 -330.21382 0.46527959 0.75126735 0.65164512 -0.0070737068 -330.21382 0 1368800 -330.21382 -330.21382 0.08050985 0.12320391 0.082452924 0.035872718 -330.21382 0 1368900 -330.21382 -330.21382 0.32727924 0.12192747 0.2702967 0.58961356 -330.21382 0 1369000 -330.21382 -330.21382 0.16805064 0.18104841 0.22432644 0.098777087 -330.21382 0 1369100 -330.21382 -330.21382 -9.6059671e-05 -0.0033738797 0.0056427083 -0.0025570076 -330.21382 0 1369200 -330.21382 -330.21382 6.2846999e-05 3.2240442e-05 2.7987671e-05 0.00012831288 -330.21382 0 1369228 -330.21382 -330.21382 8.9182332e-06 0.0003425986 -0.00036194932 4.6105418e-05 -330.21382 0 Loop time of 0.780185 on 1 procs for 865 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 = -330.207130842 -330.213815827 -330.213815827 Force two-norm initial, final = 1.16994 6.35361e-07 Force max component initial, final = 1.12249 4.48631e-07 Final line search alpha, max atom move = 1 4.48631e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64475 | 0.64475 | 0.64475 | 0.0 | 82.64 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 5.37 Comm | 0.023507 | 0.023507 | 0.023507 | 0.0 | 3.01 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.11 Other | | 0.06898 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369228 -330.27278 -330.27278 -277.57558 37.785037 -51.480484 -819.03129 -330.27278 0 1369300 -330.27868 -330.27868 -9.8634891 -37.793451 30.501061 -22.298077 -330.27868 0 1369400 -330.27875 -330.27875 -4.30906 -1.5645438 -10.534486 -0.82815037 -330.27875 0 1369500 -330.27875 -330.27875 -0.40875502 -0.60342809 -0.23151671 -0.39132025 -330.27875 0 1369600 -330.27875 -330.27875 -0.1155762 -0.003979078 -0.1912369 -0.15151261 -330.27875 0 1369700 -330.27875 -330.27875 -0.086040543 -0.048790418 -0.14267214 -0.066659073 -330.27875 0 1369800 -330.27875 -330.27875 0.00059845321 0.00074481878 -0.00051006147 0.0015606023 -330.27875 0 1369824 -330.27875 -330.27875 1.5495165e-05 -6.6821429e-05 0.00021960828 -0.00010630136 -330.27875 0 Loop time of 0.514448 on 1 procs for 596 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272783225 -330.278753037 -330.278753037 Force two-norm initial, final = 1.059 7.40909e-07 Force max component initial, final = 1.01515 2.72136e-07 Final line search alpha, max atom move = 1 2.72136e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40614 | 0.40614 | 0.40614 | 0.0 | 78.95 Neigh | 0.042459 | 0.042459 | 0.042459 | 0.0 | 8.25 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 3.34 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.12 Other | | 0.04793 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369824 -330.32442 -330.32442 -231.95493 0.34924654 -43.726229 -652.4878 -330.32442 0 1369900 -330.32864 -330.32864 -0.30587195 -1.1986572 -4.6391424 4.9201838 -330.32864 0 1370000 -330.32867 -330.32867 -4.8260709 -4.0275447 -4.5342341 -5.9164337 -330.32867 0 1370100 -330.32867 -330.32867 -0.23887038 -0.26766747 0.17956102 -0.62850468 -330.32867 0 1370200 -330.32867 -330.32867 -0.10374788 1.1635834 -1.9512755 0.47644846 -330.32867 0 1370300 -330.32867 -330.32867 -0.001397711 0.0040700963 -0.0057664575 -0.0024967718 -330.32867 0 1370400 -330.32867 -330.32867 -8.7273219e-05 -6.2554661e-05 -0.00010570927 -9.3555724e-05 -330.32867 0 1370500 -330.32867 -330.32867 -1.9883169e-07 -7.2409748e-07 1.5933622e-07 -3.1733807e-08 -330.32867 0 1370600 -330.32867 -330.32867 6.3298995e-08 6.3226004e-08 6.7125004e-08 5.9545978e-08 -330.32867 0 1370658 -330.32867 -330.32867 -1.7931808e-09 8.0988695e-11 -2.1136201e-09 -3.346911e-09 -330.32867 0 Loop time of 0.667478 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324418611 -330.328673038 -330.328673038 Force two-norm initial, final = 0.844571 6.0979e-12 Force max component initial, final = 0.808534 4.14815e-12 Final line search alpha, max atom move = 1 4.14815e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54734 | 0.54734 | 0.54734 | 0.0 | 82.00 Neigh | 0.033636 | 0.033636 | 0.033636 | 0.0 | 5.04 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 3.20 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.12 Other | | 0.0642 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370658 -330.35487 -330.35487 -143.91116 -30.08267 -27.238346 -374.41247 -330.35487 0 1370700 -330.35649 -330.35649 17.0412 21.139231 -7.198383 37.182752 -330.35649 0 1370800 -330.35656 -330.35656 0.86415766 -8.6435389 5.8489361 5.3870757 -330.35656 0 1370900 -330.35657 -330.35657 0.66053288 1.178765 2.4408837 -1.63805 -330.35657 0 1371000 -330.35657 -330.35657 0.066681741 0.019376608 0.044979982 0.13568863 -330.35657 0 1371100 -330.35657 -330.35657 -0.05206114 -0.042568109 -0.05112651 -0.0624888 -330.35657 0 1371200 -330.35657 -330.35657 -0.0093616718 0.014188022 -0.054656212 0.012383175 -330.35657 0 1371300 -330.35657 -330.35657 -0.025408012 -0.028303905 -0.023251638 -0.024668493 -330.35657 0 1371400 -330.35657 -330.35657 1.9846329e-06 -8.971093e-06 8.1793914e-06 6.7456003e-06 -330.35657 0 1371500 -330.35657 -330.35657 7.7415227e-09 1.9786063e-07 -1.4497149e-07 -2.9664579e-08 -330.35657 0 1371564 -330.35657 -330.35657 1.168916e-09 1.0571704e-09 1.4463937e-09 1.003184e-09 -330.35657 0 Loop time of 0.813824 on 1 procs for 906 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354870479 -330.356569997 -330.356569997 Force two-norm initial, final = 0.488244 4.16154e-12 Force max component initial, final = 0.463857 1.79166e-12 Final line search alpha, max atom move = 1 1.79166e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66704 | 0.66704 | 0.66704 | 0.0 | 81.96 Neigh | 0.032492 | 0.032492 | 0.032492 | 0.0 | 3.99 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 2.94 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.12 Other | | 0.08922 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371564 -330.35895 -330.35895 16.830479 -23.638057 10.534858 63.594634 -330.35895 0 1371600 -330.35918 -330.35918 2.3530624 -0.050691605 5.0355241 2.0743546 -330.35918 0 1371700 -330.35919 -330.35919 0.54217154 0.68259561 0.41975988 0.52415912 -330.35919 0 1371800 -330.3592 -330.3592 0.18351497 -0.034610945 0.11438365 0.47077222 -330.3592 0 1371900 -330.3592 -330.3592 0.17954757 0.20739641 0.10834184 0.22290445 -330.3592 0 1372000 -330.3592 -330.3592 0.062276743 0.2713409 0.18991526 -0.27442594 -330.3592 0 1372100 -330.3592 -330.3592 -0.028060977 -0.041320905 -0.020964274 -0.02189775 -330.3592 0 1372200 -330.3592 -330.3592 -0.007005878 0.00032724052 -0.0067699958 -0.014574879 -330.3592 0 1372287 -330.3592 -330.3592 -4.4167093e-06 -2.2605721e-05 1.0642947e-05 -1.2873545e-06 -330.3592 0 Loop time of 0.758088 on 1 procs for 723 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358946046 -330.359196169 -330.359196169 Force two-norm initial, final = 0.10383 7.25975e-07 Force max component initial, final = 0.0787754 1.63591e-07 Final line search alpha, max atom move = 1 1.63591e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 83.18 Neigh | 0.011912 | 0.011912 | 0.011912 | 0.0 | 1.57 Comm | 0.032995 | 0.032995 | 0.032995 | 0.0 | 4.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Other | | 0.08166 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 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 : 1372287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372287 -330.33497 -330.33497 189.26425 -17.750927 61.616869 523.92682 -330.33497 0 1372300 -330.33689 -330.33689 9.9227952 22.681103 3.5699686 3.5173136 -330.33689 0 1372400 -330.33716 -330.33716 -0.60530568 -4.0961554 1.9501643 0.3300741 -330.33716 0 1372500 -330.33716 -330.33716 0.70294899 0.65422505 1.0770762 0.37754575 -330.33716 0 1372600 -330.33716 -330.33716 0.14232289 0.39729118 -0.16310425 0.19278173 -330.33716 0 1372700 -330.33716 -330.33716 -0.11748964 -0.027277966 -0.54592662 0.22073567 -330.33716 0 1372800 -330.33716 -330.33716 -0.017766532 0.30130592 -0.19711997 -0.15748555 -330.33716 0 1372900 -330.33716 -330.33716 0.14831639 0.072292042 0.033412002 0.33924512 -330.33716 0 1373000 -330.33716 -330.33716 0.095274792 0.16818112 0.010653129 0.10699013 -330.33716 0 1373100 -330.33716 -330.33716 2.7052099e-05 -2.9804366e-05 2.3213576e-05 8.7747088e-05 -330.33716 0 1373200 -330.33716 -330.33716 -1.8961191e-05 6.7056857e-06 -6.111848e-05 -2.4707797e-06 -330.33716 0 1373298 -330.33716 -330.33716 -1.2756982e-09 -5.653176e-08 -2.6073038e-08 7.8777704e-08 -330.33716 0 Loop time of 0.827375 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33497097 -330.337160218 -330.337160218 Force two-norm initial, final = 0.680626 3.23307e-10 Force max component initial, final = 0.649001 9.75698e-11 Final line search alpha, max atom move = 1 9.75698e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69252 | 0.69252 | 0.69252 | 0.0 | 83.70 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 3.18 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 3.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.13 Other | | 0.08147 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 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 : 1373298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373298 -330.29066 -330.29066 270.49274 -51.085073 94.013098 768.55019 -330.29066 0 1373300 -330.29104 -330.29104 -15.187232 26.132126 35.882823 -107.57664 -330.29104 0 1373400 -330.29498 -330.29498 5.2958715 9.2039164 11.586979 -4.903281 -330.29498 0 1373500 -330.29499 -330.29499 -0.33367083 -2.0301188 2.8887203 -1.859614 -330.29499 0 1373600 -330.29499 -330.29499 -0.071538178 0.089913705 0.3697701 -0.67429834 -330.29499 0 1373700 -330.29499 -330.29499 -0.026732573 -0.072653184 0.010973909 -0.018518445 -330.29499 0 1373780 -330.29499 -330.29499 -0.0134551 -0.029354388 -0.023884923 0.012874012 -330.29499 0 Loop time of 0.618865 on 1 procs for 482 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290656076 -330.294992728 -330.294992728 Force two-norm initial, final = 1.00015 8.38346e-05 Force max component initial, final = 0.952153 3.63828e-05 Final line search alpha, max atom move = 1 3.63828e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43901 | 0.43901 | 0.43901 | 0.0 | 70.94 Neigh | 0.079995 | 0.079995 | 0.079995 | 0.0 | 12.93 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 5.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.08 Other | | 0.06577 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373780 -330.23424 -330.23424 302.80551 -84.740625 111.76964 881.38751 -330.23424 0 1373800 -330.23928 -330.23928 33.799 -2.7274663 43.578192 60.546274 -330.23928 0 1373900 -330.23967 -330.23967 2.2830496 -1.1378925 7.1124032 0.87463798 -330.23967 0 1374000 -330.23971 -330.23971 -0.2528498 0.18513867 -0.68696603 -0.25672205 -330.23971 0 1374100 -330.23971 -330.23971 -0.0021385649 -0.045702727 -0.020051055 0.059338087 -330.23971 0 1374200 -330.23971 -330.23971 0.00044129978 0.00047449501 0.00041419346 0.00043521086 -330.23971 0 1374300 -330.23971 -330.23971 1.7381143e-07 1.7848911e-07 1.8159757e-07 1.613476e-07 -330.23971 0 1374400 -330.23971 -330.23971 -3.1386626e-08 -1.9142687e-08 -4.1361977e-08 -3.3655214e-08 -330.23971 0 1374459 -330.23971 -330.23971 4.9331568e-09 -7.6086037e-12 1.0028017e-09 1.3804277e-08 -330.23971 0 Loop time of 1.1478 on 1 procs for 679 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.234244898 -330.239708422 -330.239708422 Force two-norm initial, final = 1.14999 2.4699e-11 Force max component initial, final = 1.09215 1.71016e-11 Final line search alpha, max atom move = 1 1.71016e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90659 | 0.90659 | 0.90659 | 0.0 | 78.99 Neigh | 0.081327 | 0.081327 | 0.081327 | 0.0 | 7.09 Comm | 0.018154 | 0.018154 | 0.018154 | 0.0 | 1.58 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.1409 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374459 -330.17245 -330.17245 308.28823 -104.20339 118.33907 910.72902 -330.17245 0 1374500 -330.17796 -330.17796 -13.437416 -18.478506 -4.0049964 -17.828746 -330.17796 0 1374600 -330.17808 -330.17808 6.7594734 5.2455096 5.469302 9.5636085 -330.17808 0 1374700 -330.17808 -330.17808 -2.0125602 -0.093957435 -3.1412414 -2.8024818 -330.17808 0 1374800 -330.17808 -330.17808 -0.052029515 -0.043342443 -0.061436644 -0.051309459 -330.17808 0 1374900 -330.17808 -330.17808 -0.084419192 -0.0052887098 0.059538386 -0.30750725 -330.17808 0 1375000 -330.17808 -330.17808 -0.0080957714 -0.02020918 -0.019335146 0.015257011 -330.17808 0 1375099 -330.17808 -330.17808 0.016590783 0.023453964 0.013274895 0.013043489 -330.17808 0 Loop time of 0.694302 on 1 procs for 640 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.172446943 -330.178083096 -330.178083096 Force two-norm initial, final = 1.19022 4.37597e-05 Force max component initial, final = 1.12874 2.90823e-05 Final line search alpha, max atom move = 1 2.90823e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53285 | 0.53285 | 0.53285 | 0.0 | 76.75 Neigh | 0.070521 | 0.070521 | 0.070521 | 0.0 | 10.16 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 3.56 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.09 Other | | 0.06542 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375099 -330.22278 -330.22278 -200.09117 -43.354969 -5.4179963 -551.50054 -330.22278 0 1375100 -330.22291 -330.22291 160.77271 228.32261 249.95146 4.0440623 -330.22291 0 1375200 -330.22514 -330.22514 3.6128282 -1.1496468 2.8190105 9.1691208 -330.22514 0 1375300 -330.22515 -330.22515 -1.5488431 -0.78026498 -1.5341638 -2.3321005 -330.22515 0 1375400 -330.22515 -330.22515 -0.18351182 -0.27076574 -0.14722978 -0.13253995 -330.22515 0 1375500 -330.22515 -330.22515 0.053073864 0.16871288 -0.053530035 0.044038751 -330.22515 0 1375600 -330.22515 -330.22515 0.07259371 0.053269765 0.091212071 0.073299294 -330.22515 0 1375700 -330.22515 -330.22515 0.0046692409 0.0059404886 0.012216261 -0.0041490272 -330.22515 0 1375800 -330.22515 -330.22515 0.0061682984 0.0057717709 0.004948621 0.0077845032 -330.22515 0 1375900 -330.22515 -330.22515 -1.1285548e-06 -1.3136406e-07 -2.7270832e-06 -5.2721714e-07 -330.22515 0 1376000 -330.22515 -330.22515 6.6231455e-08 4.0424266e-08 4.1719531e-08 1.1655057e-07 -330.22515 0 1376004 -330.22515 -330.22515 -4.019887e-09 -2.658282e-08 -4.7782976e-08 6.2306135e-08 -330.22515 0 Loop time of 0.748903 on 1 procs for 905 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 = -330.222784262 -330.225153496 -330.225153496 Force two-norm initial, final = 0.713258 1.03184e-10 Force max component initial, final = 0.683665 7.72459e-11 Final line search alpha, max atom move = 1 7.72459e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62656 | 0.62656 | 0.62656 | 0.0 | 83.66 Neigh | 0.019759 | 0.019759 | 0.019759 | 0.0 | 2.64 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 2.69 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.08147 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376004 -330.16093 -330.16093 285.99481 -116.39663 137.52095 836.86012 -330.16093 0 1376100 -330.16565 -330.16565 -1.0198831 -4.1072285 -1.3801294 2.4277086 -330.16565 0 1376200 -330.16568 -330.16568 0.24889976 -0.23276935 0.51409577 0.46537285 -330.16568 0 1376300 -330.16568 -330.16568 0.16186213 0.11236114 0.12261692 0.25060835 -330.16568 0 1376400 -330.16568 -330.16568 -0.022580325 -0.029503226 -0.019975576 -0.018262175 -330.16568 0 1376500 -330.16568 -330.16568 1.8996122e-05 0.0020086486 0.00043231952 -0.0023839797 -330.16568 0 1376600 -330.16568 -330.16568 3.502846e-06 2.1838929e-05 1.362706e-05 -2.4957451e-05 -330.16568 0 1376700 -330.16568 -330.16568 -2.8251024e-07 3.0656073e-09 4.2001513e-07 -1.2706115e-06 -330.16568 0 1376800 -330.16568 -330.16568 4.6322491e-09 1.0692874e-08 3.8452802e-09 -6.4140711e-10 -330.16568 0 1376813 -330.16568 -330.16568 -2.4949101e-09 -6.3829504e-09 -7.9855237e-10 -3.0322758e-10 -330.16568 0 Loop time of 0.827052 on 1 procs for 809 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 = -330.16092745 -330.165677028 -330.165677028 Force two-norm initial, final = 1.10168 9.98813e-12 Force max component initial, final = 1.03725 7.91486e-12 Final line search alpha, max atom move = 1 7.91486e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69616 | 0.69616 | 0.69616 | 0.0 | 84.17 Neigh | 0.047646 | 0.047646 | 0.047646 | 0.0 | 5.76 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 2.67 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.10 Other | | 0.06026 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376813 -330.10459 -330.10459 268.31491 -99.135862 127.32988 776.7507 -330.10459 0 1376900 -330.10856 -330.10856 3.3587612 20.664604 7.8619733 -18.450294 -330.10856 0 1377000 -330.10859 -330.10859 -0.75918423 -2.0815289 0.4742195 -0.67024325 -330.10859 0 1377100 -330.10859 -330.10859 -0.28880057 -0.25664152 -0.94825152 0.33849132 -330.10859 0 1377200 -330.10859 -330.10859 0.36425323 1.0689967 0.2380938 -0.21433078 -330.10859 0 1377300 -330.10859 -330.10859 0.001253365 0.0019576037 0.0022866068 -0.00048411535 -330.10859 0 1377386 -330.10859 -330.10859 -0.0012063642 -0.0012633832 -0.00092040331 -0.0014353062 -330.10859 0 Loop time of 0.452605 on 1 procs for 573 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 = -330.10459474 -330.108594107 -330.108594107 Force two-norm initial, final = 1.02045 2.71933e-06 Force max component initial, final = 0.962938 1.7791e-06 Final line search alpha, max atom move = 1 1.7791e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35889 | 0.35889 | 0.35889 | 0.0 | 79.29 Neigh | 0.037693 | 0.037693 | 0.037693 | 0.0 | 8.33 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 3.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.12 Other | | 0.04067 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377386 -330.0546 -330.0546 241.23932 -70.768076 112.41969 682.06634 -330.0546 0 1377400 -330.0573 -330.0573 -9.5233444 -14.928503 -20.204208 6.5626786 -330.0573 0 1377500 -330.05763 -330.05763 3.9245419 -1.256235 11.82584 1.2040207 -330.05763 0 1377600 -330.05763 -330.05763 0.045723488 -1.6524435 0.79998678 0.98962718 -330.05763 0 1377700 -330.05763 -330.05763 0.45907851 0.40584404 0.57402931 0.39736218 -330.05763 0 1377800 -330.05763 -330.05763 -1.7318758e-06 -8.5971598e-05 0.00055051914 -0.00046974317 -330.05763 0 1377900 -330.05763 -330.05763 1.6971453e-07 2.9432799e-06 -9.8375627e-07 -1.45038e-06 -330.05763 0 1377960 -330.05763 -330.05763 -1.3667456e-07 -2.393701e-07 -4.3785182e-08 -1.2686841e-07 -330.05763 0 Loop time of 0.435425 on 1 procs for 574 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.054600467 -330.057634194 -330.057634194 Force two-norm initial, final = 0.893409 3.68125e-10 Force max component initial, final = 0.845724 2.96901e-10 Final line search alpha, max atom move = 1 2.96901e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34766 | 0.34766 | 0.34766 | 0.0 | 79.84 Neigh | 0.035181 | 0.035181 | 0.035181 | 0.0 | 8.08 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 3.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.03762 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377960 -330.0132 -330.0132 202.25801 -45.969374 91.692062 561.05133 -330.0132 0 1378000 -330.01518 -330.01518 3.2602087 0.98654211 8.4916235 0.30246046 -330.01518 0 1378100 -330.01522 -330.01522 -0.042760526 0.32854188 -0.37064216 -0.086181291 -330.01522 0 1378200 -330.01522 -330.01522 0.75915983 1.0322676 0.55871786 0.68649404 -330.01522 0 1378300 -330.01522 -330.01522 -0.33649116 -0.44465734 -0.35254173 -0.21227442 -330.01522 0 1378400 -330.01522 -330.01522 -0.0034909757 -0.0311131 0.015447657 0.0051925152 -330.01522 0 1378500 -330.01522 -330.01522 -2.0670917e-05 0.00019817718 0.00174671 -0.0020068999 -330.01522 0 1378535 -330.01522 -330.01522 0.0026261998 0.0042631812 0.0029541603 0.00066125786 -330.01522 0 Loop time of 0.45204 on 1 procs for 575 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.01319543 -330.015224659 -330.015224659 Force two-norm initial, final = 0.732911 6.50032e-06 Force max component initial, final = 0.695801 5.28841e-06 Final line search alpha, max atom move = 1 5.28841e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37804 | 0.37804 | 0.37804 | 0.0 | 83.63 Neigh | 0.017174 | 0.017174 | 0.017174 | 0.0 | 3.80 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 3.09 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.13 Other | | 0.04215 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1378535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378535 -329.98156 -329.98156 155.79509 -23.696894 66.942643 424.13953 -329.98156 0 1378600 -329.98269 -329.98269 3.3649666 1.2242422 6.1917023 2.6789554 -329.98269 0 1378700 -329.98271 -329.98271 -0.19569061 -0.18327223 -0.20141018 -0.20238943 -329.98271 0 1378800 -329.98271 -329.98271 -0.051203089 -0.0075300644 -0.086533994 -0.059545208 -329.98271 0 1378900 -329.98271 -329.98271 0.066732526 0.00051913257 0.094069651 0.10560879 -329.98271 0 1379000 -329.98271 -329.98271 -0.0018235403 0.00031351672 0.0035895662 -0.0093737037 -329.98271 0 1379100 -329.98271 -329.98271 2.8386167e-06 6.2312948e-05 -6.1316724e-05 7.5196258e-06 -329.98271 0 1379200 -329.98271 -329.98271 -2.9045184e-08 -5.939498e-07 -4.368366e-07 9.4365085e-07 -329.98271 0 1379300 -329.98271 -329.98271 8.0727417e-09 2.9505871e-08 2.6937701e-08 -3.2225347e-08 -329.98271 0 1379387 -329.98271 -329.98271 4.1211415e-09 6.6101829e-09 4.5025807e-09 1.2506609e-09 -329.98271 0 Loop time of 0.630773 on 1 procs for 852 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981559696 -329.982708733 -329.982708733 Force two-norm initial, final = 0.552244 1.04751e-11 Force max component initial, final = 0.526091 8.20056e-12 Final line search alpha, max atom move = 1 8.20056e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53029 | 0.53029 | 0.53029 | 0.0 | 84.07 Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 3.61 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 3.04 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.05769 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379387 -329.96055 -329.96055 106.81569 -0.73381869 41.908626 279.27227 -329.96055 0 1379400 -329.96098 -329.96098 -3.3094213 10.013443 -14.159783 -5.781924 -329.96098 0 1379500 -329.96104 -329.96104 -0.5063669 -1.0709598 0.48201015 -0.93015106 -329.96104 0 1379600 -329.96104 -329.96104 -0.58784581 -1.2452077 0.71217698 -1.2305067 -329.96104 0 1379700 -329.96104 -329.96104 -0.23913729 -0.24189851 -0.30432297 -0.17119039 -329.96104 0 1379800 -329.96104 -329.96104 -0.026999632 -0.073003661 0.040740807 -0.048736042 -329.96104 0 1379900 -329.96104 -329.96104 -7.8709351e-05 0.0093939184 -0.0027121837 -0.0069178627 -329.96104 0 1379928 -329.96104 -329.96104 -0.00025046767 -0.00024418587 -0.00024637525 -0.0002608419 -329.96104 0 Loop time of 0.443308 on 1 procs for 541 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960548805 -329.961042137 -329.961042137 Force two-norm initial, final = 0.362276 6.49306e-07 Force max component initial, final = 0.346446 3.23575e-07 Final line search alpha, max atom move = 1 3.23575e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36414 | 0.36414 | 0.36414 | 0.0 | 82.14 Neigh | 0.023836 | 0.023836 | 0.023836 | 0.0 | 5.38 Comm | 0.013797 | 0.013797 | 0.013797 | 0.0 | 3.11 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.13 Other | | 0.04085 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379928 -329.95094 -329.95094 50.341548 6.8076084 17.839013 126.37802 -329.95094 0 1380000 -329.95104 -329.95104 0.26780942 1.9294867 -0.18117838 -0.94488003 -329.95104 0 1380100 -329.95104 -329.95104 0.71060846 0.26182954 2.3169981 -0.44700225 -329.95104 0 1380200 -329.95104 -329.95104 0.83090916 2.0515158 -0.54810855 0.98932019 -329.95104 0 1380300 -329.95104 -329.95104 -0.077320989 0.08317214 -0.44842993 0.13329482 -329.95104 0 1380400 -329.95104 -329.95104 0.00075248245 -0.0055010248 0.003981158 0.0037773141 -329.95104 0 1380500 -329.95104 -329.95104 0.0011542506 0.0012903538 -0.00029133669 0.0024637347 -329.95104 0 1380600 -329.95104 -329.95104 0.00023774947 0.00048751764 0.00017732273 4.8408027e-05 -329.95104 0 1380700 -329.95104 -329.95104 -1.6975068e-08 -2.728643e-08 8.7015194e-09 -3.2340294e-08 -329.95104 0 1380704 -329.95104 -329.95104 -3.7530113e-08 -4.2872856e-08 -3.5674673e-08 -3.404281e-08 -329.95104 0 Loop time of 0.550127 on 1 procs for 776 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950936154 -329.951039024 -329.951039024 Force two-norm initial, final = 0.163751 1.12075e-10 Force max component initial, final = 0.15679 5.31924e-11 Final line search alpha, max atom move = 1 5.31924e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 85.59 Neigh | 0.010535 | 0.010535 | 0.010535 | 0.0 | 1.91 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 3.03 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.13 Other | | 0.05118 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 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 : 1380704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380704 -329.95304 -329.95304 -13.655842 -3.6700773 -5.6780897 -31.61936 -329.95304 0 1380800 -329.95306 -329.95306 -0.48052212 -1.3939382 -0.65063217 0.60300402 -329.95306 0 1380900 -329.95307 -329.95307 0.76392331 1.0060622 0.89668307 0.38902463 -329.95307 0 1381000 -329.95307 -329.95307 -0.097978945 0.020521992 -0.081208196 -0.23325063 -329.95307 0 1381100 -329.95307 -329.95307 0.050196099 0.070293314 0.11373015 -0.033435172 -329.95307 0 1381200 -329.95307 -329.95307 0.00013826407 0.00059097013 0.00020600962 -0.00038218755 -329.95307 0 1381300 -329.95307 -329.95307 0.00035730018 0.00055197707 0.00010904657 0.00041087688 -329.95307 0 1381400 -329.95307 -329.95307 -5.0543566e-06 -6.3762302e-06 -9.057377e-06 2.7053733e-07 -329.95307 0 1381500 -329.95307 -329.95307 -1.6249233e-09 1.5058154e-09 -2.9105008e-08 2.2724422e-08 -329.95307 0 1381536 -329.95307 -329.95307 -2.2823631e-08 -2.6110866e-08 -2.2790026e-08 -1.9570002e-08 -329.95307 0 Loop time of 0.700289 on 1 procs for 832 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.953039529 -329.953065266 -329.953065266 Force two-norm initial, final = 0.0458666 5.15942e-11 Force max component initial, final = 0.0392301 3.23955e-11 Final line search alpha, max atom move = 1 3.23955e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59869 | 0.59869 | 0.59869 | 0.0 | 85.49 Neigh | 0.0051763 | 0.0051763 | 0.0051763 | 0.0 | 0.74 Comm | 0.032716 | 0.032716 | 0.032716 | 0.0 | 4.67 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.12 Other | | 0.06269 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1381536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381536 -329.96661 -329.96661 -73.365212 -5.9802078 -29.187492 -184.92794 -329.96661 0 1381600 -329.96689 -329.96689 -6.6534293 -3.5233634 -5.8398515 -10.597073 -329.96689 0 1381700 -329.96689 -329.96689 -0.19172788 -0.11208627 -0.22309332 -0.24000404 -329.96689 0 1381800 -329.96689 -329.96689 -0.23017489 -0.31091609 -0.11809923 -0.26150935 -329.96689 0 1381900 -329.96689 -329.96689 -0.12921747 -0.11446759 -0.13096723 -0.14221759 -329.96689 0 1382000 -329.96689 -329.96689 -0.031022822 -0.036259881 -0.019685584 -0.037123001 -329.96689 0 1382100 -329.96689 -329.96689 -1.9102589e-05 -5.6538201e-05 -0.00022770831 0.00022693875 -329.96689 0 1382191 -329.96689 -329.96689 6.3894414e-07 1.0686301e-06 2.0334934e-07 6.4485299e-07 -329.96689 0 Loop time of 0.65873 on 1 procs for 655 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.966614917 -329.966889065 -329.966889065 Force two-norm initial, final = 0.242633 2.78208e-09 Force max component initial, final = 0.229437 1.32574e-09 Final line search alpha, max atom move = 1 1.32574e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56826 | 0.56826 | 0.56826 | 0.0 | 86.27 Neigh | 0.009419 | 0.009419 | 0.009419 | 0.0 | 1.43 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 2.65 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.06269 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1382191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382191 -329.99102 -329.99102 -124.15693 9.8302681 -53.128433 -329.17261 -329.99102 0 1382200 -329.99167 -329.99167 63.820921 61.451396 61.299712 68.711655 -329.99167 0 1382300 -329.99182 -329.99182 -2.2029244 -2.4643084 -1.6439344 -2.5005304 -329.99182 0 1382400 -329.99182 -329.99182 -1.853803 -1.6709222 -1.9448453 -1.9456415 -329.99182 0 1382500 -329.99182 -329.99182 -0.78297559 -0.31711598 -1.0907954 -0.94101536 -329.99182 0 1382600 -329.99182 -329.99182 -1.5855716 -1.6428701 -0.30375582 -2.8100888 -329.99182 0 1382700 -329.99182 -329.99182 -0.029546735 -0.014568838 -0.05786897 -0.016202399 -329.99182 0 1382800 -329.99182 -329.99182 -0.002011372 -0.037145371 0.027260406 0.0038508488 -329.99182 0 1382900 -329.99182 -329.99182 0.015148079 0.014232571 0.011865933 0.019345732 -329.99182 0 1383000 -329.99182 -329.99182 4.5677142e-06 -4.7775256e-05 -1.5193942e-07 6.1630338e-05 -329.99182 0 1383091 -329.99182 -329.99182 1.0442758e-07 1.3287648e-07 6.8902682e-08 1.1150359e-07 -329.99182 0 Loop time of 0.781191 on 1 procs for 900 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 = -329.991015679 -329.991821446 -329.991821446 Force two-norm initial, final = 0.430073 2.31922e-10 Force max component initial, final = 0.408373 1.64824e-10 Final line search alpha, max atom move = 1 1.64824e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65068 | 0.65068 | 0.65068 | 0.0 | 83.29 Neigh | 0.018805 | 0.018805 | 0.018805 | 0.0 | 2.41 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.75 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.11 Other | | 0.08914 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1383091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383091 -330.02551 -330.02551 -172.35985 26.947761 -77.087068 -466.94023 -330.02551 0 1383100 -330.02679 -330.02679 120.14617 117.23967 118.23195 124.96688 -330.02679 0 1383200 -330.0271 -330.0271 2.2839902 2.2590583 4.7439259 -0.1510136 -330.0271 0 1383300 -330.0271 -330.0271 0.30705281 -0.9394781 0.58000338 1.2806332 -330.0271 0 1383400 -330.0271 -330.0271 0.34405446 0.042414609 0.38160398 0.60814479 -330.0271 0 1383500 -330.0271 -330.0271 -0.41405104 -0.4754648 -0.37262567 -0.39406263 -330.0271 0 1383600 -330.0271 -330.0271 -0.0037293507 0.0038053024 -0.010652973 -0.0043403815 -330.0271 0 1383700 -330.0271 -330.0271 -0.055910818 -0.032154864 -0.080319301 -0.05525829 -330.0271 0 1383800 -330.0271 -330.0271 -0.17131898 -0.1475583 -0.18561554 -0.1807831 -330.0271 0 1383900 -330.0271 -330.0271 1.0968223e-06 -3.9711073e-05 5.9299939e-05 -1.6298399e-05 -330.0271 0 1384000 -330.0271 -330.0271 1.4286233e-08 -2.9226831e-08 -4.503305e-07 5.2241603e-07 -330.0271 0 1384029 -330.0271 -330.0271 -8.3741304e-08 -8.5685848e-08 -1.2313438e-07 -4.2403683e-08 -330.0271 0 Loop time of 0.795286 on 1 procs for 938 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.025513712 -330.027104866 -330.027104866 Force two-norm initial, final = 0.609831 2.00599e-10 Force max component initial, final = 0.579225 1.52723e-10 Final line search alpha, max atom move = 1 1.52723e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66215 | 0.66215 | 0.66215 | 0.0 | 83.26 Neigh | 0.036564 | 0.036564 | 0.036564 | 0.0 | 4.60 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 2.75 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.07358 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384029 -330.06939 -330.06939 -216.90894 41.84985 -98.035564 -594.5411 -330.06939 0 1384100 -330.07194 -330.07194 12.798853 10.763411 17.731152 9.901997 -330.07194 0 1384200 -330.07196 -330.07196 -0.67321029 -1.0338573 -0.491483 -0.49429056 -330.07196 0 1384300 -330.07196 -330.07196 -0.53242082 -1.1682464 -0.20670106 -0.22231496 -330.07196 0 1384400 -330.07196 -330.07196 -0.297499 -0.38567317 -0.25125618 -0.25556764 -330.07196 0 1384500 -330.07197 -330.07197 -0.030455731 -0.0053817742 -0.066609624 -0.019375794 -330.07197 0 1384546 -330.07197 -330.07197 -0.0037336297 -0.011266367 0.0019028944 -0.0018374163 -330.07197 0 Loop time of 0.45123 on 1 procs for 517 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.069392337 -330.071965043 -330.071965043 Force two-norm initial, final = 0.775974 1.51762e-05 Force max component initial, final = 0.737399 1.39694e-05 Final line search alpha, max atom move = 1 1.39694e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34385 | 0.34385 | 0.34385 | 0.0 | 76.20 Neigh | 0.04379 | 0.04379 | 0.04379 | 0.0 | 9.70 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.92 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.04984 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384546 -330.12132 -330.12132 -249.65821 63.349211 -112.92733 -699.39652 -330.12132 0 1384600 -330.12483 -330.12483 7.9692237 77.367684 -55.647715 2.1877017 -330.12483 0 1384700 -330.12491 -330.12491 6.9034666 3.1514385 6.2175425 11.341419 -330.12491 0 1384800 -330.12492 -330.12492 0.95047458 1.7939726 0.71922356 0.33822755 -330.12492 0 1384900 -330.12492 -330.12492 -3.9842602 -2.4033437 -4.209077 -5.3403599 -330.12492 0 1385000 -330.12492 -330.12492 -0.070246734 -0.088330728 -0.065595139 -0.056814334 -330.12492 0 1385100 -330.12492 -330.12492 -0.002141828 -0.0022634288 -0.0018344688 -0.0023275865 -330.12492 0 1385142 -330.12492 -330.12492 -0.00024373009 -2.5027466e-06 -0.00096006589 0.00023137837 -330.12492 0 Loop time of 0.595349 on 1 procs for 596 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 = -330.121320748 -330.124915998 -330.124915998 Force two-norm initial, final = 0.912946 1.5353e-06 Force max component initial, final = 0.867286 1.19031e-06 Final line search alpha, max atom move = 1 1.19031e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46041 | 0.46041 | 0.46041 | 0.0 | 77.33 Neigh | 0.063828 | 0.063828 | 0.063828 | 0.0 | 10.72 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 4.61 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.04298 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385142 -330.1787 -330.1787 -268.16595 85.346313 -122.40923 -767.43495 -330.1787 0 1385200 -330.18305 -330.18305 18.300422 -2.4561472 36.844075 20.51334 -330.18305 0 1385300 -330.18314 -330.18314 1.6317401 5.7860339 0.054122681 -0.94493636 -330.18314 0 1385400 -330.18314 -330.18314 0.17019802 0.80769934 2.0081567 -2.305262 -330.18314 0 1385500 -330.18314 -330.18314 0.13073776 -0.38248322 -0.005201356 0.77989785 -330.18314 0 1385600 -330.18314 -330.18314 -0.00049443015 0.012071286 -0.0097654908 -0.0037890853 -330.18314 0 1385700 -330.18314 -330.18314 0.00090662611 0.0011075034 0.0011128968 0.0004994781 -330.18314 0 1385787 -330.18314 -330.18314 -1.8556743e-06 -9.5604513e-06 -1.0070979e-05 1.4064408e-05 -330.18314 0 Loop time of 0.578349 on 1 procs for 645 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178701801 -330.183143471 -330.183143471 Force two-norm initial, final = 1.0032 2.79658e-08 Force max component initial, final = 0.951453 1.74399e-08 Final line search alpha, max atom move = 1 1.74399e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45999 | 0.45999 | 0.45999 | 0.0 | 79.53 Neigh | 0.03848 | 0.03848 | 0.03848 | 0.0 | 6.65 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 4.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.11 Other | | 0.05476 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385787 -330.23746 -330.23746 -271.83634 96.482123 -127.41422 -784.57691 -330.23746 0 1385800 -330.24172 -330.24172 58.842028 78.681606 34.221841 63.622636 -330.24172 0 1385900 -330.24231 -330.24231 -2.4536961 -1.0110008 -2.6465587 -3.7035288 -330.24231 0 1386000 -330.24232 -330.24232 0.28119978 0.014458585 -0.11260749 0.94174823 -330.24232 0 1386100 -330.24232 -330.24232 0.12828586 0.3438947 -0.21305493 0.2540178 -330.24232 0 1386182 -330.24232 -330.24232 0.0044234677 0.0019273347 0.0084749188 0.0028681496 -330.24232 0 Loop time of 0.365873 on 1 procs for 395 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 = -330.237462774 -330.242320805 -330.242320805 Force two-norm initial, final = 1.02796 1.85728e-05 Force max component initial, final = 0.972485 1.0503e-05 Final line search alpha, max atom move = 1 1.0503e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27937 | 0.27937 | 0.27937 | 0.0 | 76.36 Neigh | 0.028158 | 0.028158 | 0.028158 | 0.0 | 7.70 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 2.92 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.04723 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 74 Dangerous builds = 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 : 1386182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386182 -330.29193 -330.29193 -256.00467 94.982242 -125.65024 -737.34601 -330.29193 0 1386200 -330.29608 -330.29608 -9.4876715 -7.9749823 -21.367757 0.8797253 -330.29608 0 1386300 -330.29651 -330.29651 20.102709 7.3278061 15.772617 37.207705 -330.29651 0 1386400 -330.29652 -330.29652 -0.6834295 -0.94058659 -1.1154922 0.0057902488 -330.29652 0 1386500 -330.29652 -330.29652 -0.43920701 -0.62261558 -0.55906344 -0.13594201 -330.29652 0 1386600 -330.29652 -330.29652 -0.038148236 -0.028967412 -0.040823148 -0.044654149 -330.29652 0 1386700 -330.29652 -330.29652 0.0002433814 0.0015350654 -0.00075779307 -4.7128111e-05 -330.29652 0 1386800 -330.29652 -330.29652 1.0634176e-05 1.3715757e-05 7.6845248e-06 1.0502246e-05 -330.29652 0 1386805 -330.29652 -330.29652 -1.2906806e-07 -3.3892501e-07 3.8578765e-08 -8.6857923e-08 -330.29652 0 Loop time of 0.550694 on 1 procs for 623 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 = -330.291930059 -330.296518186 -330.296518186 Force two-norm initial, final = 0.969045 1.47668e-09 Force max component initial, final = 0.913736 4.44827e-10 Final line search alpha, max atom move = 1 4.44827e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43378 | 0.43378 | 0.43378 | 0.0 | 78.77 Neigh | 0.033472 | 0.033472 | 0.033472 | 0.0 | 6.08 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.87 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.03 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.06697 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386805 -330.33493 -330.33493 -212.66464 84.890873 -112.90073 -609.98406 -330.33493 0 1386900 -330.33833 -330.33833 -3.474353 4.0349421 -15.549829 1.0918275 -330.33833 0 1387000 -330.33838 -330.33838 -2.8333675 -12.136555 -2.6332281 6.26968 -330.33838 0 1387100 -330.33838 -330.33838 0.018039475 0.025942657 0.025477517 0.0026982509 -330.33838 0 1387200 -330.33838 -330.33838 -0.0018061735 -0.00033313916 -0.0031428481 -0.0019425333 -330.33838 0 1387300 -330.33838 -330.33838 -6.9020026e-08 -2.1700751e-06 8.571303e-07 1.1058847e-06 -330.33838 0 1387400 -330.33838 -330.33838 6.0288884e-08 7.2486591e-08 5.1659857e-08 5.6720205e-08 -330.33838 0 1387418 -330.33838 -330.33838 -4.4015016e-09 -4.71683e-09 -2.3049198e-09 -6.1827549e-09 -330.33838 0 Loop time of 0.570515 on 1 procs for 613 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334929007 -330.338382679 -330.338382679 Force two-norm initial, final = 0.805745 1.05734e-11 Force max component initial, final = 0.755747 7.66167e-12 Final line search alpha, max atom move = 1 7.66167e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44705 | 0.44705 | 0.44705 | 0.0 | 78.36 Neigh | 0.042936 | 0.042936 | 0.042936 | 0.0 | 7.53 Comm | 0.0307 | 0.0307 | 0.0307 | 0.0 | 5.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.04914 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387418 -330.35866 -330.35866 -127.77104 75.101555 -84.307169 -374.10751 -330.35866 0 1387500 -330.3602 -330.3602 1.8002773 3.8637683 4.6990059 -3.1619423 -330.3602 0 1387600 -330.36021 -330.36021 -1.2912536 -1.2384019 -0.0089700289 -2.6263889 -330.36021 0 1387700 -330.36021 -330.36021 -0.13291295 -0.19730232 -0.056729991 -0.14470653 -330.36021 0 1387800 -330.36021 -330.36021 -0.037587599 -0.023113868 -0.049353961 -0.040294968 -330.36021 0 1387900 -330.36021 -330.36021 -0.015254234 -0.024641315 -0.023518733 0.002397347 -330.36021 0 1388000 -330.36021 -330.36021 -5.1127895e-05 -0.00017602979 -0.00016857364 0.00019121975 -330.36021 0 1388100 -330.36021 -330.36021 -9.8466745e-06 -1.31186e-05 -8.5621234e-06 -7.8592997e-06 -330.36021 0 1388140 -330.36021 -330.36021 -6.1478722e-06 -8.1299186e-06 -4.2690234e-06 -6.0446747e-06 -330.36021 0 Loop time of 0.66721 on 1 procs for 722 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358661643 -330.360214454 -330.360214454 Force two-norm initial, final = 0.503927 1.40362e-08 Force max component initial, final = 0.463421 1.00674e-08 Final line search alpha, max atom move = 1 1.00674e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50537 | 0.50537 | 0.50537 | 0.0 | 75.74 Neigh | 0.077517 | 0.077517 | 0.077517 | 0.0 | 11.62 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.73 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.06535 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388140 -330.35674 -330.35674 29.223335 90.741475 -37.42694 34.35547 -330.35674 0 1388200 -330.35699 -330.35699 -4.0172572 -8.0075519 4.8769783 -8.9211979 -330.35699 0 1388300 -330.357 -330.357 -0.70136643 1.6086382 -0.86674037 -2.8459971 -330.357 0 1388400 -330.357 -330.357 0.012715048 -0.021459482 0.077910898 -0.018306273 -330.357 0 1388500 -330.357 -330.357 -0.00054978581 -0.001070892 -0.0011413425 0.00056287699 -330.357 0 1388570 -330.357 -330.357 5.7885612e-07 1.4939037e-06 -2.2322005e-06 2.4748651e-06 -330.357 0 Loop time of 0.321122 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356741598 -330.356997783 -330.356997783 Force two-norm initial, final = 0.141048 5.38997e-08 Force max component initial, final = 0.112391 1.54108e-08 Final line search alpha, max atom move = 1 1.54108e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26929 | 0.26929 | 0.26929 | 0.0 | 83.86 Neigh | 0.012689 | 0.012689 | 0.012689 | 0.0 | 3.95 Comm | 0.0097589 | 0.0097589 | 0.0097589 | 0.0 | 3.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.13 Other | | 0.02891 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 34 Dangerous builds = 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 : 1388570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388570 -330.32547 -330.32547 245.32502 128.55202 13.594651 593.82838 -330.32547 0 1388600 -330.32812 -330.32812 54.535518 61.910961 24.160749 77.534845 -330.32812 0 1388700 -330.32828 -330.32828 -4.970441 -6.1040739 -8.1619142 -0.6453348 -330.32828 0 1388800 -330.32828 -330.32828 2.0422598 3.8672367 1.45772 0.80182256 -330.32828 0 1388900 -330.32828 -330.32828 0.49419596 1.3471363 -0.51008179 0.64553333 -330.32828 0 1389000 -330.32828 -330.32828 -0.041478299 -0.021038242 -0.097919978 -0.0054766758 -330.32828 0 1389100 -330.32828 -330.32828 -0.0011234752 -0.0055161596 -0.048715946 0.05086168 -330.32828 0 1389200 -330.32828 -330.32828 -0.00084562464 0.0083116552 -0.005296639 -0.0055518901 -330.32828 0 1389300 -330.32828 -330.32828 0.00014040082 0.00031034282 4.0200353e-07 0.00011045762 -330.32828 0 1389400 -330.32828 -330.32828 -3.0252268e-07 2.8531217e-06 6.6978671e-06 -1.0458557e-05 -330.32828 0 1389500 -330.32828 -330.32828 -2.4728303e-09 2.2176189e-09 -6.0252838e-09 -3.6108261e-09 -330.32828 0 1389512 -330.32828 -330.32828 -9.4538021e-10 -9.0919144e-09 9.9779829e-09 -3.7222091e-09 -330.32828 0 Loop time of 0.826012 on 1 procs for 942 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 = -330.325472451 -330.328281827 -330.328281827 Force two-norm initial, final = 0.782395 2.12033e-11 Force max component initial, final = 0.735524 1.2362e-11 Final line search alpha, max atom move = 1 1.2362e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67646 | 0.67646 | 0.67646 | 0.0 | 81.89 Neigh | 0.032242 | 0.032242 | 0.032242 | 0.0 | 3.90 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 4.18 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.11 Other | | 0.08166 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389512 -330.27175 -330.27175 347.61643 87.085992 40.086024 915.67726 -330.27175 0 1389600 -330.27771 -330.27771 4.4534271 3.1483767 8.3461862 1.8657184 -330.27771 0 1389700 -330.27775 -330.27775 0.16430894 1.700202 -0.20436231 -1.0029129 -330.27775 0 1389800 -330.27775 -330.27775 0.26121317 -0.43031788 0.8097113 0.40424609 -330.27775 0 1389900 -330.27775 -330.27775 -0.24372904 -0.065294498 -0.2849606 -0.38093201 -330.27775 0 1390000 -330.27775 -330.27775 -0.0057982105 -0.0075802229 -0.0011236032 -0.0086908052 -330.27775 0 1390071 -330.27775 -330.27775 -0.00011079842 -3.3110941e-05 -0.00011847404 -0.00018081027 -330.27775 0 Loop time of 0.444987 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271750132 -330.277753539 -330.277753539 Force two-norm initial, final = 1.18588 3.18306e-07 Force max component initial, final = 1.13439 2.23953e-07 Final line search alpha, max atom move = 1 2.23953e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35408 | 0.35408 | 0.35408 | 0.0 | 79.57 Neigh | 0.037733 | 0.037733 | 0.037733 | 0.0 | 8.48 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 3.22 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.11 Other | | 0.03825 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390071 -330.20449 -330.20449 378.71938 18.422799 51.319955 1066.4154 -330.20449 0 1390100 -330.21194 -330.21194 -24.066669 -13.65666 -27.450696 -31.092652 -330.21194 0 1390200 -330.21225 -330.21225 -16.889498 -18.633721 -25.60232 -6.4324526 -330.21225 0 1390300 -330.21226 -330.21226 -1.3884597 -1.2195554 0.012052676 -2.9578763 -330.21226 0 1390400 -330.21226 -330.21226 -0.99549768 -1.0845241 -2.0354073 0.13343835 -330.21226 0 1390500 -330.21226 -330.21226 -0.31453701 -0.32898652 -0.41710059 -0.19752393 -330.21226 0 1390600 -330.21226 -330.21226 -0.14804873 -0.15581063 -0.17598955 -0.11234601 -330.21226 0 1390700 -330.21226 -330.21226 -0.011980253 -0.006156864 -0.033934909 0.0041510147 -330.21226 0 1390800 -330.21226 -330.21226 0.00027239428 -0.0032404222 -0.0040776207 0.0081352257 -330.21226 0 1390900 -330.21226 -330.21226 5.8792847e-05 5.3805387e-05 6.8634827e-05 5.3938326e-05 -330.21226 0 1390970 -330.21226 -330.21226 1.3841711e-07 1.4195488e-07 1.2586632e-07 1.4743014e-07 -330.21226 0 Loop time of 0.703742 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 = -330.204489969 -330.212256367 -330.212256367 Force two-norm initial, final = 1.37577 3.42091e-10 Force max component initial, final = 1.32146 1.82647e-10 Final line search alpha, max atom move = 1 1.82647e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58421 | 0.58421 | 0.58421 | 0.0 | 83.01 Neigh | 0.032272 | 0.032272 | 0.032272 | 0.0 | 4.59 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 3.08 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.12 Other | | 0.06456 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390970 -330.13064 -330.13064 379.11318 -38.323753 56.071711 1119.5916 -330.13064 0 1391000 -330.13858 -330.13858 -28.078623 -10.305527 -87.390764 13.460423 -330.13858 0 1391100 -330.13889 -330.13889 8.4440406 8.440822 3.3443058 13.546994 -330.13889 0 1391200 -330.1389 -330.1389 1.695669 5.3315985 -0.028437379 -0.21615404 -330.1389 0 1391300 -330.1389 -330.1389 0.20072793 0.28499819 0.033837427 0.28334818 -330.1389 0 1391400 -330.1389 -330.1389 0.006211402 0.0059697383 -0.0015683464 0.014232814 -330.1389 0 1391500 -330.1389 -330.1389 0.0028754412 -0.012708905 0.023790289 -0.0024550613 -330.1389 0 1391600 -330.1389 -330.1389 5.7173528e-05 0.00013390646 4.8790815e-05 -1.1176688e-05 -330.1389 0 1391700 -330.1389 -330.1389 8.9021319e-07 -4.3682487e-05 -5.085163e-05 9.7204756e-05 -330.1389 0 1391763 -330.1389 -330.1389 -8.005583e-08 -8.0251208e-08 -9.6679343e-08 -6.3236938e-08 -330.1389 0 Loop time of 0.611651 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13063712 -330.138899247 -330.138899247 Force two-norm initial, final = 1.44454 4.23477e-10 Force max component initial, final = 1.38772 1.19862e-10 Final line search alpha, max atom move = 1 1.19862e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50862 | 0.50862 | 0.50862 | 0.0 | 83.16 Neigh | 0.026108 | 0.026108 | 0.026108 | 0.0 | 4.27 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.06 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.12 Other | | 0.05732 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 73 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 : 1391763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391763 -330.05602 -330.05602 367.49121 -68.063679 59.769998 1110.7673 -330.05602 0 1391800 -330.06353 -330.06353 7.9708093 9.8578995 -21.770121 35.82465 -330.06353 0 1391900 -330.06389 -330.06389 -0.004441248 -1.2674299 2.3741704 -1.1200642 -330.06389 0 1392000 -330.06389 -330.06389 0.2782915 0.30347116 -0.81030931 1.3417126 -330.06389 0 1392100 -330.06389 -330.06389 -2.7394858 -2.1379123 -2.3731716 -3.7073735 -330.06389 0 1392200 -330.06389 -330.06389 0.099922129 0.088104312 0.2346078 -0.022945722 -330.06389 0 1392300 -330.06389 -330.06389 0.0045091933 0.012539626 0.016178171 -0.015190217 -330.06389 0 1392400 -330.06389 -330.06389 0.0061839683 0.016198304 0.00093487678 0.0014187237 -330.06389 0 1392500 -330.06389 -330.06389 0.0079775852 0.0082504984 0.0078875539 0.0077947033 -330.06389 0 1392600 -330.06389 -330.06389 7.7823993e-09 -3.2151928e-09 -5.7246138e-09 3.2287005e-08 -330.06389 0 1392664 -330.06389 -330.06389 5.22509e-09 3.2283583e-09 9.8783665e-10 1.1459075e-08 -330.06389 0 Loop time of 0.700176 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 = -330.056020025 -330.063893682 -330.063893682 Force two-norm initial, final = 1.43406 1.76487e-11 Force max component initial, final = 1.37715 1.42041e-11 Final line search alpha, max atom move = 1 1.42041e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58048 | 0.58048 | 0.58048 | 0.0 | 82.90 Neigh | 0.032405 | 0.032405 | 0.032405 | 0.0 | 4.63 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 3.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.12 Other | | 0.06447 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392664 -329.98536 -329.98536 350.24122 -70.20417 64.155934 1056.7719 -329.98536 0 1392700 -329.99201 -329.99201 -6.5996746 16.575307 -23.939836 -12.434495 -329.99201 0 1392800 -329.99228 -329.99228 -1.522727 -1.8168221 -1.0558674 -1.6954915 -329.99228 0 1392900 -329.99228 -329.99228 -1.1650943 0.25955077 -1.818147 -1.9366868 -329.99228 0 1393000 -329.99228 -329.99228 -0.17715355 0.1028252 -0.31913799 -0.31514788 -329.99228 0 1393100 -329.99228 -329.99228 0.050850813 -0.052199022 0.10632683 0.098424631 -329.99228 0 1393200 -329.99228 -329.99228 0.001958311 0.0024684413 0.0019319719 0.0014745197 -329.99228 0 1393300 -329.99228 -329.99228 0.00027338171 -0.0010979248 0.00059725063 0.0013208193 -329.99228 0 1393400 -329.99228 -329.99228 2.2199341e-08 -1.9442729e-08 1.2645479e-07 -4.0414037e-08 -329.99228 0 1393488 -329.99228 -329.99228 -5.0780088e-10 -5.1049274e-09 5.4532236e-09 -1.8716988e-09 -329.99228 0 Loop time of 0.675584 on 1 procs for 824 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.985357784 -329.992280611 -329.992280611 Force two-norm initial, final = 1.36403 1.1514e-11 Force max component initial, final = 1.31056 6.76447e-12 Final line search alpha, max atom move = 1 6.76447e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57169 | 0.57169 | 0.57169 | 0.0 | 84.62 Neigh | 0.02668 | 0.02668 | 0.02668 | 0.0 | 3.95 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 2.83 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.12 Other | | 0.05715 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393488 -329.92211 -329.92211 324.29043 -58.456242 66.638212 964.68931 -329.92211 0 1393500 -329.92708 -329.92708 24.850063 24.404489 47.354365 2.7913356 -329.92708 0 1393600 -329.92774 -329.92774 -1.1949662 -0.86146109 -2.3892131 -0.33422454 -329.92774 0 1393700 -329.92774 -329.92774 -0.36487218 -0.44773936 -0.059186148 -0.58769105 -329.92774 0 1393800 -329.92774 -329.92774 -0.41549972 -0.37069655 -0.71546662 -0.160336 -329.92774 0 1393900 -329.92774 -329.92774 0.94690312 1.2419114 0.35930707 1.2394909 -329.92774 0 1394000 -329.92774 -329.92774 0.18636604 -0.085232801 0.45021247 0.19411844 -329.92774 0 1394100 -329.92774 -329.92774 0.15743093 0.27353095 0.021944084 0.17681774 -329.92774 0 1394200 -329.92774 -329.92774 0.012755113 -0.018245499 0.2591372 -0.20262636 -329.92774 0 1394265 -329.92774 -329.92774 -8.6624416e-05 0.0014187483 0.0020784791 -0.0037571007 -329.92774 0 Loop time of 0.617654 on 1 procs for 777 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922111456 -329.927743201 -329.927743201 Force two-norm initial, final = 1.24429 9.32759e-06 Force max component initial, final = 1.19669 4.65998e-06 Final line search alpha, max atom move = 1 4.65998e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5033 | 0.5033 | 0.5033 | 0.0 | 81.49 Neigh | 0.028717 | 0.028717 | 0.028717 | 0.0 | 4.65 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 2.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.11 Other | | 0.06637 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1394265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394265 -329.86818 -329.86818 283.29795 -52.176405 62.806768 839.26347 -329.86818 0 1394300 -329.8722 -329.8722 121.69366 38.446015 197.14011 129.49485 -329.8722 0 1394400 -329.87236 -329.87236 5.3569273 4.2887476 -0.18393635 11.965971 -329.87236 0 1394500 -329.87236 -329.87236 -0.0084086457 -0.12687775 -0.073453306 0.17510512 -329.87236 0 1394600 -329.87236 -329.87236 0.058015625 0.031841201 0.041333866 0.10087181 -329.87236 0 1394700 -329.87236 -329.87236 4.4626989e-05 0.00021022281 -4.2287054e-05 -3.4054788e-05 -329.87236 0 1394787 -329.87236 -329.87236 -1.525034e-05 3.721546e-06 -4.1212408e-05 -8.2601576e-06 -329.87236 0 Loop time of 0.430926 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.868178122 -329.872362123 -329.872362123 Force two-norm initial, final = 1.08219 1.26999e-07 Force max component initial, final = 1.04137 5.11479e-08 Final line search alpha, max atom move = 1 5.11479e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34372 | 0.34372 | 0.34372 | 0.0 | 79.76 Neigh | 0.033578 | 0.033578 | 0.033578 | 0.0 | 7.79 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 3.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.03891 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394787 -329.82403 -329.82403 230.6092 -51.539003 52.778233 690.58837 -329.82403 0 1394800 -329.82648 -329.82648 -19.133375 -15.677819 -41.626444 -0.095862462 -329.82648 0 1394900 -329.82682 -329.82682 -7.7717673 -8.3768303 2.5811164 -17.519588 -329.82682 0 1395000 -329.82682 -329.82682 -0.17556721 0.15306999 -0.54465212 -0.1351195 -329.82682 0 1395100 -329.82682 -329.82682 -0.018129298 0.047778697 0.086611163 -0.18877775 -329.82682 0 1395200 -329.82682 -329.82682 0.0006818371 0.0050094501 -0.0069125615 0.0039486227 -329.82682 0 1395222 -329.82682 -329.82682 0.0039321979 0.0016053377 0.0053200349 0.0048712211 -329.82682 0 Loop time of 0.468453 on 1 procs for 435 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824025114 -329.826822675 -329.826822675 Force two-norm initial, final = 0.890714 9.33854e-06 Force max component initial, final = 0.857091 6.6039e-06 Final line search alpha, max atom move = 1 6.6039e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38948 | 0.38948 | 0.38948 | 0.0 | 83.14 Neigh | 0.032689 | 0.032689 | 0.032689 | 0.0 | 6.98 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 2.63 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.0334 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395222 -329.78964 -329.78964 178.07194 -38.698962 40.590154 532.32463 -329.78964 0 1395300 -329.79127 -329.79127 4.6362184 -2.5039702 21.962299 -5.5496738 -329.79127 0 1395400 -329.79129 -329.79129 2.0090491 3.2904342 3.2938705 -0.55715744 -329.79129 0 1395500 -329.79129 -329.79129 0.68181313 1.6661831 0.61198598 -0.23272965 -329.79129 0 1395600 -329.79129 -329.79129 0.013966209 0.12551671 0.38859006 -0.47220815 -329.79129 0 1395700 -329.79129 -329.79129 -0.0034098734 0.0017929365 -0.0059855453 -0.0060370113 -329.79129 0 1395800 -329.79129 -329.79129 -0.001452054 0.0051492303 -0.012207411 0.0027020188 -329.79129 0 1395900 -329.79129 -329.79129 -0.00011183598 -0.0008295041 -0.00013360788 0.00062760406 -329.79129 0 1396000 -329.79129 -329.79129 8.7180209e-07 1.1607927e-06 2.0155509e-06 -5.6093727e-07 -329.79129 0 1396100 -329.79129 -329.79129 2.8368767e-08 3.9011684e-08 1.829359e-08 2.7801027e-08 -329.79129 0 1396123 -329.79129 -329.79129 -1.8463506e-09 -1.2803271e-08 -6.0153014e-09 1.3279521e-08 -329.79129 0 Loop time of 0.666627 on 1 procs for 901 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789639886 -329.791293301 -329.791293301 Force two-norm initial, final = 0.68618 2.4227e-11 Force max component initial, final = 0.660798 1.64834e-11 Final line search alpha, max atom move = 1 1.64834e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55734 | 0.55734 | 0.55734 | 0.0 | 83.61 Neigh | 0.027839 | 0.027839 | 0.027839 | 0.0 | 4.18 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.06 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.12 Other | | 0.06009 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396123 -329.76539 -329.76539 129.95272 -9.9183001 28.34988 371.42657 -329.76539 0 1396200 -329.76619 -329.76619 0.22653297 -8.4659883 11.072297 -1.9267097 -329.76619 0 1396300 -329.7662 -329.7662 -2.764283 -5.2216757 -3.5472779 0.47610453 -329.7662 0 1396400 -329.7662 -329.7662 -0.23321826 -0.98504636 -0.36261986 0.64801144 -329.7662 0 1396500 -329.7662 -329.7662 0.025132947 0.021523414 -7.4254543e-05 0.053949683 -329.7662 0 1396600 -329.7662 -329.7662 -6.5219208e-06 -0.00014050565 -8.3596149e-05 0.00020453604 -329.7662 0 1396644 -329.7662 -329.7662 -2.3724092e-07 4.3437691e-06 1.167212e-05 -1.6727612e-05 -329.7662 0 Loop time of 0.436127 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.765390751 -329.766199448 -329.766199448 Force two-norm initial, final = 0.47767 3.77213e-08 Force max component initial, final = 0.461139 2.07673e-08 Final line search alpha, max atom move = 1 2.07673e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35223 | 0.35223 | 0.35223 | 0.0 | 80.76 Neigh | 0.028642 | 0.028642 | 0.028642 | 0.0 | 6.57 Comm | 0.014002 | 0.014002 | 0.014002 | 0.0 | 3.21 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.04061 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396644 -329.75202 -329.75202 77.743777 11.650068 16.00941 205.57185 -329.75202 0 1396700 -329.75227 -329.75227 -0.2057383 0.42570329 -5.7312568 4.6883386 -329.75227 0 1396800 -329.75228 -329.75228 -1.7757534 1.0447705 -4.6911552 -1.6808756 -329.75228 0 1396900 -329.75228 -329.75228 -0.63900453 -1.8750561 0.12505523 -0.1670127 -329.75228 0 1397000 -329.75228 -329.75228 -0.46730423 -0.28272665 -0.45872373 -0.66046232 -329.75228 0 1397100 -329.75228 -329.75228 0.21981514 0.178148 0.29996679 0.18133064 -329.75228 0 1397200 -329.75228 -329.75228 0.0013979875 -0.00056129941 -0.0030881227 0.0078433846 -329.75228 0 1397300 -329.75228 -329.75228 -0.0075375821 -0.0067772617 -0.023990056 0.0081545716 -329.75228 0 1397400 -329.75228 -329.75228 6.8697239e-05 0.00029636821 0.00049591759 -0.00058619408 -329.75228 0 1397500 -329.75228 -329.75228 -2.6908365e-06 -1.6630288e-06 -2.3799295e-06 -4.0295512e-06 -329.75228 0 1397600 -329.75228 -329.75228 -1.9555801e-09 1.4942301e-09 -3.049676e-09 -4.3112943e-09 -329.75228 0 1397629 -329.75228 -329.75228 2.3318259e-10 -1.8276006e-09 6.4995485e-10 1.8771935e-09 -329.75228 0 Loop time of 0.728885 on 1 procs for 985 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 = -329.752023276 -329.752279482 -329.752279482 Force two-norm initial, final = 0.264848 4.53788e-12 Force max component initial, final = 0.255254 2.33085e-12 Final line search alpha, max atom move = 1 2.33085e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61306 | 0.61306 | 0.61306 | 0.0 | 84.11 Neigh | 0.024832 | 0.024832 | 0.024832 | 0.0 | 3.41 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 3.05 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.06769 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397629 -329.75005 -329.75005 13.379682 4.232978 3.1538354 32.752233 -329.75005 0 1397700 -329.75007 -329.75007 -0.77201027 0.13025124 -1.0434659 -1.4028161 -329.75007 0 1397800 -329.75007 -329.75007 -0.17282211 -0.15420845 -0.22198062 -0.14227726 -329.75007 0 1397900 -329.75007 -329.75007 -0.37478982 -0.43276339 -0.015409681 -0.67619639 -329.75007 0 1398000 -329.75007 -329.75007 0.30688997 0.42677089 0.42580601 0.068093004 -329.75007 0 1398100 -329.75007 -329.75007 -0.0028073297 -0.021553553 0.0040209184 0.009110646 -329.75007 0 1398200 -329.75007 -329.75007 9.022724e-05 7.0550693e-05 0.00014149152 5.8639503e-05 -329.75007 0 1398237 -329.75007 -329.75007 -0.00020436319 -0.00016218255 -0.00030228039 -0.00014862662 -329.75007 0 Loop time of 0.540681 on 1 procs for 608 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.75005487 -329.75007452 -329.75007452 Force two-norm initial, final = 0.0449873 4.65231e-07 Force max component initial, final = 0.0406705 3.75366e-07 Final line search alpha, max atom move = 1 3.75366e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47708 | 0.47708 | 0.47708 | 0.0 | 88.24 Neigh | 0.0048559 | 0.0048559 | 0.0048559 | 0.0 | 0.90 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 2.52 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.11 Other | | 0.04442 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 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 : 1398237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398237 -329.75947 -329.75947 -52.282112 -10.308973 -9.5217896 -137.01557 -329.75947 0 1398300 -329.7596 -329.7596 -2.4621136 -3.5999027 -2.1546489 -1.6317892 -329.7596 0 1398400 -329.75961 -329.75961 -0.30694059 -1.9576115 -1.3310807 2.3678704 -329.75961 0 1398500 -329.75961 -329.75961 0.31638947 0.45387317 0.24602986 0.24926538 -329.75961 0 1398600 -329.75961 -329.75961 -0.020805703 -0.065510212 -0.011215543 0.014308646 -329.75961 0 1398700 -329.75961 -329.75961 -0.0055245105 -0.0095722296 0.0020844594 -0.0090857613 -329.75961 0 1398800 -329.75961 -329.75961 4.7976551e-07 -7.2638177e-06 -2.162345e-05 3.0326565e-05 -329.75961 0 1398900 -329.75961 -329.75961 -5.4957231e-08 1.6775873e-06 4.462422e-06 -6.304881e-06 -329.75961 0 1398987 -329.75961 -329.75961 -4.5643689e-08 -2.0078698e-07 -6.4190323e-07 7.0575915e-07 -329.75961 0 Loop time of 0.659493 on 1 procs for 750 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.759473075 -329.75960763 -329.75960763 Force two-norm initial, final = 0.177712 1.2167e-09 Force max component initial, final = 0.170143 8.76399e-10 Final line search alpha, max atom move = 1 8.76399e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57133 | 0.57133 | 0.57133 | 0.0 | 86.63 Neigh | 0.015152 | 0.015152 | 0.015152 | 0.0 | 2.30 Comm | 0.017427 | 0.017427 | 0.017427 | 0.0 | 2.64 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.11 Other | | 0.05471 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398987 -329.77981 -329.77981 -104.41644 0.55680859 -21.104246 -292.70188 -329.77981 0 1399000 -329.78032 -329.78032 -26.867913 -16.62231 -13.321467 -50.659962 -329.78032 0 1399100 -329.78037 -329.78037 -1.9433575 -3.5987298 0.3692405 -2.6005831 -329.78037 0 1399200 -329.78037 -329.78037 0.11803886 1.3630447 -1.1183774 0.10944935 -329.78037 0 1399300 -329.78037 -329.78037 -0.015191817 0.13985852 -0.14678619 -0.038647783 -329.78037 0 1399400 -329.78037 -329.78037 0.0013010661 -0.0040255108 0.0041930621 0.003735647 -329.78037 0 1399500 -329.78037 -329.78037 0.0023487265 0.0036721487 0.0036948235 -0.00032079279 -329.78037 0 1399531 -329.78037 -329.78037 -0.00022848788 -0.00076387965 -0.00029091611 0.00036933211 -329.78037 0 Loop time of 0.418423 on 1 procs for 544 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 = -329.779813974 -329.780373549 -329.780373549 Force two-norm initial, final = 0.377142 4.86194e-06 Force max component initial, final = 0.363454 9.56814e-07 Final line search alpha, max atom move = 1 9.56814e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34343 | 0.34343 | 0.34343 | 0.0 | 82.08 Neigh | 0.021917 | 0.021917 | 0.021917 | 0.0 | 5.24 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.12 Other | | 0.03936 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399531 -329.81033 -329.81033 -147.39511 26.792702 -31.892226 -437.08582 -329.81033 0 1399600 -329.81156 -329.81156 -1.4688659 -2.3136991 0.31408208 -2.4069807 -329.81156 0 1399700 -329.81158 -329.81158 0.53508099 0.46449767 0.56752924 0.57321607 -329.81158 0 1399800 -329.81158 -329.81158 0.17181647 0.32810689 -0.014308355 0.20165087 -329.81158 0 1399900 -329.81158 -329.81158 -0.00048648848 0.014232755 -0.00607993 -0.0096122902 -329.81158 0 1400000 -329.81158 -329.81158 -0.00085342089 -0.003433367 -0.0014793855 0.0023524898 -329.81158 0 1400021 -329.81158 -329.81158 0.0040756476 0.0067122884 -0.0028435106 0.0083581651 -329.81158 0 Loop time of 0.509016 on 1 procs for 490 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810333571 -329.811580824 -329.811580824 Force two-norm initial, final = 0.563693 1.50321e-05 Force max component initial, final = 0.542687 1.0378e-05 Final line search alpha, max atom move = 1 1.0378e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41143 | 0.41143 | 0.41143 | 0.0 | 80.83 Neigh | 0.033539 | 0.033539 | 0.033539 | 0.0 | 6.59 Comm | 0.026193 | 0.026193 | 0.026193 | 0.0 | 5.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.10 Other | | 0.03727 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400021 -329.85054 -329.85054 -193.33205 40.742094 -42.424505 -578.31375 -329.85054 0 1400100 -329.85274 -329.85274 -7.4754055 -3.6460835 -8.9014191 -9.8787139 -329.85274 0 1400200 -329.85276 -329.85276 0.079999906 0.018683359 0.62629176 -0.4049754 -329.85276 0 1400300 -329.85276 -329.85276 -0.060489453 -0.063564354 0.002709951 -0.12061396 -329.85276 0 1400400 -329.85276 -329.85276 0.89485591 0.9487288 0.78607491 0.94976402 -329.85276 0 1400500 -329.85276 -329.85276 -0.026297741 -0.098287243 -0.038442622 0.057836643 -329.85276 0 1400600 -329.85276 -329.85276 -0.04980688 -0.066864303 -0.033611794 -0.048944542 -329.85276 0 1400700 -329.85276 -329.85276 0.002079699 0.0086197655 0.0013271028 -0.0037077713 -329.85276 0 1400800 -329.85276 -329.85276 -0.00025570461 -0.00023965041 -0.00025424498 -0.00027321846 -329.85276 0 1400900 -329.85276 -329.85276 6.0151303e-08 -1.486053e-07 1.5794487e-07 1.7111434e-07 -329.85276 0 1401000 -329.85276 -329.85276 6.6620188e-09 -1.2085547e-08 5.5773187e-09 2.6494285e-08 -329.85276 0 1401039 -329.85276 -329.85276 -4.0268759e-09 2.490245e-09 -3.8431947e-09 -1.0727678e-08 -329.85276 0 Loop time of 0.864992 on 1 procs for 1018 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850542627 -329.852755694 -329.852755694 Force two-norm initial, final = 0.745837 1.5184e-11 Force max component initial, final = 0.717941 1.33188e-11 Final line search alpha, max atom move = 1 1.33188e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7393 | 0.7393 | 0.7393 | 0.0 | 85.47 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 2.79 Comm | 0.023853 | 0.023853 | 0.023853 | 0.0 | 2.76 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.11 Other | | 0.07656 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1401039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401039 -329.90053 -329.90053 -243.81079 36.985877 -51.953205 -716.46504 -329.90053 0 1401100 -329.90395 -329.90395 -2.4978868 -3.5858236 -2.1641227 -1.7437141 -329.90395 0 1401200 -329.90399 -329.90399 -0.63133503 -0.17419302 -0.5451132 -1.1746989 -329.90399 0 1401300 -329.90399 -329.90399 -0.38414881 -0.25573411 -1.1831795 0.28646716 -329.90399 0 1401400 -329.90399 -329.90399 0.53258315 0.74618311 -1.2146225 2.0661888 -329.90399 0 1401500 -329.90399 -329.90399 0.025354087 -0.002758456 0.085708452 -0.0068877344 -329.90399 0 1401527 -329.90399 -329.90399 5.3381286e-06 0.00036000468 -0.0012336852 0.00088969489 -329.90399 0 Loop time of 0.406758 on 1 procs for 488 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900531953 -329.903992245 -329.903992245 Force two-norm initial, final = 0.922518 5.43701e-06 Force max component initial, final = 0.889291 1.68577e-06 Final line search alpha, max atom move = 1 1.68577e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3305 | 0.3305 | 0.3305 | 0.0 | 81.25 Neigh | 0.026726 | 0.026726 | 0.026726 | 0.0 | 6.57 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 3.19 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.036 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401527 -329.9605 -329.9605 -287.60869 33.718734 -57.330995 -839.21381 -329.9605 0 1401600 -329.96525 -329.96525 -3.2395672 -5.3718217 -1.6574128 -2.689467 -329.96525 0 1401700 -329.96536 -329.96536 -0.42745956 -2.4227937 1.595405 -0.45499002 -329.96536 0 1401800 -329.96536 -329.96536 -0.22972386 -0.44817994 -0.36220251 0.12121086 -329.96536 0 1401900 -329.96536 -329.96536 -0.19404474 -0.46369148 -1.2384179 1.1199752 -329.96536 0 1402000 -329.96537 -329.96537 -0.050738085 -0.11652445 0.053319728 -0.089009536 -329.96537 0 1402100 -329.96537 -329.96537 -0.035111398 -0.037907636 -0.052680289 -0.014746269 -329.96537 0 1402178 -329.96537 -329.96537 -0.00072415352 -7.9807902e-05 -0.0044999956 0.0024073429 -329.96537 0 Loop time of 0.51697 on 1 procs for 651 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 = -329.960503495 -329.965365076 -329.965365076 Force two-norm initial, final = 1.07948 8.74058e-06 Force max component initial, final = 1.04142 5.58278e-06 Final line search alpha, max atom move = 1 5.58278e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43162 | 0.43162 | 0.43162 | 0.0 | 83.49 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 3.90 Comm | 0.01593 | 0.01593 | 0.01593 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.14 Other | | 0.0484 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1402178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402178 -330.02963 -330.02963 -313.31975 43.921649 -56.483848 -927.39706 -330.02963 0 1402200 -330.03528 -330.03528 -8.1407977 8.5764873 -29.260246 -3.7386341 -330.03528 0 1402300 -330.03577 -330.03577 1.0335838 0.317886 -0.39032216 3.1731875 -330.03577 0 1402400 -330.03577 -330.03577 0.34223471 0.6327276 0.48923176 -0.095255226 -330.03577 0 1402500 -330.03577 -330.03577 -0.022980835 0.0087918263 -0.16789576 0.090161424 -330.03577 0 1402600 -330.03577 -330.03577 -0.00073511807 -0.0035268505 -0.00028530836 0.0016068047 -330.03577 0 1402700 -330.03577 -330.03577 0.0001289529 0.00060359032 -0.00036424716 0.00014751554 -330.03577 0 1402770 -330.03577 -330.03577 1.5881441e-07 4.0867028e-07 2.1367847e-07 -1.4590553e-07 -330.03577 0 Loop time of 0.441911 on 1 procs for 592 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.029628368 -330.035770926 -330.035770926 Force two-norm initial, final = 1.19313 1.33808e-09 Force max component initial, final = 1.15054 5.06767e-10 Final line search alpha, max atom move = 1 5.06767e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36538 | 0.36538 | 0.36538 | 0.0 | 82.68 Neigh | 0.021163 | 0.021163 | 0.021163 | 0.0 | 4.79 Comm | 0.013842 | 0.013842 | 0.013842 | 0.0 | 3.13 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.13 Other | | 0.04085 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402770 -330.10512 -330.10512 -321.18516 55.872111 -52.471816 -966.95577 -330.10512 0 1402800 -330.11178 -330.11178 -42.328701 -1.1648006 -7.4582363 -118.36307 -330.11178 0 1402900 -330.11214 -330.11214 0.10085845 0.28081067 -0.028424025 0.050188702 -330.11214 0 1403000 -330.11214 -330.11214 -0.091730792 -0.014348076 -0.62942596 0.36858166 -330.11214 0 1403100 -330.11214 -330.11214 -0.066825171 -0.050991997 -0.068008185 -0.081475331 -330.11214 0 1403200 -330.11214 -330.11214 -2.0028275e-05 -0.00055837037 -0.00041944057 0.00091772612 -330.11214 0 1403202 -330.11214 -330.11214 -0.0080454391 -0.0068566528 -0.007607099 -0.0096725655 -330.11214 0 Loop time of 0.505993 on 1 procs for 432 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.105115514 -330.112143083 -330.112143083 Force two-norm initial, final = 1.24567 1.75227e-05 Force max component initial, final = 1.19928 1.19991e-05 Final line search alpha, max atom move = 1 1.19991e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42767 | 0.42767 | 0.42767 | 0.0 | 84.52 Neigh | 0.033783 | 0.033783 | 0.033783 | 0.0 | 6.68 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 2.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.08 Other | | 0.03194 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403202 -330.1822 -330.1822 -317.43101 50.91423 -49.18935 -954.01791 -330.1822 0 1403300 -330.18946 -330.18946 9.9277305 28.67624 -10.644907 11.751859 -330.18946 0 1403400 -330.18952 -330.18952 -1.4690664 -2.5517308 0.2597866 -2.115255 -330.18952 0 1403500 -330.18953 -330.18953 -0.33811001 0.6191424 0.087502944 -1.7209754 -330.18953 0 1403600 -330.18953 -330.18953 -0.15363013 -0.028160414 -0.31872118 -0.11400881 -330.18953 0 1403700 -330.18953 -330.18953 -0.037145838 0.00051746613 0.01085272 -0.1228077 -330.18953 0 1403800 -330.18953 -330.18953 -0.0010087722 -0.0039929767 0.00044415281 0.00052250719 -330.18953 0 1403900 -330.18953 -330.18953 -3.252436e-05 2.4743623e-05 -4.6195775e-05 -7.6120927e-05 -330.18953 0 1404000 -330.18953 -330.18953 7.5508872e-08 3.7226752e-08 7.6189287e-09 1.8168093e-07 -330.18953 0 1404059 -330.18953 -330.18953 -4.9642532e-09 -3.4740676e-09 -5.2520744e-09 -6.1666177e-09 -330.18953 0 Loop time of 0.716707 on 1 procs for 857 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 = -330.182198251 -330.189525741 -330.189525741 Force two-norm initial, final = 1.23075 1.14022e-11 Force max component initial, final = 1.1829 7.64791e-12 Final line search alpha, max atom move = 1 7.64791e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58096 | 0.58096 | 0.58096 | 0.0 | 81.06 Neigh | 0.030484 | 0.030484 | 0.030484 | 0.0 | 4.25 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 2.80 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.11 Other | | 0.08423 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404059 -330.25465 -330.25465 -303.14587 22.826885 -46.838079 -885.42642 -330.25465 0 1404100 -330.26124 -330.26124 -9.5289997 -74.813133 61.116841 -14.890707 -330.26124 0 1404200 -330.26149 -330.26149 13.641864 15.636149 28.319053 -3.0296107 -330.26149 0 1404300 -330.26151 -330.26151 -0.36710186 -0.84820291 0.84822584 -1.1013285 -330.26151 0 1404400 -330.26151 -330.26151 -0.70091214 -0.48561632 -0.18170417 -1.4354159 -330.26151 0 1404500 -330.26151 -330.26151 0.0088559746 0.05061428 0.014915773 -0.03896213 -330.26151 0 1404600 -330.26151 -330.26151 0.0033663078 -0.021812769 0.035701591 -0.0037898983 -330.26151 0 1404700 -330.26151 -330.26151 0.011239592 0.04844621 -0.0076964774 -0.0070309569 -330.26151 0 1404800 -330.26151 -330.26151 0.0003072415 0.00066370976 0.00013930489 0.00011870984 -330.26151 0 1404900 -330.26151 -330.26151 -5.3909341e-07 2.8623851e-06 -2.0648531e-06 -2.4148122e-06 -330.26151 0 1405000 -330.26151 -330.26151 9.6759943e-09 7.1223391e-09 1.2581522e-08 9.3241218e-09 -330.26151 0 1405010 -330.26151 -330.26151 4.4089369e-09 4.7088075e-09 1.8905019e-09 6.6275015e-09 -330.26151 0 Loop time of 0.79018 on 1 procs for 951 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254649893 -330.261509468 -330.261509468 Force two-norm initial, final = 1.14332 2.04744e-11 Force max component initial, final = 1.09756 8.21726e-12 Final line search alpha, max atom move = 1 8.21726e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63136 | 0.63136 | 0.63136 | 0.0 | 79.90 Neigh | 0.058317 | 0.058317 | 0.058317 | 0.0 | 7.38 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 3.29 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.12 Other | | 0.07335 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405010 -330.3153 -330.3153 -268.83417 -20.289463 -41.503691 -744.70935 -330.3153 0 1405100 -330.32063 -330.32063 -2.6053117 -3.9450727 -2.860239 -1.0106233 -330.32063 0 1405200 -330.32068 -330.32068 2.089935 1.773032 3.106957 1.389816 -330.32068 0 1405300 -330.32068 -330.32068 0.002433148 -0.02356407 -0.08640083 0.11726434 -330.32068 0 1405400 -330.32068 -330.32068 -0.0042336125 0.046322776 -0.080974673 0.02195106 -330.32068 0 1405500 -330.32068 -330.32068 -5.1034125e-06 -4.1914077e-05 -1.2263167e-05 3.8867006e-05 -330.32068 0 1405600 -330.32068 -330.32068 8.4357002e-07 -2.975757e-06 1.941864e-07 5.3122807e-06 -330.32068 0 1405700 -330.32068 -330.32068 9.2258954e-08 5.2469313e-08 6.606091e-08 1.5824664e-07 -330.32068 0 1405718 -330.32068 -330.32068 7.4324942e-08 9.5911697e-08 4.3895488e-08 8.3167641e-08 -330.32068 0 Loop time of 0.528824 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315298753 -330.320683625 -330.320683625 Force two-norm initial, final = 0.963414 1.67528e-10 Force max component initial, final = 0.922887 1.18806e-10 Final line search alpha, max atom move = 1 1.18806e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42985 | 0.42985 | 0.42985 | 0.0 | 81.28 Neigh | 0.033201 | 0.033201 | 0.033201 | 0.0 | 6.28 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 3.26 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.04774 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405718 -330.35679 -330.35679 -194.06704 -57.205597 -26.050328 -498.94519 -330.35679 0 1405800 -330.35958 -330.35958 -2.9220409 17.531255 -14.357723 -11.939655 -330.35958 0 1405900 -330.35962 -330.35962 0.27609605 -1.0038794 1.2955695 0.53659803 -330.35962 0 1406000 -330.35962 -330.35962 0.29646908 -0.1863214 1.3890954 -0.31336678 -330.35962 0 1406100 -330.35962 -330.35962 0.40479884 -0.15753623 1.1778852 0.1940476 -330.35962 0 1406200 -330.35962 -330.35962 0.0067604439 0.42704843 -0.22155448 -0.18521261 -330.35962 0 1406300 -330.35962 -330.35962 0.00025297441 -0.03514532 -0.065298992 0.10120323 -330.35962 0 1406400 -330.35962 -330.35962 0.049809954 0.050965009 0.025461498 0.073003355 -330.35962 0 1406500 -330.35962 -330.35962 -0.0050493727 -0.1744524 0.093264634 0.066039648 -330.35962 0 1406600 -330.35962 -330.35962 -0.00023731727 0.00028130565 8.1737603e-05 -0.0010749951 -330.35962 0 1406700 -330.35962 -330.35962 3.7364275e-06 -2.1300892e-05 4.7915344e-06 2.771864e-05 -330.35962 0 1406800 -330.35962 -330.35962 1.4978782e-07 1.4045804e-07 1.6415803e-07 1.4474738e-07 -330.35962 0 1406900 -330.35962 -330.35962 -1.0721884e-08 -1.7619311e-08 3.3508035e-09 -1.7897144e-08 -330.35962 0 1406903 -330.35962 -330.35962 5.6144826e-10 3.208415e-09 3.2217918e-10 -1.8462494e-09 -330.35962 0 Loop time of 0.893827 on 1 procs for 1185 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35678915 -330.359621713 -330.359621713 Force two-norm initial, final = 0.650646 5.6632e-12 Force max component initial, final = 0.618174 3.97388e-12 Final line search alpha, max atom move = 1 3.97388e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75123 | 0.75123 | 0.75123 | 0.0 | 84.05 Neigh | 0.028049 | 0.028049 | 0.028049 | 0.0 | 3.14 Comm | 0.027723 | 0.027723 | 0.027723 | 0.0 | 3.10 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.03 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.12 Other | | 0.08548 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406903 -330.37332 -330.37332 -58.109207 -60.916325 9.3826049 -122.7939 -330.37332 0 1407000 -330.3737 -330.3737 1.5121547 0.40749653 -10.400266 14.529233 -330.3737 0 1407100 -330.37371 -330.37371 -0.092506088 0.10050457 -0.28407104 -0.093951792 -330.37371 0 1407200 -330.37372 -330.37372 0.020451673 -0.0036943302 0.0010512219 0.063998128 -330.37372 0 1407300 -330.37372 -330.37372 -0.0013023507 -0.0012690376 -0.0013204614 -0.001317553 -330.37372 0 1407400 -330.37372 -330.37372 1.4278843e-07 1.9210202e-07 -6.2452132e-08 2.987154e-07 -330.37372 0 1407488 -330.37372 -330.37372 -3.2427379e-09 -2.9302288e-09 -4.0253512e-09 -2.7726336e-09 -330.37372 0 Loop time of 0.448534 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373319742 -330.373715398 -330.373715398 Force two-norm initial, final = 0.183692 9.22931e-12 Force max component initial, final = 0.152108 4.98579e-12 Final line search alpha, max atom move = 1 4.98579e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37022 | 0.37022 | 0.37022 | 0.0 | 82.54 Neigh | 0.020771 | 0.020771 | 0.020771 | 0.0 | 4.63 Comm | 0.014076 | 0.014076 | 0.014076 | 0.0 | 3.14 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Other | | 0.0428 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 56 Dangerous builds = 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 : 1407488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407488 -330.3614 -330.3614 131.36478 -40.368645 71.564595 362.8984 -330.3614 0 1407500 -330.36241 -330.36241 -28.330759 -12.418913 -34.614609 -37.958754 -330.36241 0 1407600 -330.36255 -330.36255 17.067609 9.9165792 20.642341 20.643907 -330.36255 0 1407700 -330.36255 -330.36255 1.9248421 5.0175136 -0.43738676 1.1943993 -330.36255 0 1407800 -330.36255 -330.36255 0.39494173 0.39190186 0.92329168 -0.13036836 -330.36255 0 1407900 -330.36255 -330.36255 -0.0047079433 0.036135481 -0.079436032 0.029176721 -330.36255 0 1407990 -330.36255 -330.36255 0.012820221 -0.036834342 0.034958312 0.040336692 -330.36255 0 Loop time of 0.385303 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361399672 -330.362554362 -330.362554362 Force two-norm initial, final = 0.480124 8.16339e-05 Force max component initial, final = 0.449503 4.99576e-05 Final line search alpha, max atom move = 1 4.99576e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31465 | 0.31465 | 0.31465 | 0.0 | 81.66 Neigh | 0.021663 | 0.021663 | 0.021663 | 0.0 | 5.62 Comm | 0.01304 | 0.01304 | 0.01304 | 0.0 | 3.38 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.12 Other | | 0.03541 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 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 : 1407990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407990 -330.32602 -330.32602 238.29598 -61.311683 115.52201 660.6776 -330.32602 0 1408000 -330.32887 -330.32887 87.016514 -159.76899 159.55769 261.26084 -330.32887 0 1408100 -330.32933 -330.32933 -5.5157142 -9.704338 -3.9632035 -2.879601 -330.32933 0 1408200 -330.32934 -330.32934 0.1882574 0.26812897 0.2132779 0.083365335 -330.32934 0 1408300 -330.32934 -330.32934 0.13448976 0.097899328 0.1241115 0.18145846 -330.32934 0 1408379 -330.32934 -330.32934 0.0053012292 0.02844896 0.025186924 -0.037732196 -330.32934 0 Loop time of 0.321462 on 1 procs for 389 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 = -330.326021349 -330.32933773 -330.32933773 Force two-norm initial, final = 0.867737 7.24839e-05 Force max component initial, final = 0.818427 4.67335e-05 Final line search alpha, max atom move = 1 4.67335e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25314 | 0.25314 | 0.25314 | 0.0 | 78.75 Neigh | 0.02731 | 0.02731 | 0.02731 | 0.0 | 8.50 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 3.84 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.11 Other | | 0.02824 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 70 Dangerous builds = 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 : 1408379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408379 -330.27601 -330.27601 282.45467 -92.465879 136.57373 803.25615 -330.27601 0 1408400 -330.28032 -330.28032 -72.581083 -115.31618 -17.448099 -84.978967 -330.28032 0 1408500 -330.28068 -330.28068 -0.97013091 7.6508184 -2.0731682 -8.4880429 -330.28068 0 1408600 -330.28068 -330.28068 -0.52967977 -0.76748597 0.11693473 -0.93848807 -330.28068 0 1408700 -330.28068 -330.28068 -0.71188847 -0.33563209 0.29470755 -2.0947409 -330.28068 0 1408800 -330.28068 -330.28068 -0.013668083 0.26303006 0.097994595 -0.40202891 -330.28068 0 1408851 -330.28068 -330.28068 0.010474201 0.0086254213 0.012403195 0.010393987 -330.28068 0 Loop time of 0.431847 on 1 procs for 472 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 = -330.276012925 -330.280677674 -330.280677674 Force two-norm initial, final = 1.05642 2.51931e-05 Force max component initial, final = 0.995213 1.53689e-05 Final line search alpha, max atom move = 1 1.53689e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34099 | 0.34099 | 0.34099 | 0.0 | 78.96 Neigh | 0.031002 | 0.031002 | 0.031002 | 0.0 | 7.18 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.15 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.04566 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408851 -330.21853 -330.21853 293.24 -113.60935 141.92277 851.40656 -330.21853 0 1408900 -330.22346 -330.22346 -13.582118 -9.1645615 -24.068622 -7.5131706 -330.22346 0 1409000 -330.22358 -330.22358 -1.3571397 -1.148551 -1.6504696 -1.2723986 -330.22358 0 1409100 -330.22358 -330.22358 0.17119832 0.09723935 -0.42101417 0.83736979 -330.22358 0 1409200 -330.22358 -330.22358 0.079512184 0.07321627 -0.0059298776 0.17125016 -330.22358 0 1409300 -330.22358 -330.22358 0.01984667 0.022632089 0.020116768 0.016791153 -330.22358 0 1409322 -330.22358 -330.22358 0.00058034558 0.0005248147 0.00053898896 0.00067723309 -330.22358 0 Loop time of 0.422819 on 1 procs for 471 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 = -330.218525042 -330.223582451 -330.223582451 Force two-norm initial, final = 1.12109 1.46165e-06 Force max component initial, final = 1.05507 8.39072e-07 Final line search alpha, max atom move = 1 8.39072e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32571 | 0.32571 | 0.32571 | 0.0 | 77.03 Neigh | 0.036918 | 0.036918 | 0.036918 | 0.0 | 8.73 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 3.10 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0099351 | 0.0099351 | 0.0099351 | 0.0 | 2.35 Other | | 0.03703 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409322 -330.26925 -330.26925 -200.55162 -41.685582 -2.9547734 -557.0145 -330.26925 0 1409400 -330.27172 -330.27172 0.99888878 16.197401 -8.7275666 -4.4731678 -330.27172 0 1409500 -330.27174 -330.27174 -0.59549828 -0.064742731 -0.86695499 -0.85479713 -330.27174 0 1409600 -330.27174 -330.27174 0.86526792 1.4741509 0.38497384 0.73667903 -330.27174 0 1409700 -330.27174 -330.27174 0.4682713 0.39849677 0.56957062 0.43674652 -330.27174 0 1409800 -330.27174 -330.27174 9.8875495e-05 0.00057793239 0.00073594693 -0.0010172528 -330.27174 0 1409900 -330.27174 -330.27174 0.00018359922 -0.0007187685 0.0031901089 -0.0019205428 -330.27174 0 1410000 -330.27174 -330.27174 5.7248513e-07 5.077108e-07 2.0360642e-06 -8.2631961e-07 -330.27174 0 1410100 -330.27174 -330.27174 -1.3854117e-09 -4.604963e-09 9.9434991e-10 -5.4562199e-10 -330.27174 0 1410126 -330.27174 -330.27174 -1.0162194e-09 7.6658192e-09 4.836025e-11 -1.0762838e-08 -330.27174 0 Loop time of 0.660649 on 1 procs for 804 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.269250342 -330.271740197 -330.271740197 Force two-norm initial, final = 0.720628 1.70539e-11 Force max component initial, final = 0.690396 1.33417e-11 Final line search alpha, max atom move = 1 1.33417e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54931 | 0.54931 | 0.54931 | 0.0 | 83.15 Neigh | 0.029288 | 0.029288 | 0.029288 | 0.0 | 4.43 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 3.03 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06106 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410126 -330.21119 -330.21119 272.05302 -129.61324 159.12421 786.6481 -330.21119 0 1410200 -330.21543 -330.21543 -5.8463703 -2.6650289 -26.785128 11.911046 -330.21543 0 1410300 -330.21551 -330.21551 -2.084742 -1.8867707 -1.7454009 -2.6220545 -330.21551 0 1410400 -330.21551 -330.21551 0.044383869 0.18224729 -0.039888213 -0.0092074661 -330.21551 0 1410500 -330.21551 -330.21551 0.030912856 0.030222123 0.02720773 0.035308714 -330.21551 0 1410508 -330.21551 -330.21551 0.014796086 0.026183451 0.0095590636 0.0086457444 -330.21551 0 Loop time of 0.353376 on 1 procs for 382 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.211190358 -330.215508279 -330.215508279 Force two-norm initial, final = 1.04615 5.24758e-05 Force max component initial, final = 0.974866 3.24626e-05 Final line search alpha, max atom move = 1 3.24626e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26679 | 0.26679 | 0.26679 | 0.0 | 75.50 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 12.35 Comm | 0.012128 | 0.012128 | 0.012128 | 0.0 | 3.43 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.13 Other | | 0.03028 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410508 -330.15655 -330.15655 255.82685 -114.16558 144.75353 736.8926 -330.15655 0 1410600 -330.16023 -330.16023 -1.0651933 -0.42950856 -0.53824081 -2.2278304 -330.16023 0 1410700 -330.16025 -330.16025 -3.164243 -5.4787281 -4.164784 0.15078311 -330.16025 0 1410800 -330.16025 -330.16025 -1.0697478 -0.96082247 -0.30555182 -1.9428691 -330.16025 0 1410900 -330.16026 -330.16026 0.11352729 0.074916393 0.0405568 0.22510868 -330.16026 0 1411000 -330.16026 -330.16026 0.0059916115 0.0066873774 0.00059403461 0.010693422 -330.16026 0 1411100 -330.16026 -330.16026 8.5459576e-05 -0.0015183229 0.0015903305 0.0001843711 -330.16026 0 1411200 -330.16026 -330.16026 0.00019705413 0.00062109634 0.00030697172 -0.00033690566 -330.16026 0 1411214 -330.16026 -330.16026 6.109347e-05 6.2262256e-05 6.007454e-05 6.0943615e-05 -330.16026 0 Loop time of 0.620475 on 1 procs for 706 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 = -330.156554173 -330.160255254 -330.160255254 Force two-norm initial, final = 0.977103 1.48269e-07 Force max component initial, final = 0.913376 7.72039e-08 Final line search alpha, max atom move = 1 7.72039e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49955 | 0.49955 | 0.49955 | 0.0 | 80.51 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 6.02 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.12 Other | | 0.06284 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411214 -330.10724 -330.10724 231.42373 -82.74182 126.1842 650.8288 -330.10724 0 1411300 -330.11008 -330.11008 2.6993278 1.6301309 2.7053365 3.7625161 -330.11008 0 1411400 -330.11009 -330.11009 -0.20740098 -0.40052228 -0.41495195 0.19327129 -330.11009 0 1411500 -330.11009 -330.11009 -0.21916453 -0.40003752 -0.096828463 -0.1606276 -330.11009 0 1411600 -330.11009 -330.11009 0.22195587 0.070259987 0.27637322 0.31923441 -330.11009 0 1411700 -330.11009 -330.11009 0.0037334183 -0.0081048002 0.022668648 -0.0033635931 -330.11009 0 1411701 -330.11009 -330.11009 -0.00038333014 0.00031770043 -0.0063398826 0.0048721918 -330.11009 0 Loop time of 0.417369 on 1 procs for 487 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 = -330.107244868 -330.110086329 -330.110086329 Force two-norm initial, final = 0.859209 1.871e-05 Force max component initial, final = 0.806847 7.86073e-06 Final line search alpha, max atom move = 1 7.86073e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33819 | 0.33819 | 0.33819 | 0.0 | 81.03 Neigh | 0.026423 | 0.026423 | 0.026423 | 0.0 | 6.33 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 3.35 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.13 Other | | 0.03813 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411701 -330.06596 -330.06596 196.73676 -49.995551 102.73169 537.47416 -330.06596 0 1411800 -330.06788 -330.06788 -3.0057711 -2.3848043 2.6943145 -9.3268235 -330.06788 0 1411900 -330.06788 -330.06788 -0.079555822 -0.18939332 0.28146388 -0.33073803 -330.06788 0 1412000 -330.06788 -330.06788 -0.16355753 -0.34148402 -0.061107203 -0.088081379 -330.06788 0 1412100 -330.06788 -330.06788 -0.13532759 -0.18522134 -0.089968833 -0.13079261 -330.06788 0 1412183 -330.06788 -330.06788 0.00039747049 -0.0004034139 0.00011109508 0.0014847303 -330.06788 0 Loop time of 0.435258 on 1 procs for 482 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.065964096 -330.06788329 -330.06788329 Force two-norm initial, final = 0.706515 4.06941e-06 Force max component initial, final = 0.666434 1.84084e-06 Final line search alpha, max atom move = 1 1.84084e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3478 | 0.3478 | 0.3478 | 0.0 | 79.91 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 6.74 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.78 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.04109 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412183 -330.03428 -330.03428 152.82554 -22.506124 74.99827 405.98446 -330.03428 0 1412200 -330.0353 -330.0353 -15.916859 -18.212862 -21.308024 -8.2296908 -330.0353 0 1412300 -330.03537 -330.03537 2.3161251 1.66629 3.413717 1.8683682 -330.03537 0 1412400 -330.03537 -330.03537 0.13834602 0.18673841 0.90556556 -0.67726592 -330.03537 0 1412500 -330.03537 -330.03537 0.083561188 0.060580553 0.086013579 0.10408943 -330.03537 0 1412600 -330.03537 -330.03537 -0.0071818769 0.0094181394 -0.0036213601 -0.02734241 -330.03537 0 1412700 -330.03537 -330.03537 -1.6059087e-05 -3.4894321e-05 -3.6028221e-05 2.274528e-05 -330.03537 0 1412774 -330.03537 -330.03537 -1.8643838e-07 1.3215088e-06 2.6200592e-06 -4.5008831e-06 -330.03537 0 Loop time of 0.47962 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034280745 -330.035369837 -330.035369837 Force two-norm initial, final = 0.531445 7.38203e-09 Force max component initial, final = 0.503472 5.58142e-09 Final line search alpha, max atom move = 1 5.58142e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39522 | 0.39522 | 0.39522 | 0.0 | 82.40 Neigh | 0.0233 | 0.0233 | 0.0233 | 0.0 | 4.86 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.15 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.0453 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1412774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412774 -330.0132 -330.0132 103.70754 0.21145051 46.255438 264.65572 -330.0132 0 1412800 -330.01363 -330.01363 1.6086042 1.4063674 12.10903 -8.689585 -330.01363 0 1412900 -330.01366 -330.01366 -0.36403398 -0.35643933 -0.1110689 -0.62459372 -330.01366 0 1413000 -330.01366 -330.01366 0.012537873 -0.0048607997 -0.15577114 0.19824556 -330.01366 0 1413100 -330.01366 -330.01366 -0.00015553165 -0.0010129325 -0.00088043215 0.0014267697 -330.01366 0 1413200 -330.01366 -330.01366 -1.3054461e-07 3.3903973e-06 -4.4959263e-06 7.1389516e-07 -330.01366 0 1413300 -330.01366 -330.01366 3.901735e-08 3.0581615e-08 6.4512298e-08 2.1958137e-08 -330.01366 0 1413303 -330.01366 -330.01366 5.8540193e-08 8.8909565e-08 4.5379326e-08 4.1331687e-08 -330.01366 0 Loop time of 0.459487 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.013198675 -330.013660028 -330.013660028 Force two-norm initial, final = 0.345101 1.36202e-10 Force max component initial, final = 0.328247 1.10284e-10 Final line search alpha, max atom move = 1 1.10284e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37994 | 0.37994 | 0.37994 | 0.0 | 82.69 Neigh | 0.018948 | 0.018948 | 0.018948 | 0.0 | 4.12 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 3.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.13 Other | | 0.04521 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1413303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413303 -330.00349 -330.00349 46.543162 5.9260126 18.329642 115.37383 -330.00349 0 1413400 -330.00358 -330.00358 -0.099410926 -0.22747049 -0.044425183 -0.026337108 -330.00358 0 1413500 -330.00358 -330.00358 0.60657355 0.71876422 -0.49281744 1.5937739 -330.00358 0 1413600 -330.00358 -330.00358 0.40732148 0.16383351 0.87524684 0.18288408 -330.00358 0 1413700 -330.00358 -330.00358 0.00095065654 0.0058052115 -0.0041161045 0.0011628625 -330.00358 0 1413800 -330.00358 -330.00358 0.00011538294 0.002479123 -0.0028993432 0.00076636905 -330.00358 0 1413900 -330.00358 -330.00358 4.2398029e-06 2.2833792e-06 5.0620747e-06 5.3739549e-06 -330.00358 0 1414000 -330.00358 -330.00358 5.8591974e-08 -1.0786353e-06 -2.9162738e-07 1.5460386e-06 -330.00358 0 1414091 -330.00358 -330.00358 -3.8782064e-09 -8.1583823e-08 2.2248762e-08 4.7700443e-08 -330.00358 0 Loop time of 0.631611 on 1 procs for 788 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.003488388 -330.003579521 -330.003579521 Force two-norm initial, final = 0.150202 1.29372e-10 Force max component initial, final = 0.143108 1.01199e-10 Final line search alpha, max atom move = 1 1.01199e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.5384 | 0.5384 | 0.0 | 85.24 Neigh | 0.014907 | 0.014907 | 0.014907 | 0.0 | 2.36 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.12 Other | | 0.05853 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1414091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414091 -330.00545 -330.00545 -17.487459 -5.4005148 -8.8941292 -38.167734 -330.00545 0 1414100 -330.00548 -330.00548 20.738931 18.49224 18.678329 25.046224 -330.00548 0 1414200 -330.00548 -330.00548 0.39278129 0.93287651 0.46651565 -0.22104828 -330.00548 0 1414300 -330.00548 -330.00548 -0.0029116426 0.046990083 0.021813212 -0.077538223 -330.00548 0 1414382 -330.00548 -330.00548 -9.0555873e-05 0.00063951881 0.00025847462 -0.001169661 -330.00548 0 Loop time of 0.246026 on 1 procs for 291 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005454192 -330.005482527 -330.005482527 Force two-norm initial, final = 0.054307 2.08448e-06 Force max component initial, final = 0.0473446 1.45088e-06 Final line search alpha, max atom move = 1 1.45088e-06 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2098 | 0.2098 | 0.2098 | 0.0 | 85.28 Neigh | 0.0035801 | 0.0035801 | 0.0035801 | 0.0 | 1.46 Comm | 0.0073597 | 0.0073597 | 0.0073597 | 0.0 | 2.99 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.13 Other | | 0.0249 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1414382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414382 -330.01889 -330.01889 -76.877007 -7.9592382 -35.896111 -186.77567 -330.01889 0 1414400 -330.01915 -330.01915 -2.9161162 -7.820305 -4.7002276 3.7721839 -330.01915 0 1414500 -330.01917 -330.01917 0.03625032 0.97060341 0.074287214 -0.93613966 -330.01917 0 1414600 -330.01917 -330.01917 -0.0098118627 0.0023633538 -0.031298699 -0.00050024295 -330.01917 0 1414700 -330.01917 -330.01917 -0.14428076 -0.17445928 -0.17068846 -0.087694534 -330.01917 0 1414800 -330.01917 -330.01917 0.014749169 0.0071471829 0.017161693 0.01993863 -330.01917 0 1414900 -330.01917 -330.01917 0.00014804852 0.00019083044 0.00012510644 0.00012820869 -330.01917 0 1415000 -330.01917 -330.01917 -9.6502646e-08 -4.919351e-08 -7.4192497e-08 -1.6612193e-07 -330.01917 0 1415100 -330.01917 -330.01917 -1.4394673e-08 -1.8242938e-08 -1.2542934e-08 -1.2398146e-08 -330.01917 0 1415134 -330.01917 -330.01917 -8.3002828e-09 -4.8709065e-09 -1.5170753e-08 -4.859189e-09 -330.01917 0 Loop time of 0.60732 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.018887253 -330.01916987 -330.01916987 Force two-norm initial, final = 0.246485 2.25635e-11 Force max component initial, final = 0.23168 1.88167e-11 Final line search alpha, max atom move = 1 1.88167e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51717 | 0.51717 | 0.51717 | 0.0 | 85.16 Neigh | 0.009974 | 0.009974 | 0.009974 | 0.0 | 1.64 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 3.06 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.14 Other | | 0.06057 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1415134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415134 -330.04318 -330.04318 -127.29929 7.6134914 -63.024597 -326.48676 -330.04318 0 1415200 -330.04399 -330.04399 5.7813537 13.479082 0.40360464 3.4613749 -330.04399 0 1415300 -330.044 -330.044 0.97985073 2.244402 0.38666977 0.30848046 -330.044 0 1415400 -330.044 -330.044 0.41343824 0.090956972 0.23279322 0.91656453 -330.044 0 1415500 -330.044 -330.044 -0.0014362565 -0.23459165 0.17720014 0.053082737 -330.044 0 1415588 -330.044 -330.044 0.0047640603 0.0019734243 0.0057715342 0.0065472224 -330.044 0 Loop time of 0.381664 on 1 procs for 454 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.043184844 -330.043995986 -330.043995986 Force two-norm initial, final = 0.428926 1.58283e-05 Force max component initial, final = 0.404953 8.12096e-06 Final line search alpha, max atom move = 1 8.12096e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30834 | 0.30834 | 0.30834 | 0.0 | 80.79 Neigh | 0.02506 | 0.02506 | 0.02506 | 0.0 | 6.57 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 3.25 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.12 Other | | 0.03533 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415588 -330.07757 -330.07757 -173.19529 28.185863 -89.346393 -458.42534 -330.07757 0 1415600 -330.07897 -330.07897 -39.318119 -55.109313 -14.570043 -48.275001 -330.07897 0 1415700 -330.07914 -330.07914 -0.92056914 -0.14106741 -0.039274175 -2.5813658 -330.07914 0 1415800 -330.07914 -330.07914 -0.21471737 -0.96252604 0.35797263 -0.039598706 -330.07914 0 1415900 -330.07914 -330.07914 -0.66634129 -0.98725874 -0.41937665 -0.59238849 -330.07914 0 1416000 -330.07914 -330.07914 0.36179431 0.34287189 0.32107388 0.42143716 -330.07914 0 1416100 -330.07914 -330.07914 0.045475642 0.060544793 0.13232587 -0.056443739 -330.07914 0 1416200 -330.07914 -330.07914 0.09461949 0.11225295 0.07807069 0.093534829 -330.07914 0 1416282 -330.07914 -330.07914 0.0036126305 -0.0042029427 0.020578325 -0.0055374907 -330.07914 0 Loop time of 0.590819 on 1 procs for 694 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.077568463 -330.079142046 -330.079142046 Force two-norm initial, final = 0.602149 4.42187e-05 Force max component initial, final = 0.568538 2.55177e-05 Final line search alpha, max atom move = 1 2.55177e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49029 | 0.49029 | 0.49029 | 0.0 | 82.99 Neigh | 0.024943 | 0.024943 | 0.024943 | 0.0 | 4.22 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 3.09 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.12 Other | | 0.05643 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 1416282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416282 -330.12101 -330.12101 -212.52419 51.695152 -111.84089 -577.42681 -330.12101 0 1416300 -330.12329 -330.12329 -20.133252 -12.055818 -19.8454 -28.498539 -330.12329 0 1416400 -330.12349 -330.12349 34.147805 14.428446 51.212156 36.802812 -330.12349 0 1416500 -330.12351 -330.12351 0.13878125 0.26018363 0.70735384 -0.55119372 -330.12351 0 1416600 -330.12351 -330.12351 -0.0031850693 -0.1829109 0.82835933 -0.65500364 -330.12351 0 1416700 -330.12351 -330.12351 0.1070935 0.10944432 0.14161449 0.070221672 -330.12351 0 1416800 -330.12351 -330.12351 -0.0088788239 -0.024196585 -0.0085353718 0.006095485 -330.12351 0 1416900 -330.12351 -330.12351 -0.0046114355 0.0056113308 -0.0044917996 -0.014953838 -330.12351 0 1416952 -330.12351 -330.12351 -0.0021741212 0.0003089651 -0.003459325 -0.0033720037 -330.12351 0 Loop time of 0.595176 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.12101382 -330.123506664 -330.123506664 Force two-norm initial, final = 0.758701 6.22401e-06 Force max component initial, final = 0.716017 4.28894e-06 Final line search alpha, max atom move = 1 4.28894e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47426 | 0.47426 | 0.47426 | 0.0 | 79.68 Neigh | 0.046488 | 0.046488 | 0.046488 | 0.0 | 7.81 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 3.24 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.12 Other | | 0.05431 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416952 -330.17166 -330.17166 -240.63331 79.352876 -129.06831 -672.18449 -330.17166 0 1417000 -330.17499 -330.17499 -85.791699 -77.877611 -115.61371 -63.883775 -330.17499 0 1417100 -330.17507 -330.17507 -1.186371 -2.3940745 -0.67929205 -0.48574637 -330.17507 0 1417200 -330.17507 -330.17507 -3.0924194 -4.1982661 -1.1712411 -3.907751 -330.17507 0 1417300 -330.17507 -330.17507 -1.4246895 -2.4004774 -1.540957 -0.3326339 -330.17507 0 1417400 -330.17507 -330.17507 0.025044579 0.0082565621 0.065676965 0.0012002082 -330.17507 0 1417500 -330.17507 -330.17507 0.017661663 0.027081226 0.0059840147 0.019919748 -330.17507 0 1417600 -330.17507 -330.17507 2.7502753e-05 -6.8075204e-05 0.00019551786 -4.4934402e-05 -330.17507 0 1417700 -330.17507 -330.17507 -8.9068134e-05 -3.183495e-05 4.662439e-05 -0.00028199384 -330.17507 0 1417800 -330.17507 -330.17507 -6.21278e-10 1.1443478e-08 1.3209258e-09 -1.4628237e-08 -330.17507 0 1417828 -330.17507 -330.17507 -1.1435493e-09 -6.3248141e-10 -2.666561e-09 -1.3160555e-10 -330.17507 0 Loop time of 0.751399 on 1 procs for 876 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.171660288 -330.175073402 -330.175073402 Force two-norm initial, final = 0.884502 5.04524e-12 Force max component initial, final = 0.833366 3.30543e-12 Final line search alpha, max atom move = 1 3.30543e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61244 | 0.61244 | 0.61244 | 0.0 | 81.51 Neigh | 0.044481 | 0.044481 | 0.044481 | 0.0 | 5.92 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 3.18 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.12 Other | | 0.0695 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417828 -330.2264 -330.2264 -256.99725 100.61236 -142.22853 -729.37558 -330.2264 0 1417900 -330.23043 -330.23043 9.4261066 27.038284 10.801752 -9.5617159 -330.23043 0 1418000 -330.23053 -330.23053 -2.3527443 2.8083765 -1.6019802 -8.2646292 -330.23053 0 1418100 -330.23053 -330.23053 -0.85284063 -1.7200937 -0.19352449 -0.64490367 -330.23053 0 1418200 -330.23053 -330.23053 0.3884718 0.35358367 0.28751922 0.52431251 -330.23053 0 1418300 -330.23053 -330.23053 0.13332758 0.17102175 0.13715454 0.09180645 -330.23053 0 1418400 -330.23053 -330.23053 0.11229313 -0.026507311 0.22362795 0.13975874 -330.23053 0 1418500 -330.23053 -330.23053 0.016109492 0.0017606789 0.023771912 0.022795884 -330.23053 0 1418600 -330.23053 -330.23053 -0.00039114565 0.0015648318 0.0045082556 -0.0072465244 -330.23053 0 1418700 -330.23053 -330.23053 -3.0672001e-09 6.0984393e-08 1.2928524e-07 -1.9947123e-07 -330.23053 0 1418800 -330.23053 -330.23053 -1.931593e-08 -2.0679341e-08 -1.8347701e-08 -1.8920748e-08 -330.23053 0 1418808 -330.23053 -330.23053 -7.127141e-09 -1.2385007e-08 -8.8337852e-09 -1.6263064e-10 -330.23053 0 Loop time of 0.810115 on 1 procs for 980 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.226402717 -330.230529885 -330.230529885 Force two-norm initial, final = 0.962216 2.19022e-11 Force max component initial, final = 0.904088 1.53448e-11 Final line search alpha, max atom move = 1 1.53448e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66456 | 0.66456 | 0.66456 | 0.0 | 82.03 Neigh | 0.042465 | 0.042465 | 0.042465 | 0.0 | 5.24 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 3.13 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.12 Other | | 0.07658 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418808 -330.28073 -330.28073 -258.43501 108.60438 -150.86202 -733.04739 -330.28073 0 1418900 -330.28508 -330.28508 -5.5790288 -26.776619 4.8206267 5.2189064 -330.28508 0 1419000 -330.2851 -330.2851 0.22333207 -1.168482 0.088415835 1.7500624 -330.2851 0 1419100 -330.2851 -330.2851 0.0058610361 -0.059045824 0.01349054 0.063138393 -330.2851 0 1419200 -330.2851 -330.2851 0.00060683881 -0.021698213 -0.012753375 0.036272104 -330.2851 0 1419300 -330.2851 -330.2851 3.9815174e-06 -8.9415152e-07 -8.1647556e-07 1.3655179e-05 -330.2851 0 1419400 -330.2851 -330.2851 -1.034577e-08 -5.697892e-09 -2.1000339e-08 -4.3390804e-09 -330.2851 0 1419460 -330.2851 -330.2851 -8.1477902e-10 8.2109062e-10 -3.805554e-09 5.4012635e-10 -330.2851 0 Loop time of 0.588715 on 1 procs for 652 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.280727753 -330.285096521 -330.285096521 Force two-norm initial, final = 0.970683 7.30874e-12 Force max component initial, final = 0.908445 4.7155e-12 Final line search alpha, max atom move = 1 4.7155e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47421 | 0.47421 | 0.47421 | 0.0 | 80.55 Neigh | 0.03495 | 0.03495 | 0.03495 | 0.0 | 5.94 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 3.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.06094 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 78 Dangerous builds = 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 : 1419460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419460 -330.32848 -330.32848 -237.60596 105.19906 -151.05293 -666.96402 -330.32848 0 1419500 -330.3322 -330.3322 -21.918881 -31.672568 -8.2570232 -25.82705 -330.3322 0 1419600 -330.33236 -330.33236 1.8254093 1.6001995 1.4548121 2.4212163 -330.33236 0 1419700 -330.33236 -330.33236 0.51285594 0.28359189 0.00079210026 1.2541838 -330.33236 0 1419800 -330.33236 -330.33236 0.14578374 -0.022945401 0.16325237 0.29704427 -330.33236 0 1419831 -330.33236 -330.33236 0.032717639 0.063690939 0.022520901 0.011941078 -330.33236 0 Loop time of 0.347456 on 1 procs for 371 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 = -330.328481983 -330.33236364 -330.33236364 Force two-norm initial, final = 0.888743 0.000142697 Force max component initial, final = 0.826375 7.88745e-05 Final line search alpha, max atom move = 1 7.88745e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26982 | 0.26982 | 0.26982 | 0.0 | 77.66 Neigh | 0.031123 | 0.031123 | 0.031123 | 0.0 | 8.96 Comm | 0.010667 | 0.010667 | 0.010667 | 0.0 | 3.07 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03536 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419831 -330.36207 -330.36207 -183.65533 96.160639 -136.64365 -510.483 -330.36207 0 1419900 -330.36455 -330.36455 -5.1521317 -30.986288 10.91937 4.6105229 -330.36455 0 1420000 -330.36461 -330.36461 6.5022931 13.958225 -1.0153234 6.5639774 -330.36461 0 1420100 -330.36462 -330.36462 0.07931139 -1.2652155 0.89741394 0.60573577 -330.36462 0 1420200 -330.36462 -330.36462 -0.077126622 -0.24588891 -0.19752747 0.21203651 -330.36462 0 1420241 -330.36462 -330.36462 0.0062121911 0.0063922688 0.0062139573 0.0060303472 -330.36462 0 Loop time of 0.416474 on 1 procs for 410 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362072876 -330.364615199 -330.364615199 Force two-norm initial, final = 0.690448 1.50065e-05 Force max component initial, final = 0.632369 7.91504e-06 Final line search alpha, max atom move = 1 7.91504e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31603 | 0.31603 | 0.31603 | 0.0 | 75.88 Neigh | 0.053344 | 0.053344 | 0.053344 | 0.0 | 12.81 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 3.10 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.0337 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420241 -330.3738 -330.3738 -79.567346 92.956292 -100.7152 -230.94313 -330.3738 0 1420300 -330.37448 -330.37448 -7.6778991 -16.964831 -1.5004605 -4.5684061 -330.37448 0 1420400 -330.37452 -330.37452 1.3069791 0.28165908 1.5542312 2.0850469 -330.37452 0 1420500 -330.37452 -330.37452 0.23477275 -0.14372548 0.13537895 0.71266478 -330.37452 0 1420600 -330.37452 -330.37452 0.027406439 0.063761783 0.015589149 0.0028683858 -330.37452 0 1420700 -330.37452 -330.37452 -0.002767993 -0.0033240379 -0.020443583 0.015463642 -330.37452 0 1420800 -330.37452 -330.37452 -0.00051392877 -0.0010837476 -0.00098197091 0.00052393222 -330.37452 0 1420885 -330.37452 -330.37452 0.0043646983 0.0048411549 0.0047734082 0.0034795318 -330.37452 0 Loop time of 0.56303 on 1 procs for 644 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 = -330.373802628 -330.374519434 -330.374519434 Force two-norm initial, final = 0.345536 9.49393e-06 Force max component initial, final = 0.286039 5.99441e-06 Final line search alpha, max atom move = 1 5.99441e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45441 | 0.45441 | 0.45441 | 0.0 | 80.71 Neigh | 0.03769 | 0.03769 | 0.03769 | 0.0 | 6.69 Comm | 0.017523 | 0.017523 | 0.017523 | 0.0 | 3.11 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.05263 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420885 -330.35763 -330.35763 124.42466 137.67921 -42.235389 277.83016 -330.35763 0 1420900 -330.3584 -330.3584 -16.273153 -26.93887 1.3676804 -23.24827 -330.3584 0 1421000 -330.35852 -330.35852 -1.102841 0.60401172 -2.9345821 -0.97795274 -330.35852 0 1421100 -330.35853 -330.35853 0.68424269 1.1775959 0.87858238 -0.0034502012 -330.35853 0 1421200 -330.35853 -330.35853 0.69276614 0.27201005 1.2745961 0.53169227 -330.35853 0 1421300 -330.35853 -330.35853 -0.097899017 -0.10070038 -0.1041837 -0.088812978 -330.35853 0 1421400 -330.35853 -330.35853 1.8962756e-05 2.0372111e-05 -4.1067407e-05 7.7583564e-05 -330.35853 0 1421500 -330.35853 -330.35853 -1.1417554e-07 6.8513518e-06 -6.0204198e-06 -1.1734587e-06 -330.35853 0 1421600 -330.35853 -330.35853 -2.602257e-09 -6.0409015e-09 1.3426255e-09 -3.1084951e-09 -330.35853 0 1421684 -330.35853 -330.35853 -1.2719143e-08 -1.3972661e-08 -1.6177259e-08 -8.0075094e-09 -330.35853 0 Loop time of 0.671367 on 1 procs for 799 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 = -330.357634102 -330.35852611 -330.35852611 Force two-norm initial, final = 0.404371 3.3129e-11 Force max component initial, final = 0.344085 2.00394e-11 Final line search alpha, max atom move = 1 2.00394e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5621 | 0.5621 | 0.5621 | 0.0 | 83.72 Neigh | 0.026351 | 0.026351 | 0.026351 | 0.0 | 3.92 Comm | 0.020062 | 0.020062 | 0.020062 | 0.0 | 2.99 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.13 Other | | 0.06187 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 62 Dangerous builds = 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 : 1421684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421684 -330.31294 -330.31294 319.20666 161.61763 8.4374953 787.56485 -330.31294 0 1421700 -330.31722 -330.31722 79.182268 93.766666 36.471884 107.30825 -330.31722 0 1421800 -330.31758 -330.31758 3.5001647 11.898657 -0.016787412 -1.3813757 -330.31758 0 1421900 -330.31758 -330.31758 0.11037061 0.15342527 0.19531751 -0.017630949 -330.31758 0 1422000 -330.31758 -330.31758 -0.00024875961 -0.00042322864 -0.00064968367 0.00032663349 -330.31758 0 1422100 -330.31758 -330.31758 -5.6878376e-06 -5.5433277e-06 -5.480354e-06 -6.0398313e-06 -330.31758 0 1422200 -330.31758 -330.31758 -5.1162567e-09 5.5309011e-08 2.083754e-08 -9.1495321e-08 -330.31758 0 1422206 -330.31758 -330.31758 -2.4093969e-10 1.255477e-09 3.8261868e-10 -2.3609148e-09 -330.31758 0 Loop time of 0.469976 on 1 procs for 522 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 = -330.312941142 -330.317581498 -330.317581498 Force two-norm initial, final = 1.03437 1.05601e-11 Force max component initial, final = 0.975477 3.0622e-12 Final line search alpha, max atom move = 1 3.0622e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3808 | 0.3808 | 0.3808 | 0.0 | 81.03 Neigh | 0.030418 | 0.030418 | 0.030418 | 0.0 | 6.47 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.14 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.04337 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422206 -330.24943 -330.24943 394.98266 105.8298 35.67093 1043.4472 -330.24943 0 1422300 -330.25695 -330.25695 5.786455 7.1119128 -2.4833601 12.730812 -330.25695 0 1422400 -330.25701 -330.25701 -1.2121834 -0.68593229 -1.9158244 -1.0347935 -330.25701 0 1422500 -330.25701 -330.25701 -0.71568494 -0.62367153 -0.72682081 -0.79656249 -330.25701 0 1422600 -330.25701 -330.25701 0.064388372 0.071462906 0.17122078 -0.049518569 -330.25701 0 1422700 -330.25701 -330.25701 0.046729988 0.093498602 0.018768843 0.027922518 -330.25701 0 1422800 -330.25701 -330.25701 0.01762334 0.01431274 0.016780071 0.021777207 -330.25701 0 1422900 -330.25701 -330.25701 0.00099060526 0.0016041374 0.0014993023 -0.00013162393 -330.25701 0 1422935 -330.25701 -330.25701 9.4942883e-05 0.00039576543 0.00046337266 -0.00057430944 -330.25701 0 Loop time of 0.654886 on 1 procs for 729 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.249430589 -330.257013134 -330.257013134 Force two-norm initial, final = 1.35138 1.04776e-06 Force max component initial, final = 1.29272 7.11358e-07 Final line search alpha, max atom move = 1 7.11358e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53471 | 0.53471 | 0.53471 | 0.0 | 81.65 Neigh | 0.037884 | 0.037884 | 0.037884 | 0.0 | 5.78 Comm | 0.020486 | 0.020486 | 0.020486 | 0.0 | 3.13 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.12 Other | | 0.06086 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422935 -330.17518 -330.17518 412.14968 32.204753 47.422244 1156.8221 -330.17518 0 1423000 -330.18402 -330.18402 55.367597 44.240862 85.692433 36.169496 -330.18402 0 1423100 -330.18413 -330.18413 -0.48754313 -1.0108637 -0.30175365 -0.15001203 -330.18413 0 1423200 -330.18413 -330.18413 0.066213248 0.34526461 -0.14646924 -0.0001556259 -330.18413 0 1423300 -330.18413 -330.18413 0.073698584 -1.0486251 -0.21452039 1.4842412 -330.18413 0 1423400 -330.18413 -330.18413 0.0034578822 0.0049400012 0.0065778419 -0.0011441964 -330.18413 0 1423439 -330.18413 -330.18413 0.0004959178 -0.00022321973 0.0015904155 0.00012055765 -330.18413 0 Loop time of 0.44427 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.175183959 -330.184131545 -330.184131545 Force two-norm initial, final = 1.49185 2.51995e-06 Force max component initial, final = 1.43358 1.97146e-06 Final line search alpha, max atom move = 1 1.97146e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35125 | 0.35125 | 0.35125 | 0.0 | 79.06 Neigh | 0.037719 | 0.037719 | 0.037719 | 0.0 | 8.49 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 3.27 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.12 Other | | 0.04017 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423439 -330.0967 -330.0967 403.57508 -26.33731 51.708627 1185.3539 -330.0967 0 1423500 -330.10569 -330.10569 -12.416088 -15.426754 20.553442 -42.374952 -330.10569 0 1423600 -330.10579 -330.10579 0.15223772 0.47856014 0.55838877 -0.58023574 -330.10579 0 1423700 -330.10579 -330.10579 -0.077555098 -0.13373014 -0.1050718 0.0061366433 -330.10579 0 1423800 -330.10579 -330.10579 0.0015389951 0.0029978936 0.00016735903 0.0014517327 -330.10579 0 1423900 -330.10579 -330.10579 4.2622693e-06 1.3910756e-05 -4.4722549e-06 3.3483071e-06 -330.10579 0 1424000 -330.10579 -330.10579 -3.6403018e-10 1.7466806e-08 -8.7428744e-09 -9.8160222e-09 -330.10579 0 1424015 -330.10579 -330.10579 5.7114009e-08 7.2348914e-08 1.2565111e-08 8.6428e-08 -330.10579 0 Loop time of 0.7169 on 1 procs for 576 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.096703539 -330.105789447 -330.105789447 Force two-norm initial, final = 1.52783 1.7309e-10 Force max component initial, final = 1.46936 1.07111e-10 Final line search alpha, max atom move = 1 1.07111e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56738 | 0.56738 | 0.56738 | 0.0 | 79.14 Neigh | 0.027354 | 0.027354 | 0.027354 | 0.0 | 3.82 Comm | 0.015454 | 0.015454 | 0.015454 | 0.0 | 2.16 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.016276 | 0.016276 | 0.016276 | 0.0 | 2.27 Other | | 0.09032 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424015 -330.0194 -330.0194 385.73885 -55.848615 54.430339 1158.6348 -330.0194 0 1424100 -330.02773 -330.02773 18.95635 8.5423235 25.74182 22.584907 -330.02773 0 1424200 -330.02781 -330.02781 0.94523441 0.96534791 0.29462508 1.5757302 -330.02781 0 1424300 -330.02782 -330.02782 1.1083159 1.914063 -0.62242511 2.0333098 -330.02782 0 1424400 -330.02782 -330.02782 -0.1434946 -2.2948877 1.5436644 0.32073943 -330.02782 0 1424500 -330.02782 -330.02782 -0.49289112 -0.63391328 -0.032532667 -0.81222742 -330.02782 0 1424600 -330.02782 -330.02782 0.36271442 0.29477568 0.17527638 0.61809121 -330.02782 0 1424700 -330.02782 -330.02782 -0.03950121 0.10344174 -0.095604248 -0.12634113 -330.02782 0 1424800 -330.02782 -330.02782 0.013674785 -0.03599256 0.11091595 -0.033899039 -330.02782 0 1424875 -330.02782 -330.02782 -0.00015640043 -0.00050894114 1.8983063e-05 2.0756789e-05 -330.02782 0 Loop time of 0.827186 on 1 procs for 860 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.019404082 -330.027818974 -330.027818974 Force two-norm initial, final = 1.49363 8.38302e-07 Force max component initial, final = 1.43666 6.31404e-07 Final line search alpha, max atom move = 1 6.31404e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68172 | 0.68172 | 0.68172 | 0.0 | 82.41 Neigh | 0.042944 | 0.042944 | 0.042944 | 0.0 | 5.19 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 2.68 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.11 Other | | 0.07929 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424875 -329.94764 -329.94764 362.7517 -58.550071 57.220594 1089.5846 -329.94764 0 1424900 -329.9545 -329.9545 11.180552 28.553605 16.126293 -11.138242 -329.9545 0 1425000 -329.95487 -329.95487 1.6623899 -11.541361 20.062331 -3.5337995 -329.95487 0 1425100 -329.95488 -329.95488 -1.0340754 -0.6824498 -1.38753 -1.0322463 -329.95488 0 1425200 -329.95488 -329.95488 -1.1309616 -0.86485379 -2.354265 -0.17376595 -329.95488 0 1425300 -329.95488 -329.95488 -0.024430782 -0.10752627 0.13018931 -0.095955382 -329.95488 0 1425400 -329.95488 -329.95488 0.0045884241 0.00094941403 0.0077605311 0.0050553271 -329.95488 0 1425500 -329.95488 -329.95488 5.8208812e-08 -1.2448205e-06 -2.4458131e-06 3.86526e-06 -329.95488 0 1425590 -329.95488 -329.95488 -5.8678187e-08 -1.152797e-07 -5.3960398e-08 -6.7944603e-09 -329.95488 0 Loop time of 0.569928 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.947643096 -329.954881186 -329.954881186 Force two-norm initial, final = 1.40407 2.14649e-10 Force max component initial, final = 1.35144 1.43054e-10 Final line search alpha, max atom move = 1 1.43054e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46922 | 0.46922 | 0.46922 | 0.0 | 82.33 Neigh | 0.028263 | 0.028263 | 0.028263 | 0.0 | 4.96 Comm | 0.018071 | 0.018071 | 0.018071 | 0.0 | 3.17 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.12 Other | | 0.05355 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425590 -329.88441 -329.88441 329.04138 -52.703581 56.769149 983.05857 -329.88441 0 1425600 -329.88929 -329.88929 -6.3714143 -388.06218 96.109674 272.83827 -329.88929 0 1425700 -329.89016 -329.89016 4.0161841 15.022553 -6.9986046 4.0246039 -329.89016 0 1425800 -329.89017 -329.89017 1.2703141 0.44074585 1.629757 1.7404395 -329.89017 0 1425900 -329.89017 -329.89017 0.069354425 -0.0078664749 0.22440883 -0.0084790827 -329.89017 0 1426000 -329.89017 -329.89017 0.22943063 0.27290587 0.15851059 0.25687543 -329.89017 0 1426100 -329.89017 -329.89017 0.09105802 0.082361674 0.039187171 0.15162522 -329.89017 0 1426200 -329.89017 -329.89017 0.046768098 0.074380624 0.14326078 -0.077337108 -329.89017 0 1426300 -329.89017 -329.89017 0.010793888 0.18815973 -0.15850296 0.0027248926 -329.89017 0 1426400 -329.89017 -329.89017 3.121921e-05 -0.00039530375 -0.00060141774 0.0010903791 -329.89017 0 1426500 -329.89017 -329.89017 1.751759e-05 2.8878154e-05 7.4453623e-06 1.6229253e-05 -329.89017 0 1426551 -329.89017 -329.89017 -3.4100772e-06 -2.5413274e-06 -5.1165206e-06 -2.5723836e-06 -329.89017 0 Loop time of 0.80161 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884406384 -329.890165522 -329.890165522 Force two-norm initial, final = 1.26609 7.88585e-09 Force max component initial, final = 1.21966 6.34953e-09 Final line search alpha, max atom move = 1 6.34953e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66302 | 0.66302 | 0.66302 | 0.0 | 82.71 Neigh | 0.035172 | 0.035172 | 0.035172 | 0.0 | 4.39 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 3.15 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.12 Other | | 0.07697 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426551 -329.83098 -329.83098 280.51685 -54.083584 50.326908 845.30723 -329.83098 0 1426600 -329.83507 -329.83507 3.6782161 9.8698598 -4.6343925 5.7991809 -329.83507 0 1426700 -329.83517 -329.83517 0.050185289 -0.05469698 -1.4327708 1.6380237 -329.83517 0 1426800 -329.83517 -329.83517 0.2642717 0.79948013 0.39633418 -0.4029992 -329.83517 0 1426900 -329.83517 -329.83517 0.01396487 -0.055737208 0.30181175 -0.20417993 -329.83517 0 1427000 -329.83517 -329.83517 -0.42192328 -0.3485822 -0.25284932 -0.66433833 -329.83517 0 1427100 -329.83517 -329.83517 -0.1925483 -0.12109602 -0.1067947 -0.34975417 -329.83517 0 1427200 -329.83517 -329.83517 -0.051933218 0.037405117 -0.041557861 -0.15164691 -329.83517 0 1427300 -329.83517 -329.83517 0.0064624715 -0.13467821 0.13905349 0.015012133 -329.83517 0 1427400 -329.83517 -329.83517 -0.16054746 -0.11641072 -0.17724584 -0.18798582 -329.83517 0 1427462 -329.83517 -329.83517 -0.021684139 -0.0064546873 -0.022178758 -0.036418972 -329.83517 0 Loop time of 0.75684 on 1 procs for 911 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 = -329.830980267 -329.83516622 -329.83516622 Force two-norm initial, final = 1.08868 5.65203e-05 Force max component initial, final = 1.04904 4.51914e-05 Final line search alpha, max atom move = 1 4.51914e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62328 | 0.62328 | 0.62328 | 0.0 | 82.35 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 4.40 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.12 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.0755 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427462 -329.78741 -329.78741 224.59558 -55.424979 40.306882 688.90485 -329.78741 0 1427500 -329.79008 -329.79008 12.396522 9.3092862 16.991075 10.889203 -329.79008 0 1427600 -329.79016 -329.79016 -2.9552371 -3.8916823 -2.9933881 -1.980641 -329.79016 0 1427700 -329.79016 -329.79016 -0.62139602 -2.104412 -0.51732456 0.75754855 -329.79016 0 1427800 -329.79016 -329.79016 0.23995179 0.15816954 0.23012438 0.33156146 -329.79016 0 1427900 -329.79016 -329.79016 -0.02530361 0.02728306 0.011483614 -0.1146775 -329.79016 0 1428000 -329.79016 -329.79016 -0.0022916321 -0.0069738993 -0.0010442806 0.0011432835 -329.79016 0 1428100 -329.79016 -329.79016 -0.0005989444 -0.00064281689 -0.0024371821 0.0012831658 -329.79016 0 1428200 -329.79016 -329.79016 9.4878991e-08 -1.0180547e-06 4.4935166e-07 8.5333998e-07 -329.79016 0 1428273 -329.79016 -329.79016 -5.0092584e-08 -6.8805649e-09 -9.8048408e-08 -4.5348781e-08 -329.79016 0 Loop time of 0.651477 on 1 procs for 811 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787411709 -329.790164083 -329.790164083 Force two-norm initial, final = 0.887764 2.2242e-10 Force max component initial, final = 0.85514 1.21729e-10 Final line search alpha, max atom move = 1 1.21729e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54672 | 0.54672 | 0.54672 | 0.0 | 83.92 Neigh | 0.021743 | 0.021743 | 0.021743 | 0.0 | 3.34 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 3.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.13 Other | | 0.062 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428273 -329.75358 -329.75358 172.38859 -40.051817 30.303929 526.91367 -329.75358 0 1428300 -329.75508 -329.75508 -13.826487 -10.652228 -9.6650575 -21.162174 -329.75508 0 1428400 -329.75519 -329.75519 3.2532356 2.4781609 5.3940914 1.8874544 -329.75519 0 1428500 -329.75519 -329.75519 -0.79936003 -0.2048581 -0.50288866 -1.6903333 -329.75519 0 1428600 -329.75519 -329.75519 0.0031763472 0.11205457 0.12343972 -0.22596525 -329.75519 0 1428700 -329.75519 -329.75519 -0.0074768204 -0.021070494 -0.0048944584 0.0035344906 -329.75519 0 1428710 -329.75519 -329.75519 -0.0027236178 0.019567615 -0.0024947125 -0.025243756 -329.75519 0 Loop time of 0.378933 on 1 procs for 437 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.753582445 -329.755189713 -329.755189713 Force two-norm initial, final = 0.678597 4.18137e-05 Force max component initial, final = 0.654185 3.13392e-05 Final line search alpha, max atom move = 1 3.13392e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29518 | 0.29518 | 0.29518 | 0.0 | 77.90 Neigh | 0.036111 | 0.036111 | 0.036111 | 0.0 | 9.53 Comm | 0.012766 | 0.012766 | 0.012766 | 0.0 | 3.37 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.12 Other | | 0.03432 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428710 -329.72987 -329.72987 125.42043 -8.9648638 21.036013 364.19014 -329.72987 0 1428800 -329.73064 -329.73064 2.9751556 2.998007 2.8508096 3.0766502 -329.73064 0 1428900 -329.73065 -329.73065 -0.0047554351 0.2533325 -0.042795554 -0.22480325 -329.73065 0 1429000 -329.73065 -329.73065 -0.13134608 -0.010616699 -0.10227874 -0.28114281 -329.73065 0 1429100 -329.73065 -329.73065 0.031326718 0.0064001218 0.068285472 0.019294559 -329.73065 0 1429200 -329.73065 -329.73065 0.0040946973 0.0051688024 -9.8864148e-05 0.0072141536 -329.73065 0 1429300 -329.73065 -329.73065 6.2053934e-07 -3.0957589e-06 2.7190264e-06 2.2383505e-06 -329.73065 0 1429309 -329.73065 -329.73065 -1.5704314e-06 -1.1986419e-05 4.9150883e-06 2.3600364e-06 -329.73065 0 Loop time of 0.493959 on 1 procs for 599 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.729873324 -329.730649306 -329.730649306 Force two-norm initial, final = 0.467955 1.80475e-08 Force max component initial, final = 0.452224 1.48859e-08 Final line search alpha, max atom move = 1 1.48859e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40646 | 0.40646 | 0.40646 | 0.0 | 82.29 Neigh | 0.024402 | 0.024402 | 0.024402 | 0.0 | 4.94 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 3.14 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.13 Other | | 0.04685 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429309 -329.71703 -329.71703 73.742772 12.313977 11.657662 197.25667 -329.71703 0 1429400 -329.71726 -329.71726 -0.21790832 0.099221423 -0.25875596 -0.49419041 -329.71726 0 1429500 -329.71727 -329.71727 -0.49708496 -1.3840784 0.33934256 -0.4465191 -329.71727 0 1429600 -329.71727 -329.71727 -0.12354083 -0.16082142 -0.086793965 -0.12300712 -329.71727 0 1429700 -329.71727 -329.71727 -0.0039541022 -0.10224823 -0.23616687 0.32655279 -329.71727 0 1429800 -329.71727 -329.71727 0.0016499909 0.0014304153 0.0017870327 0.0017325248 -329.71727 0 1429900 -329.71727 -329.71727 -4.5786265e-07 -3.1743263e-06 -3.0727495e-07 2.1080133e-06 -329.71727 0 1430000 -329.71727 -329.71727 -2.1838555e-06 -3.4173103e-06 -8.3729113e-07 -2.296965e-06 -329.71727 0 1430098 -329.71727 -329.71727 3.8078521e-08 3.3859675e-08 3.6641752e-08 4.3734134e-08 -329.71727 0 Loop time of 0.630277 on 1 procs for 789 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.71702687 -329.717265558 -329.717265558 Force two-norm initial, final = 0.254151 8.41646e-11 Force max component initial, final = 0.244966 5.43115e-11 Final line search alpha, max atom move = 1 5.43115e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53369 | 0.53369 | 0.53369 | 0.0 | 84.67 Neigh | 0.014154 | 0.014154 | 0.014154 | 0.0 | 2.25 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 3.08 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.13 Other | | 0.06207 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1430098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430098 -329.71553 -329.71553 9.7245272 3.5924221 1.6511624 23.929997 -329.71553 0 1430100 -329.71553 -329.71553 0.60933256 6.4259524 7.3966899 -11.994645 -329.71553 0 1430200 -329.71555 -329.71555 0.17436689 0.16395753 -0.081211854 0.440355 -329.71555 0 1430300 -329.71555 -329.71555 -0.062623153 -0.038881978 -0.080208801 -0.068778679 -329.71555 0 1430400 -329.71555 -329.71555 -0.0025250107 -0.0065004866 -0.0018172436 0.00074269828 -329.71555 0 1430500 -329.71555 -329.71555 8.8568981e-05 0.00011685797 0.00018471001 -3.586104e-05 -329.71555 0 1430600 -329.71555 -329.71555 -1.0327048e-06 -9.227494e-06 -1.0449784e-05 1.6579163e-05 -329.71555 0 1430700 -329.71555 -329.71555 1.1596963e-07 1.0577358e-07 9.7009701e-08 1.451256e-07 -329.71555 0 1430731 -329.71555 -329.71555 6.461281e-09 2.362947e-08 9.1733397e-09 -1.3418967e-08 -329.71555 0 Loop time of 0.51514 on 1 procs for 633 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.715531366 -329.715548639 -329.715548639 Force two-norm initial, final = 0.0346791 3.59209e-11 Force max component initial, final = 0.0297197 2.93467e-11 Final line search alpha, max atom move = 1 2.93467e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43732 | 0.43732 | 0.43732 | 0.0 | 84.89 Neigh | 0.0056999 | 0.0056999 | 0.0056999 | 0.0 | 1.11 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 2.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.05698 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 12 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 : 1430731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430731 -329.72537 -329.72537 -54.893677 -11.096332 -8.0827234 -145.50198 -329.72537 0 1430800 -329.72552 -329.72552 0.28901791 0.63917301 3.0230733 -2.7951926 -329.72552 0 1430900 -329.72552 -329.72552 0.15602752 -0.05421754 1.0669407 -0.5446406 -329.72552 0 1431000 -329.72552 -329.72552 0.20884688 0.08702514 0.36030471 0.1792108 -329.72552 0 1431049 -329.72552 -329.72552 -0.026099022 0.00073219018 -0.073141505 -0.0058877525 -329.72552 0 Loop time of 0.271752 on 1 procs for 318 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.725373956 -329.725518704 -329.725518704 Force two-norm initial, final = 0.188226 0.000129732 Force max component initial, final = 0.180707 9.08332e-05 Final line search alpha, max atom move = 1 9.08332e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23204 | 0.23204 | 0.23204 | 0.0 | 85.39 Neigh | 0.0068057 | 0.0068057 | 0.0068057 | 0.0 | 2.50 Comm | 0.0077434 | 0.0077434 | 0.0077434 | 0.0 | 2.85 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.12 Other | | 0.02476 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1431049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431049 -329.74612 -329.74612 -105.34656 0.83636742 -16.612691 -300.26335 -329.74612 0 1431100 -329.74669 -329.74669 -1.6892649 -1.9656732 -1.2306271 -1.8714945 -329.74669 0 1431200 -329.7467 -329.7467 0.57963391 0.70275629 -0.084117979 1.1202634 -329.7467 0 1431300 -329.7467 -329.7467 0.29809476 0.32145907 0.18528064 0.38754456 -329.7467 0 1431400 -329.7467 -329.7467 0.2325859 -0.068711219 0.37932598 0.38714294 -329.7467 0 1431500 -329.7467 -329.7467 -0.035917137 -0.090398109 0.050950674 -0.068303977 -329.7467 0 1431600 -329.7467 -329.7467 -0.0021227888 -0.0025318434 -0.0032963536 -0.00054016941 -329.7467 0 1431700 -329.7467 -329.7467 -3.6139293e-07 3.5815769e-05 -5.592629e-05 1.9026342e-05 -329.7467 0 1431800 -329.7467 -329.7467 -3.6494435e-08 -6.0899587e-08 1.4172329e-08 -6.2756046e-08 -329.7467 0 1431827 -329.7467 -329.7467 6.1722972e-09 4.7400687e-08 -3.3896021e-08 5.0122253e-09 -329.7467 0 Loop time of 0.64744 on 1 procs for 778 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.746123172 -329.74669904 -329.74669904 Force two-norm initial, final = 0.386245 9.7915e-11 Force max component initial, final = 0.372895 5.88602e-11 Final line search alpha, max atom move = 1 5.88602e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54285 | 0.54285 | 0.54285 | 0.0 | 83.85 Neigh | 0.02159 | 0.02159 | 0.02159 | 0.0 | 3.33 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 3.09 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.06205 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1431827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431827 -329.77706 -329.77706 -145.99584 29.343957 -23.948454 -443.38301 -329.77706 0 1431900 -329.77831 -329.77831 0.1288186 3.1719407 -5.8872767 3.1017918 -329.77831 0 1432000 -329.77833 -329.77833 2.5029506 4.6374798 2.7528473 0.1185246 -329.77833 0 1432100 -329.77833 -329.77833 -0.11347184 -0.017890886 -0.049224429 -0.27330021 -329.77833 0 1432200 -329.77833 -329.77833 -0.050575215 -0.002034817 -0.053025066 -0.096665763 -329.77833 0 1432300 -329.77833 -329.77833 0.0016772449 0.025448931 -0.0055401007 -0.014877096 -329.77833 0 1432400 -329.77833 -329.77833 -0.00085550529 0.0023227622 -0.0010690909 -0.0038201872 -329.77833 0 1432500 -329.77833 -329.77833 0.0017918277 -0.0039337761 0.015578653 -0.0062693939 -329.77833 0 1432600 -329.77833 -329.77833 -1.9966111e-05 -9.49501e-06 -2.9665274e-05 -2.0738051e-05 -329.77833 0 1432700 -329.77833 -329.77833 -3.4409443e-08 -5.1012018e-08 -3.6361694e-08 -1.5854618e-08 -329.77833 0 1432764 -329.77833 -329.77833 -6.3061387e-09 -1.0782038e-08 -9.5191502e-09 1.3827724e-09 -329.77833 0 Loop time of 0.758006 on 1 procs for 937 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.777062623 -329.77832916 -329.77832916 Force two-norm initial, final = 0.571154 1.93965e-11 Force max component initial, final = 0.550582 1.33864e-11 Final line search alpha, max atom move = 1 1.33864e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63173 | 0.63173 | 0.63173 | 0.0 | 83.34 Neigh | 0.026436 | 0.026436 | 0.026436 | 0.0 | 3.49 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 3.11 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.13 Other | | 0.07511 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432764 -329.81773 -329.81773 -189.93264 45.720639 -31.597375 -583.92118 -329.81773 0 1432800 -329.81986 -329.81986 -4.9730957 1.5795057 -0.41210652 -16.086686 -329.81986 0 1432900 -329.81996 -329.81996 1.7398524 0.71196444 1.4635749 3.0440178 -329.81996 0 1433000 -329.81996 -329.81996 -0.77430793 -0.5603986 -0.94215048 -0.82037471 -329.81996 0 1433100 -329.81996 -329.81996 0.033138239 0.24022232 -0.12836216 -0.012445446 -329.81996 0 1433200 -329.81996 -329.81996 -0.013410579 -0.01654504 -0.015027897 -0.008658801 -329.81996 0 1433300 -329.81996 -329.81996 0.00020243573 0.00029524083 0.00032212921 -1.0062865e-05 -329.81996 0 1433400 -329.81996 -329.81996 -1.6145682e-06 -1.2102581e-06 -5.7507182e-06 2.1172716e-06 -329.81996 0 1433481 -329.81996 -329.81996 3.1933343e-06 2.0200405e-06 2.1618132e-06 5.3981491e-06 -329.81996 0 Loop time of 0.616571 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.817725004 -329.81996019 -329.81996019 Force two-norm initial, final = 0.752478 7.73631e-09 Force max component initial, final = 0.725003 6.70294e-09 Final line search alpha, max atom move = 1 6.70294e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50211 | 0.50211 | 0.50211 | 0.0 | 81.44 Neigh | 0.03564 | 0.03564 | 0.03564 | 0.0 | 5.78 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.16 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.20 Other | | 0.05792 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433481 -329.86825 -329.86825 -240.5032 41.85311 -39.908176 -723.45453 -329.86825 0 1433500 -329.87148 -329.87148 -60.430154 -76.482037 -3.7410789 -101.06735 -329.87148 0 1433600 -329.87175 -329.87175 -3.4364801 -9.2551201 -2.8810297 1.8267096 -329.87175 0 1433700 -329.87176 -329.87176 -1.3308681 -1.3928381 -1.6412238 -0.95854254 -329.87176 0 1433800 -329.87176 -329.87176 0.16619131 0.28591241 0.92619102 -0.71352951 -329.87176 0 1433900 -329.87176 -329.87176 -0.38679907 -0.4267647 -0.12154552 -0.61208698 -329.87176 0 1434000 -329.87176 -329.87176 -0.11166935 -0.13148016 -0.12465016 -0.078877741 -329.87176 0 1434100 -329.87176 -329.87176 -0.02036793 -0.028408894 -0.023717393 -0.0089775044 -329.87176 0 1434200 -329.87176 -329.87176 -0.027565157 -0.016221472 -0.039733742 -0.026740257 -329.87176 0 1434224 -329.87176 -329.87176 -6.6785382e-05 -0.00021920102 -0.00064389327 0.00066273815 -329.87176 0 Loop time of 0.651561 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.868251918 -329.871756182 -329.871756182 Force two-norm initial, final = 0.930743 4.84174e-06 Force max component initial, final = 0.898093 1.55615e-06 Final line search alpha, max atom move = 1 1.55615e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53323 | 0.53323 | 0.53323 | 0.0 | 81.84 Neigh | 0.032196 | 0.032196 | 0.032196 | 0.0 | 4.94 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 3.19 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.06438 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434224 -329.92906 -329.92906 -288.6114 32.794599 -46.882926 -851.74588 -329.92906 0 1434300 -329.93397 -329.93397 6.2489492 -45.657774 32.908796 31.495826 -329.93397 0 1434400 -329.93404 -329.93404 -3.8517167 -1.3653052 -8.7727443 -1.4171006 -329.93404 0 1434500 -329.93404 -329.93404 0.12718902 -1.0850736 0.091245744 1.3753949 -329.93404 0 1434600 -329.93404 -329.93404 -0.024539327 0.1819586 0.13163259 -0.38720917 -329.93404 0 1434700 -329.93404 -329.93404 0.38421316 0.27123452 0.3224704 0.55893458 -329.93404 0 1434800 -329.93404 -329.93404 -0.0010846214 -0.005593549 4.1779488e-05 0.0022979054 -329.93404 0 1434900 -329.93404 -329.93404 -0.00081331405 0.0031001783 -0.0019518448 -0.0035882756 -329.93404 0 1435000 -329.93404 -329.93404 2.5581519e-05 2.1152242e-06 5.0140184e-05 2.4489148e-05 -329.93404 0 1435100 -329.93404 -329.93404 -7.2071154e-09 -7.6106842e-09 -9.3365826e-09 -4.6740794e-09 -329.93404 0 1435106 -329.93404 -329.93404 -1.840242e-08 -2.3082327e-08 -1.2369451e-08 -1.9755482e-08 -329.93404 0 Loop time of 0.732219 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 = -329.929059725 -329.934040029 -329.934040029 Force two-norm initial, final = 1.09459 4.25139e-11 Force max component initial, final = 1.05712 2.86364e-11 Final line search alpha, max atom move = 1 2.86364e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60041 | 0.60041 | 0.60041 | 0.0 | 82.00 Neigh | 0.037724 | 0.037724 | 0.037724 | 0.0 | 5.15 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 3.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.06977 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435106 -329.99976 -329.99976 -321.16544 35.188077 -49.297735 -949.38667 -329.99976 0 1435200 -330.00611 -330.00611 4.6397304 18.234297 -14.269519 9.9544127 -330.00611 0 1435300 -330.00616 -330.00616 0.03364255 0.0011798609 -0.28394421 0.383692 -330.00616 0 1435400 -330.00616 -330.00616 0.052620261 -0.34177429 -0.17978498 0.67942005 -330.00616 0 1435500 -330.00616 -330.00616 -0.00022481858 0.0015909791 0.0010777114 -0.0033431462 -330.00616 0 1435600 -330.00616 -330.00616 8.5288527e-05 -0.00027204915 0.0015669143 -0.0010389996 -330.00616 0 1435700 -330.00616 -330.00616 -3.5252769e-07 -2.4246637e-06 -1.1002511e-06 2.4673317e-06 -330.00616 0 1435800 -330.00616 -330.00616 1.9263831e-08 2.5285123e-08 4.6529199e-08 -1.4022829e-08 -330.00616 0 1435900 -330.00616 -330.00616 3.0548996e-10 5.8885698e-09 -4.4622575e-09 -5.0984235e-10 -330.00616 0 1435929 -330.00616 -330.00616 6.7275255e-11 5.0847182e-10 1.4232859e-09 -1.7299319e-09 -330.00616 0 Loop time of 0.711923 on 1 procs for 823 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.999764803 -330.006162825 -330.006162825 Force two-norm initial, final = 1.22021 6.52129e-12 Force max component initial, final = 1.17798 2.14683e-12 Final line search alpha, max atom move = 1 2.14683e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57008 | 0.57008 | 0.57008 | 0.0 | 80.08 Neigh | 0.050142 | 0.050142 | 0.050142 | 0.0 | 7.04 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 3.25 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.12 Other | | 0.06756 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435929 -330.07805 -330.07805 -334.74605 43.503057 -47.709266 -1000.0319 -330.07805 0 1436000 -330.08543 -330.08543 -58.79198 -73.887737 -85.773439 -16.714763 -330.08543 0 1436100 -330.0855 -330.0855 0.32631732 0.54571868 0.075952611 0.35728068 -330.0855 0 1436200 -330.0855 -330.0855 0.12724159 0.2526454 0.14051564 -0.011436268 -330.0855 0 1436300 -330.0855 -330.0855 0.61071168 -0.29416415 1.0584597 1.0678395 -330.0855 0 1436400 -330.0855 -330.0855 0.079956758 0.06240872 0.078426932 0.099034622 -330.0855 0 1436500 -330.0855 -330.0855 7.8379434e-05 -0.00074259407 -0.00029595198 0.0012736844 -330.0855 0 1436600 -330.0855 -330.0855 3.0702792e-06 7.9797857e-06 2.2631595e-06 -1.0321075e-06 -330.0855 0 1436700 -330.0855 -330.0855 3.4217677e-09 1.330693e-07 8.6951862e-08 -2.0975586e-07 -330.0855 0 1436740 -330.0855 -330.0855 -1.663702e-08 2.9547053e-09 -2.5714069e-08 -2.7151696e-08 -330.0855 0 Loop time of 0.883816 on 1 procs for 811 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.078045939 -330.08549892 -330.08549892 Force two-norm initial, final = 1.28681 4.67492e-11 Force max component initial, final = 1.24046 3.36865e-11 Final line search alpha, max atom move = 1 3.36865e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7339 | 0.7339 | 0.7339 | 0.0 | 83.04 Neigh | 0.035545 | 0.035545 | 0.035545 | 0.0 | 4.02 Comm | 0.04638 | 0.04638 | 0.04638 | 0.0 | 5.25 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.10 Other | | 0.06695 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436740 -330.15946 -330.15946 -335.91458 37.358263 -45.634932 -999.46706 -330.15946 0 1436800 -330.16727 -330.16727 -6.1209313 6.803127 -8.7362491 -16.429672 -330.16727 0 1436900 -330.16741 -330.16741 0.27055109 0.30209362 0.19643314 0.3131265 -330.16741 0 1437000 -330.16741 -330.16741 0.072448752 0.0059660124 -0.10890904 0.32028929 -330.16741 0 1437100 -330.16741 -330.16741 -0.10397394 -0.050453657 -0.058910602 -0.20255755 -330.16741 0 1437200 -330.16741 -330.16741 -0.00068458697 -0.00079616899 -0.00081318114 -0.00044441077 -330.16741 0 1437300 -330.16741 -330.16741 -3.8155168e-06 -3.6467221e-06 -5.645694e-06 -2.1541344e-06 -330.16741 0 1437398 -330.16741 -330.16741 6.286691e-09 3.596579e-09 7.752931e-09 7.510563e-09 -330.16741 0 Loop time of 0.566009 on 1 procs for 658 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.159463587 -330.16741391 -330.16741391 Force two-norm initial, final = 1.28795 1.65082e-11 Force max component initial, final = 1.23939 9.61146e-12 Final line search alpha, max atom move = 1 9.61146e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44998 | 0.44998 | 0.44998 | 0.0 | 79.50 Neigh | 0.043795 | 0.043795 | 0.043795 | 0.0 | 7.74 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.30 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.12 Other | | 0.05275 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437398 -330.23809 -330.23809 -327.67022 7.1680384 -43.573312 -946.6054 -330.23809 0 1437400 -330.23866 -330.23866 -80.45008 -130.92561 -139.25886 28.834234 -330.23866 0 1437500 -330.24578 -330.24578 -1.3835732 11.679945 -8.0707248 -7.7599402 -330.24578 0 1437600 -330.24581 -330.24581 -2.2558542 -1.3906496 -3.0108401 -2.3660728 -330.24581 0 1437700 -330.24581 -330.24581 0.23594201 0.19746233 0.20581573 0.30454799 -330.24581 0 1437800 -330.24581 -330.24581 -8.2096353e-05 -0.0034862504 0.0026748771 0.00056508421 -330.24581 0 1437900 -330.24581 -330.24581 -6.5355152e-05 -8.9084211e-05 -0.0001347966 2.7815353e-05 -330.24581 0 1438000 -330.24581 -330.24581 7.8678497e-09 -4.2236042e-09 1.2286978e-08 1.5540176e-08 -330.24581 0 1438057 -330.24581 -330.24581 -1.2066834e-08 -9.6225693e-09 -1.5591201e-08 -1.0986732e-08 -330.24581 0 Loop time of 0.557101 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.238090541 -330.245809524 -330.245809524 Force two-norm initial, final = 1.22138 2.93287e-11 Force max component initial, final = 1.1735 1.93232e-11 Final line search alpha, max atom move = 1 1.93232e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44506 | 0.44506 | 0.44506 | 0.0 | 79.89 Neigh | 0.04094 | 0.04094 | 0.04094 | 0.0 | 7.35 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 3.30 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.12 Other | | 0.05192 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438057 -330.30705 -330.30705 -301.54546 -39.347435 -37.395268 -827.89366 -330.30705 0 1438100 -330.31328 -330.31328 4.5199383 -58.56208 63.854352 8.267543 -330.31328 0 1438200 -330.31354 -330.31354 1.7635325 3.2072368 2.8902326 -0.8068719 -330.31354 0 1438300 -330.31354 -330.31354 0.23436272 -0.14386988 -0.64529198 1.49225 -330.31354 0 1438400 -330.31354 -330.31354 -1.0575757 -1.1092269 -1.0549308 -1.0085695 -330.31354 0 1438500 -330.31354 -330.31354 0.1327323 0.18661224 0.088983645 0.12260102 -330.31354 0 1438600 -330.31354 -330.31354 0.00034122426 0.0093015753 -0.0042080002 -0.0040699023 -330.31354 0 1438700 -330.31354 -330.31354 -0.00011292431 9.2202442e-05 -0.00011130113 -0.00031967425 -330.31354 0 1438800 -330.31354 -330.31354 1.6527789e-07 1.1875397e-05 -9.8951679e-06 -1.4843951e-06 -330.31354 0 1438863 -330.31354 -330.31354 9.8651974e-09 1.0057077e-08 9.549362e-09 9.9891533e-09 -330.31354 0 Loop time of 0.673043 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307045568 -330.31354037 -330.31354037 Force two-norm initial, final = 1.07102 2.21107e-11 Force max component initial, final = 1.02604 1.24582e-11 Final line search alpha, max atom move = 1 1.24582e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.548 | 0.548 | 0.548 | 0.0 | 81.42 Neigh | 0.038256 | 0.038256 | 0.038256 | 0.0 | 5.68 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 3.22 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.13 Other | | 0.06407 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438863 -330.35892 -330.35892 -237.16843 -80.296348 -19.565753 -611.64318 -330.35892 0 1438900 -330.36273 -330.36273 -34.301111 3.6642065 8.8673261 -115.43486 -330.36273 0 1439000 -330.36298 -330.36298 -3.5696982 -2.0397633 -4.2907697 -4.3785617 -330.36298 0 1439100 -330.36298 -330.36298 -1.1523045 -0.42635629 -1.0979066 -1.9326508 -330.36298 0 1439200 -330.36298 -330.36298 -1.506115 -1.8325084 -2.1097468 -0.57608989 -330.36298 0 1439300 -330.36298 -330.36298 0.37762383 -0.56136508 0.36979871 1.3244379 -330.36298 0 1439400 -330.36298 -330.36298 0.17401872 0.010074084 0.36143383 0.15054826 -330.36298 0 1439500 -330.36298 -330.36298 0.16666435 0.2542088 0.21634849 0.029435752 -330.36298 0 1439600 -330.36298 -330.36298 0.00048099292 -0.00062266593 -0.00041468575 0.0024803305 -330.36298 0 1439700 -330.36298 -330.36298 1.1358207e-05 0.00034626642 -0.0001385256 -0.0001736662 -330.36298 0 1439800 -330.36298 -330.36298 -7.7165604e-06 -1.6515538e-05 -4.3667879e-05 3.7033736e-05 -330.36298 0 1439889 -330.36298 -330.36298 -3.1335301e-07 -3.4174364e-07 -2.9583568e-07 -3.0247971e-07 -330.36298 0 Loop time of 0.822295 on 1 procs for 1026 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358922201 -330.362984969 -330.362984969 Force two-norm initial, final = 0.797804 7.09734e-10 Force max component initial, final = 0.757835 4.23277e-10 Final line search alpha, max atom move = 1 4.23277e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68442 | 0.68442 | 0.68442 | 0.0 | 83.23 Neigh | 0.031303 | 0.031303 | 0.031303 | 0.0 | 3.81 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 3.15 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.13 Other | | 0.07937 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439889 -330.38717 -330.38717 -116.84713 -89.635279 16.762082 -277.66819 -330.38717 0 1439900 -330.38804 -330.38804 41.527315 69.229191 49.69743 5.6553252 -330.38804 0 1440000 -330.38824 -330.38824 -1.5304183 -2.5440928 -3.9195074 1.8723454 -330.38824 0 1440100 -330.38824 -330.38824 0.25469801 0.35862034 0.29610599 0.1093677 -330.38824 0 1440200 -330.38824 -330.38824 0.13047018 -0.012451074 0.2339105 0.16995112 -330.38824 0 1440300 -330.38824 -330.38824 0.0038644494 0.0024662149 0.005671827 0.0034553064 -330.38824 0 1440400 -330.38824 -330.38824 0.00017423252 0.00054643756 0.00016576515 -0.00018950516 -330.38824 0 1440500 -330.38824 -330.38824 1.7973089e-05 1.9995867e-05 1.6034739e-05 1.788866e-05 -330.38824 0 1440600 -330.38824 -330.38824 4.6684229e-08 -7.7371061e-07 -9.9396198e-07 1.9077253e-06 -330.38824 0 1440700 -330.38824 -330.38824 7.662718e-09 -2.8314549e-08 2.7399255e-08 2.3903448e-08 -330.38824 0 1440717 -330.38824 -330.38824 -1.3162802e-09 4.1394355e-09 -6.8190026e-09 -1.2692734e-09 -330.38824 0 Loop time of 0.696432 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387170576 -330.388244795 -330.388244795 Force two-norm initial, final = 0.379307 1.46875e-11 Force max component initial, final = 0.343957 8.44531e-12 Final line search alpha, max atom move = 1 8.44531e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56874 | 0.56874 | 0.56874 | 0.0 | 81.66 Neigh | 0.036905 | 0.036905 | 0.036905 | 0.0 | 5.30 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 3.20 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.13 Other | | 0.06743 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440717 -330.38749 -330.38749 67.707518 -65.308563 81.885513 186.5456 -330.38749 0 1440800 -330.38792 -330.38792 -1.7131223 -2.9342381 -1.6435395 -0.56158924 -330.38792 0 1440900 -330.38792 -330.38792 0.85650213 1.3465926 0.67325249 0.54966127 -330.38792 0 1441000 -330.38792 -330.38792 -0.063406391 0.44746222 -0.35766005 -0.28002134 -330.38792 0 1441100 -330.38792 -330.38792 0.47467772 0.070271188 0.63396957 0.71979241 -330.38792 0 1441200 -330.38792 -330.38792 -0.0039297443 0.0023146136 -0.011541347 -0.0025624995 -330.38792 0 1441300 -330.38792 -330.38792 -0.053041092 -0.087006489 -0.02488039 -0.047236398 -330.38792 0 1441326 -330.38792 -330.38792 -0.034534559 -0.017318547 -0.054066418 -0.032218713 -330.38792 0 Loop time of 0.506232 on 1 procs for 609 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387486466 -330.387922547 -330.387922547 Force two-norm initial, final = 0.276973 8.1457e-05 Force max component initial, final = 0.231053 6.69635e-05 Final line search alpha, max atom move = 1 6.69635e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41936 | 0.41936 | 0.41936 | 0.0 | 82.84 Neigh | 0.0201 | 0.0201 | 0.0201 | 0.0 | 3.97 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 3.18 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.04993 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441326 -330.36168 -330.36168 202.2536 -73.136783 137.81388 542.0837 -330.36168 0 1441400 -330.36399 -330.36399 -4.7418718 -9.9311817 -5.9061629 1.6117292 -330.36399 0 1441500 -330.36402 -330.36402 -0.17673407 -0.15065927 -0.2955233 -0.084019635 -330.36402 0 1441600 -330.36402 -330.36402 0.32641135 0.71274363 0.037593646 0.22889678 -330.36402 0 1441700 -330.36402 -330.36402 -0.15394683 -1.0503 0.021881947 0.56657753 -330.36402 0 1441800 -330.36402 -330.36402 0.10057379 0.062444921 0.11920994 0.1200665 -330.36402 0 1441900 -330.36402 -330.36402 0.00047484843 0.0037095178 -0.0014439929 -0.00084097961 -330.36402 0 1442000 -330.36402 -330.36402 -0.0012283598 -0.00094582967 -0.0045919913 0.0018527416 -330.36402 0 1442100 -330.36402 -330.36402 -1.0473415e-07 -2.0294094e-07 -2.0043712e-07 8.9175598e-08 -330.36402 0 1442200 -330.36402 -330.36402 2.8890364e-09 1.294251e-08 1.152634e-09 -5.4280344e-09 -330.36402 0 1442259 -330.36402 -330.36402 8.7962465e-09 7.0735501e-09 9.6796073e-09 9.635582e-09 -330.36402 0 Loop time of 0.753102 on 1 procs for 933 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361682843 -330.364019742 -330.364019742 Force two-norm initial, final = 0.725985 1.94328e-11 Force max component initial, final = 0.671452 1.19901e-11 Final line search alpha, max atom move = 1 1.19901e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62611 | 0.62611 | 0.62611 | 0.0 | 83.14 Neigh | 0.029621 | 0.029621 | 0.029621 | 0.0 | 3.93 Comm | 0.023609 | 0.023609 | 0.023609 | 0.0 | 3.13 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.12 Other | | 0.0727 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442259 -330.31858 -330.31858 259.5613 -102.02069 162.44398 718.2606 -330.31858 0 1442300 -330.32233 -330.32233 -7.8508494 -3.1776586 -9.2866603 -11.088229 -330.32233 0 1442400 -330.32243 -330.32243 0.82715455 -0.64644058 5.320267 -2.1923628 -330.32243 0 1442500 -330.32243 -330.32243 -1.031041 -0.48384883 -0.88219417 -1.72708 -330.32243 0 1442600 -330.32243 -330.32243 -0.5878641 -0.36222966 -0.30800809 -1.0933545 -330.32243 0 1442700 -330.32243 -330.32243 -0.013942743 -0.043252714 -0.0066633707 0.0080878552 -330.32243 0 1442800 -330.32243 -330.32243 -0.00010641214 0.00090695565 9.2786457e-06 -0.0012354707 -330.32243 0 1442900 -330.32243 -330.32243 -2.6371106e-05 2.4713193e-05 -0.00022272065 0.00011889414 -330.32243 0 1442969 -330.32243 -330.32243 1.2521345e-06 1.7380254e-06 8.1442063e-07 1.2039575e-06 -330.32243 0 Loop time of 0.619869 on 1 procs for 710 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 = -330.318577484 -330.322430302 -330.322430302 Force two-norm initial, final = 0.957175 4.12223e-09 Force max component initial, final = 0.8898 2.1541e-09 Final line search alpha, max atom move = 1 2.1541e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50469 | 0.50469 | 0.50469 | 0.0 | 81.42 Neigh | 0.034485 | 0.034485 | 0.034485 | 0.0 | 5.56 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 3.15 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.13 Other | | 0.06025 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442969 -330.26584 -330.26584 276.58021 -124.3478 166.75218 787.33624 -330.26584 0 1443000 -330.27006 -330.27006 -0.72874321 -23.875288 -11.11235 32.801408 -330.27006 0 1443100 -330.27029 -330.27029 -1.0793477 -0.69023672 -2.4908482 -0.056958171 -330.27029 0 1443200 -330.2703 -330.2703 -0.052953991 -0.10609865 -0.0033503963 -0.04941293 -330.2703 0 1443300 -330.2703 -330.2703 -0.22145698 -0.10947829 -0.22292577 -0.33196688 -330.2703 0 1443400 -330.2703 -330.2703 -0.10794634 -0.0609444 -0.1330493 -0.12984532 -330.2703 0 1443472 -330.2703 -330.2703 -0.0010344842 -0.0031809592 -0.00087187496 0.00094938145 -330.2703 0 Loop time of 0.416138 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 = -330.265841757 -330.270296728 -330.270296728 Force two-norm initial, final = 1.04833 8.32392e-06 Force max component initial, final = 0.975543 3.9432e-06 Final line search alpha, max atom move = 1 3.9432e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32905 | 0.32905 | 0.32905 | 0.0 | 79.07 Neigh | 0.03547 | 0.03547 | 0.03547 | 0.0 | 8.52 Comm | 0.013698 | 0.013698 | 0.013698 | 0.0 | 3.29 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.12 Other | | 0.03734 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443472 -330.31599 -330.31599 -197.54409 -40.170947 1.0321433 -553.49347 -330.31599 0 1443500 -330.3184 -330.3184 12.695667 3.0077477 9.1132726 25.965982 -330.3184 0 1443600 -330.31853 -330.31853 14.954602 17.277569 18.286541 9.2996961 -330.31853 0 1443700 -330.31853 -330.31853 -0.13299232 -0.030848521 0.055500753 -0.42362919 -330.31853 0 1443800 -330.31853 -330.31853 -0.059082819 0.13237602 -0.17486738 -0.13475709 -330.31853 0 1443900 -330.31853 -330.31853 0.0030635914 -0.052346848 0.0031517872 0.058385834 -330.31853 0 1444000 -330.31853 -330.31853 0.0018605519 0.0092221757 0.018532523 -0.022173043 -330.31853 0 1444100 -330.31853 -330.31853 0.023284084 0.031127629 0.020338873 0.01838575 -330.31853 0 1444200 -330.31853 -330.31853 -0.019532467 -0.01851258 -0.019428332 -0.020656489 -330.31853 0 1444300 -330.31853 -330.31853 1.9400519e-06 2.1718532e-05 -1.9768242e-05 3.8698661e-06 -330.31853 0 1444371 -330.31853 -330.31853 -2.1552637e-09 -1.247498e-08 -3.435148e-09 9.4443372e-09 -330.31853 0 Loop time of 0.710548 on 1 procs for 899 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315985674 -330.318527018 -330.318527018 Force two-norm initial, final = 0.716381 9.08139e-11 Force max component initial, final = 0.685929 2.01101e-11 Final line search alpha, max atom move = 1 2.01101e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58392 | 0.58392 | 0.58392 | 0.0 | 82.18 Neigh | 0.0355 | 0.0355 | 0.0355 | 0.0 | 5.00 Comm | 0.022612 | 0.022612 | 0.022612 | 0.0 | 3.18 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.12 Other | | 0.0675 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444371 -330.26205 -330.26205 256.89434 -143.32269 181.09718 732.90851 -330.26205 0 1444400 -330.26575 -330.26575 -2.9159592 -9.6792006 8.6696635 -7.7383404 -330.26575 0 1444500 -330.26592 -330.26592 -0.9452842 -1.2479168 -1.3201698 -0.26776601 -330.26592 0 1444600 -330.26592 -330.26592 -0.61671897 -0.25015166 -0.88734243 -0.71266282 -330.26592 0 1444700 -330.26592 -330.26592 -0.0068075475 0.10953463 -0.015290405 -0.11466687 -330.26592 0 1444800 -330.26592 -330.26592 -0.021360117 0.0013775386 -0.047399868 -0.018058021 -330.26592 0 1444900 -330.26592 -330.26592 -0.011240141 -0.013264041 -0.039305259 0.018848878 -330.26592 0 1445000 -330.26592 -330.26592 -0.0023889795 -0.01226901 0.0005118552 0.0045902166 -330.26592 0 1445100 -330.26592 -330.26592 0.0013958437 0.0013937156 0.0014477619 0.0013460536 -330.26592 0 1445200 -330.26592 -330.26592 -1.5094339e-08 -3.8775023e-10 3.7901909e-09 -4.8685458e-08 -330.26592 0 1445300 -330.26592 -330.26592 -5.9173842e-09 -1.6781327e-09 -5.6972402e-09 -1.037678e-08 -330.26592 0 1445303 -330.26592 -330.26592 4.4137502e-10 -1.4333539e-11 1.0742316e-10 1.2310354e-09 -330.26592 0 Loop time of 0.787491 on 1 procs for 932 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262049364 -330.265918839 -330.265918839 Force two-norm initial, final = 0.988404 2.81449e-12 Force max component initial, final = 0.908138 1.5251e-12 Final line search alpha, max atom move = 1 1.5251e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 83.49 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 3.40 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 3.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.12 Other | | 0.07782 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445303 -330.20946 -330.20946 242.70212 -129.69434 163.04966 694.75105 -330.20946 0 1445400 -330.21281 -330.21281 -3.8386846 21.724247 -29.470877 -3.7694239 -330.21281 0 1445500 -330.21285 -330.21285 0.019866477 0.27843223 -0.064928142 -0.15390465 -330.21285 0 1445600 -330.21285 -330.21285 0.074918986 0.76148753 -0.16753284 -0.36919773 -330.21285 0 1445700 -330.21285 -330.21285 -0.036373264 -0.12774948 -0.2315864 0.25021608 -330.21285 0 1445800 -330.21285 -330.21285 0.0095741839 0.0085730457 0.0085024935 0.011647013 -330.21285 0 1445900 -330.21285 -330.21285 0.00019784594 0.00092852033 0.00060344867 -0.00093843119 -330.21285 0 1446000 -330.21285 -330.21285 0.00033266695 0.00036098036 0.00013083483 0.00050618567 -330.21285 0 1446100 -330.21285 -330.21285 -6.29457e-08 -5.226354e-08 -6.857612e-08 -6.7997441e-08 -330.21285 0 1446143 -330.21285 -330.21285 -2.0314713e-08 -8.9092059e-09 -2.5358793e-08 -2.667614e-08 -330.21285 0 Loop time of 0.673217 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.209455352 -330.212848092 -330.212848092 Force two-norm initial, final = 0.932795 7.70369e-11 Force max component initial, final = 0.861006 3.30549e-11 Final line search alpha, max atom move = 1 3.30549e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55332 | 0.55332 | 0.55332 | 0.0 | 82.19 Neigh | 0.034319 | 0.034319 | 0.034319 | 0.0 | 5.10 Comm | 0.021343 | 0.021343 | 0.021343 | 0.0 | 3.17 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.12 Other | | 0.06327 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446143 -330.16112 -330.16112 220.69966 -96.473294 140.73087 617.84142 -330.16112 0 1446200 -330.1637 -330.1637 6.7479983 -14.58471 4.1541564 30.674548 -330.1637 0 1446300 -330.16376 -330.16376 -3.8288594 -2.5977954 -6.0020338 -2.8867491 -330.16376 0 1446400 -330.16376 -330.16376 0.41304348 0.57991933 0.54616802 0.11304311 -330.16376 0 1446500 -330.16376 -330.16376 -0.18322313 -0.016835038 -0.081543265 -0.4512911 -330.16376 0 1446600 -330.16376 -330.16376 -0.020609569 -0.094448649 0.023461541 0.0091584017 -330.16376 0 1446700 -330.16376 -330.16376 0.00043624491 0.00016225155 0.0021791572 -0.001032674 -330.16376 0 1446800 -330.16376 -330.16376 -1.7531013e-05 -2.014534e-05 1.1019934e-05 -4.3467634e-05 -330.16376 0 1446853 -330.16376 -330.16376 5.9832681e-07 -0.00011721735 0.0001537078 -3.4695466e-05 -330.16376 0 Loop time of 0.589351 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.161119978 -330.163760369 -330.163760369 Force two-norm initial, final = 0.82436 2.60557e-07 Force max component initial, final = 0.76582 1.90543e-07 Final line search alpha, max atom move = 1 1.90543e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48604 | 0.48604 | 0.48604 | 0.0 | 82.47 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 4.62 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 3.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.13 Other | | 0.05618 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 65 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 : 1446853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446853 -330.12015 -330.12015 190.21652 -56.151897 114.31299 512.48846 -330.12015 0 1446900 -330.1219 -330.1219 0.88760904 -3.2332787 1.5524299 4.343676 -330.1219 0 1447000 -330.12195 -330.12195 -1.2567433 -0.53397889 0.19831108 -3.4345621 -330.12195 0 1447100 -330.12195 -330.12195 -0.22868159 -0.2016277 -0.26238771 -0.22202936 -330.12195 0 1447200 -330.12196 -330.12196 0.046859817 0.070419901 -0.070736684 0.14089623 -330.12196 0 1447247 -330.12196 -330.12196 -0.00034208521 -0.00016025822 -0.001386618 0.00052062054 -330.12196 0 Loop time of 0.36416 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.120152706 -330.121955054 -330.121955054 Force two-norm initial, final = 0.679279 5.14647e-06 Force max component initial, final = 0.635335 1.7192e-06 Final line search alpha, max atom move = 1 1.7192e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28326 | 0.28326 | 0.28326 | 0.0 | 77.78 Neigh | 0.034714 | 0.034714 | 0.034714 | 0.0 | 9.53 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 3.37 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.12 Other | | 0.0334 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447247 -330.08854 -330.08854 149.59808 -21.669249 83.560687 386.90281 -330.08854 0 1447300 -330.08955 -330.08955 1.4206449 -0.6927811 4.4516036 0.50311209 -330.08955 0 1447400 -330.08956 -330.08956 3.4888055 6.1828872 3.3370654 0.94646401 -330.08956 0 1447500 -330.08956 -330.08956 0.049446508 0.27458647 -0.18789741 0.06165046 -330.08956 0 1447600 -330.08956 -330.08956 0.0084076408 0.44677233 -0.25143644 -0.17011297 -330.08956 0 1447700 -330.08956 -330.08956 -0.012000947 -0.010805648 -0.0083934303 -0.016803764 -330.08956 0 1447800 -330.08956 -330.08956 -0.005584956 -0.0082445768 -0.0047570608 -0.0037532303 -330.08956 0 1447859 -330.08956 -330.08956 0.0063124955 0.021857956 -0.0055012935 0.0025808235 -330.08956 0 Loop time of 0.609638 on 1 procs for 612 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08853576 -330.089562399 -330.089562399 Force two-norm initial, final = 0.509976 3.28894e-05 Force max component initial, final = 0.479715 2.71058e-05 Final line search alpha, max atom move = 1 2.71058e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51664 | 0.51664 | 0.51664 | 0.0 | 84.75 Neigh | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.09 Comm | 0.016099 | 0.016099 | 0.016099 | 0.0 | 2.64 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.11 Other | | 0.05723 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447859 -330.06747 -330.06747 100.66505 2.0695206 50.939689 248.98593 -330.06747 0 1447900 -330.06789 -330.06789 -0.84120382 -6.5492532 -0.30056648 4.3262082 -330.06789 0 1448000 -330.0679 -330.0679 0.0021567914 -0.092657013 -0.19128377 0.29041115 -330.0679 0 1448100 -330.0679 -330.0679 -0.039930493 0.20793653 -0.40389939 0.076171375 -330.0679 0 1448200 -330.0679 -330.0679 -0.02253191 -0.0034421323 -0.064109511 -4.408768e-05 -330.0679 0 1448300 -330.0679 -330.0679 -4.3477222e-05 0.0030035196 0.0025946087 -0.00572856 -330.0679 0 1448400 -330.0679 -330.0679 3.463445e-06 -1.9978054e-05 3.2377066e-05 -2.0086775e-06 -330.0679 0 1448410 -330.0679 -330.0679 1.3500814e-07 8.2564369e-06 -9.9356233e-06 2.0842108e-06 -330.0679 0 Loop time of 0.453337 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067469147 -330.067897708 -330.067897708 Force two-norm initial, final = 0.326946 2.20127e-08 Force max component initial, final = 0.30875 1.23216e-08 Final line search alpha, max atom move = 1 1.23216e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38328 | 0.38328 | 0.38328 | 0.0 | 84.55 Neigh | 0.010583 | 0.010583 | 0.010583 | 0.0 | 2.33 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.06 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.14 Other | | 0.04484 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 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 : 1448410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448410 -330.05772 -330.05772 42.272276 5.6040648 18.672801 102.53996 -330.05772 0 1448500 -330.0578 -330.0578 -1.568497 -4.4046709 1.0654481 -1.3662682 -330.0578 0 1448600 -330.0578 -330.0578 -0.020340611 0.065284311 -0.10574882 -0.020557325 -330.0578 0 1448700 -330.0578 -330.0578 -0.048206583 -0.0044336666 -0.085058583 -0.055127499 -330.0578 0 1448704 -330.0578 -330.0578 -0.009025112 -0.0055694717 0.0057900285 -0.027295893 -330.0578 0 Loop time of 0.238245 on 1 procs for 294 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 = -330.057721867 -330.057800941 -330.057800941 Force two-norm initial, final = 0.134544 4.01975e-05 Force max component initial, final = 0.127163 3.38503e-05 Final line search alpha, max atom move = 1 3.38503e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19852 | 0.19852 | 0.19852 | 0.0 | 83.32 Neigh | 0.0093591 | 0.0093591 | 0.0093591 | 0.0 | 3.93 Comm | 0.0074596 | 0.0074596 | 0.0074596 | 0.0 | 3.13 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.03 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.12 Other | | 0.02257 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 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 : 1448704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448704 -330.05958 -330.05958 -22.789323 -7.972097 -12.9178 -47.478073 -330.05958 0 1448800 -330.05961 -330.05961 0.20234545 0.044245129 1.4109302 -0.84813898 -330.05961 0 1448900 -330.05961 -330.05961 -0.27653595 -0.48864098 -0.78769136 0.44672449 -330.05961 0 1449000 -330.05961 -330.05961 -0.095394918 -0.10108882 0.46530878 -0.65040471 -330.05961 0 1449100 -330.05961 -330.05961 0.0044738355 -0.039032412 0.018189088 0.03426483 -330.05961 0 1449200 -330.05961 -330.05961 0.00094824599 0.0011151502 -0.0022510486 0.0039806363 -330.05961 0 1449300 -330.05961 -330.05961 0.00042808074 0.00051730389 -1.6299966e-05 0.00078323829 -330.05961 0 1449400 -330.05961 -330.05961 0.00029317844 0.00016765789 0.00027132855 0.00044054889 -330.05961 0 1449425 -330.05961 -330.05961 7.0065924e-08 -2.0940012e-05 2.0923078e-05 2.271317e-07 -330.05961 0 Loop time of 0.551171 on 1 procs for 721 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05957553 -330.059607911 -330.059607911 Force two-norm initial, final = 0.0665066 8.39415e-08 Force max component initial, final = 0.0588812 2.5969e-08 Final line search alpha, max atom move = 1 2.5969e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47832 | 0.47832 | 0.47832 | 0.0 | 86.78 Neigh | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.36 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.05387 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449425 -330.07286 -330.07286 -82.337023 -11.48137 -43.91471 -191.61499 -330.07286 0 1449500 -330.07315 -330.07315 -1.847225 -1.7574249 -2.531145 -1.2531053 -330.07315 0 1449600 -330.07315 -330.07315 0.08512246 0.20271791 0.040711035 0.011938433 -330.07315 0 1449700 -330.07315 -330.07315 -0.2886603 -0.12629137 -0.35515881 -0.38453073 -330.07315 0 1449800 -330.07315 -330.07315 0.002549235 -0.033616602 0.021719148 0.019545159 -330.07315 0 1449900 -330.07315 -330.07315 4.2575183e-06 0.00021370826 -1.413181e-05 -0.00018680389 -330.07315 0 1449932 -330.07315 -330.07315 4.7555691e-06 2.573796e-05 2.9568057e-05 -4.103931e-05 -330.07315 0 Loop time of 0.425061 on 1 procs for 507 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.072859312 -330.073154265 -330.073154265 Force two-norm initial, final = 0.254546 9.81064e-08 Force max component initial, final = 0.237632 5.08952e-08 Final line search alpha, max atom move = 1 5.08952e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35726 | 0.35726 | 0.35726 | 0.0 | 84.05 Neigh | 0.012434 | 0.012434 | 0.012434 | 0.0 | 2.93 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.13 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.12 Other | | 0.04147 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 1449932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449932 -330.09701 -330.09701 -131.79562 4.9334199 -74.368879 -325.95141 -330.09701 0 1450000 -330.09782 -330.09782 -0.67902216 0.06091214 -0.3965628 -1.7014158 -330.09782 0 1450100 -330.09783 -330.09783 -1.8570091 -2.3752195 -1.5117127 -1.6840951 -330.09783 0 1450200 -330.09783 -330.09783 -0.0081898417 0.028831524 -0.0070916008 -0.046309448 -330.09783 0 1450300 -330.09783 -330.09783 -0.11913666 -0.13626188 -0.26298797 0.041839883 -330.09783 0 1450318 -330.09783 -330.09783 -0.031858615 -0.030395351 -0.039988487 -0.025192007 -330.09783 0 Loop time of 0.314526 on 1 procs for 386 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.097010295 -330.097829328 -330.097829328 Force two-norm initial, final = 0.431003 8.66951e-05 Force max component initial, final = 0.404201 4.9583e-05 Final line search alpha, max atom move = 1 4.9583e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25687 | 0.25687 | 0.25687 | 0.0 | 81.67 Neigh | 0.018625 | 0.018625 | 0.018625 | 0.0 | 5.92 Comm | 0.0098732 | 0.0098732 | 0.0098732 | 0.0 | 3.14 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.12 Other | | 0.02871 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 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 : 1450318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450318 -330.13114 -330.13114 -173.84926 31.591758 -102.95955 -450.18 -330.13114 0 1450400 -330.13267 -330.13267 3.2693396 -2.7351034 -2.4500846 14.993207 -330.13267 0 1450500 -330.13269 -330.13269 -0.14496682 0.59304621 -1.4961311 0.46818449 -330.13269 0 1450600 -330.13269 -330.13269 -0.043415983 0.065282135 -0.027633102 -0.16789698 -330.13269 0 1450700 -330.13269 -330.13269 -0.076097682 -0.13688625 0.034187283 -0.12559408 -330.13269 0 1450800 -330.13269 -330.13269 0.00022440449 0.00018236228 0.00078574736 -0.00029489617 -330.13269 0 1450863 -330.13269 -330.13269 7.9685165e-07 1.6735591e-05 -2.6035592e-05 1.1690556e-05 -330.13269 0 Loop time of 0.458847 on 1 procs for 545 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 = -330.131138794 -330.132689129 -330.132689129 Force two-norm initial, final = 0.595621 4.89667e-08 Force max component initial, final = 0.55819 3.2278e-08 Final line search alpha, max atom move = 1 3.2278e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37581 | 0.37581 | 0.37581 | 0.0 | 81.90 Neigh | 0.025326 | 0.025326 | 0.025326 | 0.0 | 5.52 Comm | 0.01434 | 0.01434 | 0.01434 | 0.0 | 3.13 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.04272 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450863 -330.17384 -330.17384 -207.25902 64.395629 -127.18638 -558.98631 -330.17384 0 1450900 -330.17611 -330.17611 15.45469 38.249004 -2.1247326 10.239799 -330.17611 0 1451000 -330.17623 -330.17623 -1.5792417 -1.8398627 -3.0762465 0.17838415 -330.17623 0 1451100 -330.17624 -330.17624 -0.15232228 -0.31614988 -0.13190297 -0.0089139828 -330.17624 0 1451200 -330.17624 -330.17624 -0.11193359 -0.25969433 0.2126576 -0.28876406 -330.17624 0 1451300 -330.17624 -330.17624 1.665585e-05 1.8803624e-05 3.1226242e-05 -6.2315435e-08 -330.17624 0 1451400 -330.17624 -330.17624 5.2604122e-07 6.6903359e-06 4.9383346e-06 -1.0050547e-05 -330.17624 0 1451500 -330.17624 -330.17624 -1.45024e-08 -2.075603e-08 -1.0983221e-08 -1.1767949e-08 -330.17624 0 1451550 -330.17624 -330.17624 2.0432348e-09 1.888441e-08 -2.5480375e-09 -1.0206669e-08 -330.17624 0 Loop time of 0.605799 on 1 procs for 687 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 = -330.17384187 -330.176238001 -330.176238001 Force two-norm initial, final = 0.741196 3.52703e-11 Force max component initial, final = 0.693001 2.34046e-11 Final line search alpha, max atom move = 1 2.34046e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48281 | 0.48281 | 0.48281 | 0.0 | 79.70 Neigh | 0.046715 | 0.046715 | 0.046715 | 0.0 | 7.71 Comm | 0.019806 | 0.019806 | 0.019806 | 0.0 | 3.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.12 Other | | 0.05561 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451550 -330.22275 -330.22275 -231.31246 96.100069 -147.15045 -642.88702 -330.22275 0 1451600 -330.22583 -330.22583 -32.419126 -9.8289317 -32.158348 -55.270098 -330.22583 0 1451700 -330.22596 -330.22596 -0.28970752 -0.28635827 -1.4884041 0.90563979 -330.22596 0 1451800 -330.22596 -330.22596 0.46852974 -0.61397347 0.5738924 1.4456703 -330.22596 0 1451900 -330.22596 -330.22596 0.028120632 -0.030794888 0.18302189 -0.067865108 -330.22596 0 1452000 -330.22596 -330.22596 -0.034290528 -0.11204575 0.10515817 -0.095984004 -330.22596 0 1452100 -330.22596 -330.22596 -0.001046581 0.0059711296 0.011797566 -0.020908439 -330.22596 0 1452149 -330.22596 -330.22596 0.00077975558 0.00020848153 0.00081087625 0.001319909 -330.22596 0 Loop time of 0.498605 on 1 procs for 599 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222751091 -330.225963872 -330.225963872 Force two-norm initial, final = 0.855323 2.09619e-06 Force max component initial, final = 0.796878 1.63631e-06 Final line search alpha, max atom move = 1 1.63631e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40939 | 0.40939 | 0.40939 | 0.0 | 82.11 Neigh | 0.026483 | 0.026483 | 0.026483 | 0.0 | 5.31 Comm | 0.015798 | 0.015798 | 0.015798 | 0.0 | 3.17 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.12 Other | | 0.04624 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 62 Dangerous builds = 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 : 1452149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452149 -330.27434 -330.27434 -245.27734 115.87458 -163.80005 -687.90655 -330.27434 0 1452200 -330.27801 -330.27801 -8.5707183 -4.0331084 0.83555466 -22.514601 -330.27801 0 1452300 -330.27812 -330.27812 -0.78836311 2.5342248 -1.2252806 -3.6740335 -330.27812 0 1452400 -330.27812 -330.27812 2.6004731 1.824068 2.1662804 3.8110708 -330.27812 0 1452500 -330.27813 -330.27813 -0.29435869 -0.53338802 -0.17713092 -0.17255713 -330.27813 0 1452600 -330.27813 -330.27813 0.018247777 0.014432344 0.021408253 0.018902734 -330.27813 0 1452700 -330.27813 -330.27813 0.0029003251 0.0032949629 0.0073956158 -0.0019896032 -330.27813 0 1452800 -330.27813 -330.27813 0.0010870799 -0.0015309847 0.004133706 0.0006585183 -330.27813 0 1452876 -330.27813 -330.27813 9.8638025e-05 0.0036898136 -0.0035797323 0.00018583271 -330.27813 0 Loop time of 0.642242 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27433801 -330.278125213 -330.278125213 Force two-norm initial, final = 0.919103 6.48086e-06 Force max component initial, final = 0.852517 4.57066e-06 Final line search alpha, max atom move = 1 4.57066e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51433 | 0.51433 | 0.51433 | 0.0 | 80.08 Neigh | 0.045967 | 0.045967 | 0.045967 | 0.0 | 7.16 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 3.24 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.12 Other | | 0.06021 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452876 -330.32366 -330.32366 -242.92977 121.9016 -175.13126 -675.55965 -330.32366 0 1452900 -330.32719 -330.32719 15.616813 47.952899 -9.7629193 8.6604593 -330.32719 0 1453000 -330.32749 -330.32749 -0.24823666 6.6026786 -7.2410969 -0.10629167 -330.32749 0 1453100 -330.3275 -330.3275 -0.53322898 -0.83525983 -1.2936894 0.52926227 -330.3275 0 1453200 -330.3275 -330.3275 -0.54543675 0.25678477 -1.0445094 -0.84858563 -330.3275 0 1453300 -330.3275 -330.3275 -0.017740352 0.010432501 0.029233156 -0.092886714 -330.3275 0 1453400 -330.3275 -330.3275 -0.0029430642 -0.0029342067 -0.0022629639 -0.0036320221 -330.3275 0 1453500 -330.3275 -330.3275 -0.00019188009 -7.7036655e-05 3.6819354e-05 -0.00053542298 -330.3275 0 1453600 -330.3275 -330.3275 -4.4894275e-07 -1.4186223e-06 -1.3755157e-06 1.4473098e-06 -330.3275 0 1453677 -330.3275 -330.3275 -2.4464956e-09 -5.7143762e-09 -3.1695849e-09 1.5444741e-09 -330.3275 0 Loop time of 0.718488 on 1 procs for 801 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323661873 -330.327503106 -330.327503106 Force two-norm initial, final = 0.908748 1.77855e-11 Force max component initial, final = 0.837047 7.07684e-12 Final line search alpha, max atom move = 1 7.07684e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58118 | 0.58118 | 0.58118 | 0.0 | 80.89 Neigh | 0.047645 | 0.047645 | 0.047645 | 0.0 | 6.63 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 3.11 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.06636 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453677 -330.36408 -330.36408 -214.7519 118.17582 -175.9543 -586.47721 -330.36408 0 1453700 -330.36687 -330.36687 -9.0609736 49.215957 14.443527 -90.842405 -330.36687 0 1453800 -330.36721 -330.36721 0.80272876 -3.4873041 7.7045184 -1.8090281 -330.36721 0 1453900 -330.36721 -330.36721 0.7900722 0.58767388 0.29807713 1.4844656 -330.36721 0 1454000 -330.36721 -330.36721 0.1149104 0.17205428 0.45014327 -0.27746635 -330.36721 0 1454100 -330.36721 -330.36721 -0.0035172316 -0.0035529074 -0.0047809728 -0.0022178146 -330.36721 0 1454200 -330.36721 -330.36721 -8.8882254e-06 9.630764e-05 -4.1836829e-05 -8.1135488e-05 -330.36721 0 1454300 -330.36721 -330.36721 -2.3062022e-07 1.6203192e-06 -2.527683e-07 -2.0594116e-06 -330.36721 0 1454395 -330.36721 -330.36721 -3.706796e-10 -2.0269543e-09 1.6924059e-10 7.4567486e-10 -330.36721 0 Loop time of 0.615571 on 1 procs for 718 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 = -330.364078617 -330.367214402 -330.367214402 Force two-norm initial, final = 0.800079 5.03098e-12 Force max component initial, final = 0.726526 2.50975e-12 Final line search alpha, max atom move = 1 2.50975e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50479 | 0.50479 | 0.50479 | 0.0 | 82.00 Neigh | 0.03266 | 0.03266 | 0.03266 | 0.0 | 5.31 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 3.13 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.13 Other | | 0.05798 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454395 -330.38765 -330.38765 -147.46877 111.31581 -158.59603 -395.12611 -330.38765 0 1454400 -330.3885 -330.3885 -53.427235 -271.23631 417.13462 -306.18002 -330.3885 0 1454500 -330.3893 -330.3893 -5.2054704 -11.823403 -3.9558029 0.16279521 -330.3893 0 1454600 -330.38931 -330.38931 0.40868313 0.21872433 -0.072892555 1.0802176 -330.38931 0 1454700 -330.38931 -330.38931 0.12051638 0.022258458 0.21059862 0.12869205 -330.38931 0 1454800 -330.38931 -330.38931 -0.027986888 -0.061737432 0.077501631 -0.099724864 -330.38931 0 1454900 -330.38931 -330.38931 -0.00091190939 -0.023133848 -0.025006537 0.045404657 -330.38931 0 1454943 -330.38931 -330.38931 0.019234128 0.026684592 0.01143927 0.019578521 -330.38931 0 Loop time of 0.467883 on 1 procs for 548 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387652583 -330.389310674 -330.389310674 Force two-norm initial, final = 0.564311 4.34284e-05 Force max component initial, final = 0.489393 3.30372e-05 Final line search alpha, max atom move = 1 3.30372e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38134 | 0.38134 | 0.38134 | 0.0 | 81.50 Neigh | 0.028427 | 0.028427 | 0.028427 | 0.0 | 6.08 Comm | 0.014751 | 0.014751 | 0.014751 | 0.0 | 3.15 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.12 Other | | 0.04272 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454943 -330.38702 -330.38702 -16.683041 120.02634 -114.88451 -55.190961 -330.38702 0 1455000 -330.38725 -330.38725 15.121234 20.755676 -5.4626402 30.070667 -330.38725 0 1455100 -330.38727 -330.38727 -1.0258178 1.6514567 -3.9891072 -0.73980289 -330.38727 0 1455200 -330.38727 -330.38727 -0.29236252 -0.075651807 -0.81303621 0.011600455 -330.38727 0 1455300 -330.38727 -330.38727 0.0052517667 0.0024146305 0.0097611565 0.0035795131 -330.38727 0 1455400 -330.38727 -330.38727 -3.1944806e-07 4.255489e-08 3.028897e-06 -4.029796e-06 -330.38727 0 1455500 -330.38727 -330.38727 -9.5993362e-08 1.3448797e-08 -1.50317e-07 -1.5111188e-07 -330.38727 0 1455546 -330.38727 -330.38727 -8.3381397e-10 -6.7902384e-09 -5.5630717e-09 9.8518682e-09 -330.38727 0 Loop time of 0.4928 on 1 procs for 603 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 = -330.38701942 -330.387268034 -330.387268034 Force two-norm initial, final = 0.223059 2.08055e-11 Force max component initial, final = 0.148642 1.2201e-11 Final line search alpha, max atom move = 1 1.2201e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41677 | 0.41677 | 0.41677 | 0.0 | 84.57 Neigh | 0.013001 | 0.013001 | 0.013001 | 0.0 | 2.64 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.12 Other | | 0.04719 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 38 Dangerous builds = 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 : 1455546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455546 -330.35659 -330.35659 219.28383 185.32633 -52.150128 524.6753 -330.35659 0 1455600 -330.35888 -330.35888 2.9844388 3.5617837 5.0117243 0.37980835 -330.35888 0 1455700 -330.35892 -330.35892 0.22328092 -0.85827959 3.8735298 -2.3454075 -330.35892 0 1455800 -330.35892 -330.35892 -0.33886421 -0.59844222 -0.30643619 -0.11171421 -330.35892 0 1455900 -330.35892 -330.35892 -0.25261879 -0.26752277 -0.25038635 -0.23994726 -330.35892 0 1456000 -330.35892 -330.35892 0.038933407 -0.011828201 0.20850309 -0.079874666 -330.35892 0 1456100 -330.35892 -330.35892 -0.073702027 -0.10241555 -0.093134123 -0.025556409 -330.35892 0 1456200 -330.35892 -330.35892 0.021466546 0.0068332468 0.024233034 0.033333358 -330.35892 0 1456300 -330.35892 -330.35892 -7.4384535e-05 -0.00024464453 -0.00078578739 0.00080727832 -330.35892 0 1456366 -330.35892 -330.35892 -2.2146606e-05 -0.00015871922 -0.00046028736 0.00055256676 -330.35892 0 Loop time of 0.69041 on 1 procs for 820 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356586063 -330.358922725 -330.358922725 Force two-norm initial, final = 0.718102 1.07299e-06 Force max component initial, final = 0.649751 6.84216e-07 Final line search alpha, max atom move = 1 6.84216e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58128 | 0.58128 | 0.58128 | 0.0 | 84.19 Neigh | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.89 Comm | 0.020944 | 0.020944 | 0.020944 | 0.0 | 3.03 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.13 Other | | 0.06724 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456366 -330.30018 -330.30018 376.23444 184.23266 -3.2098017 947.68046 -330.30018 0 1456400 -330.30637 -330.30637 25.238237 38.436836 12.208497 25.069379 -330.30637 0 1456500 -330.30664 -330.30664 -3.0520827 -4.9495517 1.6420837 -5.8487802 -330.30664 0 1456600 -330.30664 -330.30664 -0.91880758 -2.5806545 -1.0811412 0.90537298 -330.30664 0 1456700 -330.30664 -330.30664 -0.23964012 -0.24790198 -0.20520915 -0.26580924 -330.30664 0 1456800 -330.30664 -330.30664 -0.43717069 -0.82721053 -0.053658457 -0.43064309 -330.30664 0 1456900 -330.30664 -330.30664 -0.29680636 -0.52898755 -0.098430001 -0.26300154 -330.30664 0 1457000 -330.30664 -330.30664 -0.091465731 -0.15744518 -0.036553405 -0.080398612 -330.30664 0 1457100 -330.30664 -330.30664 0.020993643 0.01429952 0.042627405 0.0060540031 -330.30664 0 1457200 -330.30664 -330.30664 -0.0092707123 -0.0076692444 -0.011658949 -0.0084839431 -330.30664 0 1457300 -330.30664 -330.30664 -0.00043329852 1.1674783e-05 -0.00040383109 -0.00090773926 -330.30664 0 1457400 -330.30664 -330.30664 -0.00013774687 -8.1271529e-05 -6.0128594e-05 -0.00027184048 -330.30664 0 1457500 -330.30664 -330.30664 -1.5832928e-08 -1.0143797e-08 -1.7084098e-08 -2.027089e-08 -330.30664 0 1457510 -330.30664 -330.30664 1.325887e-08 4.0195086e-08 1.4862858e-08 -1.5281333e-08 -330.30664 0 Loop time of 0.934921 on 1 procs for 1144 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 = -330.300180666 -330.306644831 -330.306644831 Force two-norm initial, final = 1.24179 6.28035e-11 Force max component initial, final = 1.1738 4.98038e-11 Final line search alpha, max atom move = 1 4.98038e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7915 | 0.7915 | 0.7915 | 0.0 | 84.66 Neigh | 0.025293 | 0.025293 | 0.025293 | 0.0 | 2.71 Comm | 0.028078 | 0.028078 | 0.028078 | 0.0 | 3.00 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.12 Other | | 0.08867 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457510 -330.22807 -330.22807 433.66452 120.42059 27.458638 1153.1143 -330.22807 0 1457600 -330.23706 -330.23706 1.545786 -0.43083883 3.3632214 1.7049754 -330.23706 0 1457700 -330.23713 -330.23713 -0.17645294 0.17054133 -0.41519817 -0.28470198 -330.23713 0 1457800 -330.23713 -330.23713 0.01531933 -0.048902108 0.23531797 -0.14045787 -330.23713 0 1457900 -330.23713 -330.23713 0.0049566122 0.0049669099 0.0040782475 0.0058246793 -330.23713 0 1458000 -330.23713 -330.23713 8.5043873e-07 5.2450783e-06 9.7201544e-07 -3.6657776e-06 -330.23713 0 1458100 -330.23713 -330.23713 -6.2062792e-07 -6.1413447e-07 -1.7132494e-07 -1.0764243e-06 -330.23713 0 1458118 -330.23713 -330.23713 -2.432382e-07 -3.7721337e-07 -1.6776194e-07 -1.8473928e-07 -330.23713 0 Loop time of 0.568197 on 1 procs for 608 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 = -330.228074231 -330.237129619 -330.237129619 Force two-norm initial, final = 1.49312 5.84173e-10 Force max component initial, final = 1.42863 4.67574e-10 Final line search alpha, max atom move = 1 4.67574e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4365 | 0.4365 | 0.4365 | 0.0 | 76.82 Neigh | 0.061396 | 0.061396 | 0.061396 | 0.0 | 10.81 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 3.21 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.12 Other | | 0.05127 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458118 -330.14783 -330.14783 441.18801 45.179289 42.3096 1236.0751 -330.14783 0 1458200 -330.15772 -330.15772 -1.4136616 -2.9757623 4.3418414 -5.6070638 -330.15772 0 1458300 -330.15786 -330.15786 0.3567048 -0.05063073 -0.13592688 1.256672 -330.15786 0 1458400 -330.15786 -330.15786 -0.12605246 -0.28426652 -0.21275667 0.11886582 -330.15786 0 1458500 -330.15786 -330.15786 -1.0044526 -1.3386163 -0.6891308 -0.98561069 -330.15786 0 1458600 -330.15786 -330.15786 0.016952575 0.026011707 0.020109775 0.0047362429 -330.15786 0 1458700 -330.15786 -330.15786 -0.0022174563 -0.0032261982 -0.0025885161 -0.00083765448 -330.15786 0 1458800 -330.15786 -330.15786 0.0006655039 -0.001088753 0.000633585 0.0024516797 -330.15786 0 1458900 -330.15786 -330.15786 -3.3588181e-08 -5.6179297e-07 -6.4079187e-07 1.1018203e-06 -330.15786 0 1458932 -330.15786 -330.15786 8.8822039e-08 -4.9969569e-07 7.2887763e-07 3.7284173e-08 -330.15786 0 Loop time of 0.711302 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.147829518 -330.157859019 -330.157859019 Force two-norm initial, final = 1.59359 1.30345e-09 Force max component initial, final = 1.53188 9.03585e-10 Final line search alpha, max atom move = 1 9.03585e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58308 | 0.58308 | 0.58308 | 0.0 | 81.97 Neigh | 0.036912 | 0.036912 | 0.036912 | 0.0 | 5.19 Comm | 0.022479 | 0.022479 | 0.022479 | 0.0 | 3.16 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.13 Other | | 0.06775 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458932 -330.06553 -330.06553 426.61005 -13.035533 48.769854 1244.0958 -330.06553 0 1459000 -330.07521 -330.07521 -6.9828304 -15.526397 -16.216594 10.7945 -330.07521 0 1459100 -330.07537 -330.07537 -4.9930697 -8.367916 -4.4209066 -2.1903864 -330.07537 0 1459200 -330.07537 -330.07537 1.2937779 1.503108 1.0149481 1.3632775 -330.07537 0 1459300 -330.07537 -330.07537 -0.021390322 -0.021086555 -0.012666511 -0.030417899 -330.07537 0 1459400 -330.07537 -330.07537 -0.67825079 -0.50694415 -0.97758249 -0.55022573 -330.07537 0 1459500 -330.07537 -330.07537 -0.056905984 0.12693941 -0.32415017 0.026492811 -330.07537 0 1459600 -330.07537 -330.07537 -0.040411728 -0.08198203 -0.1074905 0.068237343 -330.07537 0 1459700 -330.07537 -330.07537 -9.7082506e-05 -0.0010690873 0.00033796305 0.00043987672 -330.07537 0 1459800 -330.07537 -330.07537 0.00045832522 0.00038559555 0.00047697019 0.00051240992 -330.07537 0 1459817 -330.07537 -330.07537 -4.0087088e-05 -4.6142731e-05 -3.9207025e-05 -3.4911508e-05 -330.07537 0 Loop time of 0.93548 on 1 procs for 885 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 = -330.065532168 -330.075371403 -330.075371403 Force two-norm initial, final = 1.60231 8.71445e-08 Force max component initial, final = 1.54231 5.72359e-08 Final line search alpha, max atom move = 1 5.72359e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71576 | 0.71576 | 0.71576 | 0.0 | 76.51 Neigh | 0.065701 | 0.065701 | 0.065701 | 0.0 | 7.02 Comm | 0.040161 | 0.040161 | 0.040161 | 0.0 | 4.29 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.10 Other | | 0.1128 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459817 -329.98619 -329.98619 404.17172 -41.587544 52.590925 1201.5118 -329.98619 0 1459900 -329.99504 -329.99504 4.0476536 3.3855664 4.5367344 4.2206599 -329.99504 0 1460000 -329.9951 -329.9951 -0.17350322 0.79175998 -0.70584929 -0.60642036 -329.9951 0 1460100 -329.9951 -329.9951 -1.2438852 -2.6154368 -0.39753387 -0.71868501 -329.9951 0 1460200 -329.9951 -329.9951 -0.16664406 -0.30105515 -0.16838649 -0.030490531 -329.9951 0 1460231 -329.9951 -329.9951 0.009100534 -0.048022368 0.027270694 0.048053276 -329.9951 0 Loop time of 0.376271 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986193577 -329.995100089 -329.995100089 Force two-norm initial, final = 1.54718 0.000101066 Force max component initial, final = 1.48998 5.95847e-05 Final line search alpha, max atom move = 1 5.95847e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29859 | 0.29859 | 0.29859 | 0.0 | 79.35 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 8.04 Comm | 0.01212 | 0.01212 | 0.01212 | 0.0 | 3.22 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.03478 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460231 -329.91376 -329.91376 375.05571 -46.646965 54.136559 1117.6775 -329.91376 0 1460300 -329.92116 -329.92116 -6.8062315 -27.446129 13.823123 -6.7956888 -329.92116 0 1460400 -329.92127 -329.92127 -1.0769052 2.4687179 -4.3450293 -1.3544043 -329.92127 0 1460500 -329.92127 -329.92127 -0.56119321 -0.58586124 0.48082519 -1.5785436 -329.92127 0 1460600 -329.92127 -329.92127 -0.022426544 -0.095607036 -0.034955861 0.063283264 -329.92127 0 1460700 -329.92127 -329.92127 -0.064716868 -0.083195392 0.18544894 -0.29640415 -329.92127 0 1460800 -329.92127 -329.92127 0.024792941 0.040357759 0.03002433 0.0039967351 -329.92127 0 1460900 -329.92127 -329.92127 0.060391355 0.043762108 0.067665508 0.069746449 -329.92127 0 1461000 -329.92127 -329.92127 0.00077348307 0.0011721946 0.00022918261 0.000919072 -329.92127 0 1461100 -329.92127 -329.92127 4.1309109e-07 -7.6843556e-08 9.5614209e-07 3.5997474e-07 -329.92127 0 1461196 -329.92127 -329.92127 1.1606236e-08 3.3308611e-08 3.8486578e-09 -2.3385612e-09 -329.92127 0 Loop time of 0.892361 on 1 procs for 965 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.913764769 -329.921271557 -329.921271557 Force two-norm initial, final = 1.43863 4.24718e-11 Force max component initial, final = 1.38646 4.13391e-11 Final line search alpha, max atom move = 1 4.13391e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74012 | 0.74012 | 0.74012 | 0.0 | 82.94 Neigh | 0.034232 | 0.034232 | 0.034232 | 0.0 | 3.84 Comm | 0.027712 | 0.027712 | 0.027712 | 0.0 | 3.11 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.13 Other | | 0.08895 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461196 -329.85068 -329.85068 332.39718 -48.800643 49.612386 996.37981 -329.85068 0 1461200 -329.85218 -329.85218 -292.09836 -584.64732 -754.93985 463.29209 -329.85218 0 1461300 -329.85651 -329.85651 -8.3245411 -15.908658 -0.8364918 -8.2284737 -329.85651 0 1461400 -329.85652 -329.85652 -0.42193023 0.32306708 -0.71417373 -0.87468404 -329.85652 0 1461500 -329.85652 -329.85652 -0.71453391 0.65004164 -1.1411336 -1.6525098 -329.85652 0 1461600 -329.85652 -329.85652 -0.052795448 -0.31201335 -0.21624741 0.36987442 -329.85652 0 1461700 -329.85652 -329.85652 0.00027292785 0.00010496496 -0.010081351 0.010795169 -329.85652 0 1461800 -329.85652 -329.85652 -0.00037374483 -0.00041193342 -9.1581427e-05 -0.00061771965 -329.85652 0 1461900 -329.85652 -329.85652 -8.6954139e-09 -4.9938731e-06 1.1982201e-05 -7.0144143e-06 -329.85652 0 1462000 -329.85652 -329.85652 -5.1048125e-09 -1.9803548e-08 5.3057317e-09 -8.1662141e-10 -329.85652 0 Loop time of 0.745949 on 1 procs for 804 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850681897 -329.856523822 -329.856523822 Force two-norm initial, final = 1.28205 2.65679e-11 Force max component initial, final = 1.23636 2.45839e-11 Final line search alpha, max atom move = 1 2.45839e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60962 | 0.60962 | 0.60962 | 0.0 | 81.72 Neigh | 0.037623 | 0.037623 | 0.037623 | 0.0 | 5.04 Comm | 0.024026 | 0.024026 | 0.024026 | 0.0 | 3.22 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.13 Other | | 0.07359 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462000 -329.79766 -329.79766 276.37498 -57.3 39.393931 847.03102 -329.79766 0 1462100 -329.80182 -329.80182 5.3633051 12.683187 -0.95656784 4.3632956 -329.80182 0 1462200 -329.80182 -329.80182 0.52471294 1.0696005 0.35363358 0.15090474 -329.80182 0 1462300 -329.80182 -329.80182 0.52228963 0.80562813 0.92521606 -0.16397531 -329.80182 0 1462400 -329.80182 -329.80182 -0.014575523 -0.068261592 -0.047418568 0.07195359 -329.80182 0 1462500 -329.80182 -329.80182 0.0508316 0.041934826 0.051000196 0.059559777 -329.80182 0 1462600 -329.80182 -329.80182 0.035057946 0.037733963 0.027295774 0.0401441 -329.80182 0 1462700 -329.80182 -329.80182 0.0035017876 0.0044574347 0.0028716047 0.0031763233 -329.80182 0 1462744 -329.80182 -329.80182 0.00026203348 0.0012266903 -0.0014440315 0.0010034416 -329.80182 0 Loop time of 0.68294 on 1 procs for 744 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797662676 -329.801821723 -329.801821723 Force two-norm initial, final = 1.09024 3.04696e-06 Force max component initial, final = 1.05133 1.79272e-06 Final line search alpha, max atom move = 1 1.79272e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55681 | 0.55681 | 0.55681 | 0.0 | 81.53 Neigh | 0.038033 | 0.038033 | 0.038033 | 0.0 | 5.57 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 3.13 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.06579 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462744 -329.75449 -329.75449 217.82308 -59.350575 28.504397 684.31541 -329.75449 0 1462800 -329.75712 -329.75712 33.108481 17.193485 31.69498 50.436977 -329.75712 0 1462900 -329.75718 -329.75718 -0.18684303 -0.88749314 0.27624528 0.050718771 -329.75718 0 1463000 -329.75718 -329.75718 0.042501895 0.042090273 0.13253237 -0.047116962 -329.75718 0 1463100 -329.75718 -329.75718 0.036192948 0.26002337 0.21297176 -0.36441629 -329.75718 0 1463200 -329.75718 -329.75718 0.0021622533 0.0018620424 0.0039847165 0.00064000099 -329.75718 0 1463266 -329.75718 -329.75718 0.014742543 0.0073850774 0.013107263 0.023735289 -329.75718 0 Loop time of 0.526803 on 1 procs for 522 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.754488136 -329.757182404 -329.757182404 Force two-norm initial, final = 0.881565 3.51727e-05 Force max component initial, final = 0.849569 2.94644e-05 Final line search alpha, max atom move = 1 2.94644e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42243 | 0.42243 | 0.42243 | 0.0 | 80.19 Neigh | 0.038247 | 0.038247 | 0.038247 | 0.0 | 7.26 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 3.15 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.11 Other | | 0.04882 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463266 -329.72104 -329.72104 166.06603 -41.444236 19.909586 519.73273 -329.72104 0 1463300 -329.72253 -329.72253 29.39494 53.810454 -5.0915874 39.465953 -329.72253 0 1463400 -329.72259 -329.72259 4.0613703 9.3382122 1.7015713 1.1443273 -329.72259 0 1463500 -329.72259 -329.72259 0.13819507 0.21279385 0.11710131 0.08469005 -329.72259 0 1463600 -329.72259 -329.72259 0.22610948 0.25560206 0.24213574 0.18059064 -329.72259 0 1463700 -329.72259 -329.72259 -0.0042796507 0.012641127 0.027861876 -0.053341955 -329.72259 0 1463800 -329.72259 -329.72259 -0.0047823503 -0.004774675 -0.0052867887 -0.0042855873 -329.72259 0 1463900 -329.72259 -329.72259 -3.1356506e-06 -0.0005492445 0.00016432238 0.00037551517 -329.72259 0 1464000 -329.72259 -329.72259 -1.1329868e-05 -9.9206042e-06 -9.835536e-06 -1.4233463e-05 -329.72259 0 1464083 -329.72259 -329.72259 -5.4236322e-08 -3.6399495e-08 -9.4888733e-08 -3.1420737e-08 -329.72259 0 Loop time of 0.761079 on 1 procs for 817 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72103653 -329.722593015 -329.722593015 Force two-norm initial, final = 0.669062 1.63024e-10 Force max component initial, final = 0.645361 1.17842e-10 Final line search alpha, max atom move = 1 1.17842e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63977 | 0.63977 | 0.63977 | 0.0 | 84.06 Neigh | 0.026895 | 0.026895 | 0.026895 | 0.0 | 3.53 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 2.96 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.12 Other | | 0.07083 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 1464083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464083 -329.69773 -329.69773 120.29255 -8.552481 13.172757 356.25738 -329.69773 0 1464100 -329.6984 -329.6984 74.300968 82.374122 82.986991 57.541792 -329.6984 0 1464200 -329.69847 -329.69847 -4.7331324 -10.65352 -6.9335153 3.3876385 -329.69847 0 1464300 -329.69847 -329.69847 -0.064375132 -0.01152051 -0.51364862 0.33204373 -329.69847 0 1464400 -329.69847 -329.69847 0.069488751 0.35470995 -0.042630131 -0.10361356 -329.69847 0 1464500 -329.69847 -329.69847 -0.00060801905 0.0005885142 -0.001208416 -0.0012041554 -329.69847 0 1464526 -329.69847 -329.69847 -0.0031900151 -0.0045963905 0.0020669859 -0.0070406407 -329.69847 0 Loop time of 0.441552 on 1 procs for 443 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.697727943 -329.698470382 -329.698470382 Force two-norm initial, final = 0.457503 1.1213e-05 Force max component initial, final = 0.442435 8.74348e-06 Final line search alpha, max atom move = 1 8.74348e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3505 | 0.3505 | 0.3505 | 0.0 | 79.38 Neigh | 0.025179 | 0.025179 | 0.025179 | 0.0 | 5.70 Comm | 0.013753 | 0.013753 | 0.013753 | 0.0 | 3.11 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.0515 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464526 -329.6853 -329.6853 69.470568 12.336365 6.8999579 189.17538 -329.6853 0 1464600 -329.68552 -329.68552 -1.3748184 -0.10205101 -2.961684 -1.0607202 -329.68552 0 1464700 -329.68552 -329.68552 -0.26876585 -0.020637314 -0.50129706 -0.28436318 -329.68552 0 1464800 -329.68552 -329.68552 -0.27407685 -0.4435148 -0.18952668 -0.18918908 -329.68552 0 1464900 -329.68552 -329.68552 0.10905695 0.1552621 0.20207428 -0.030165538 -329.68552 0 1465000 -329.68552 -329.68552 0.048524933 -0.0053140402 -0.08511879 0.23600763 -329.68552 0 1465100 -329.68552 -329.68552 0.12367201 0.2645989 0.073028117 0.033389027 -329.68552 0 1465200 -329.68552 -329.68552 0.073233807 -0.018805781 0.060593892 0.17791331 -329.68552 0 1465300 -329.68552 -329.68552 8.7976647e-05 0.00023498885 -0.00045002465 0.00047896574 -329.68552 0 1465400 -329.68552 -329.68552 -4.7941369e-05 -0.00021537737 -0.00024632685 0.00031788012 -329.68552 0 1465500 -329.68552 -329.68552 -5.5436481e-06 -7.4312842e-06 -3.4546789e-06 -5.7449813e-06 -329.68552 0 1465511 -329.68552 -329.68552 4.7010424e-07 1.5259192e-06 -3.8236981e-07 2.6676334e-07 -329.68552 0 Loop time of 0.86843 on 1 procs for 985 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 = -329.685299605 -329.685521639 -329.685521639 Force two-norm initial, final = 0.243745 2.19265e-09 Force max component initial, final = 0.234961 1.89534e-09 Final line search alpha, max atom move = 1 1.89534e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74054 | 0.74054 | 0.74054 | 0.0 | 85.27 Neigh | 0.011319 | 0.011319 | 0.011319 | 0.0 | 1.30 Comm | 0.026303 | 0.026303 | 0.026303 | 0.0 | 3.03 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.03 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.13 Other | | 0.08887 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1465511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465511 -329.68421 -329.68421 6.5263789 2.894466 0.37774417 16.306927 -329.68421 0 1465600 -329.68423 -329.68423 1.7965304 1.6680416 1.9622022 1.7593474 -329.68423 0 1465700 -329.68423 -329.68423 0.067154452 -0.0044448386 0.15611707 0.049791122 -329.68423 0 1465800 -329.68423 -329.68423 -0.2503321 -0.29997469 -0.33861934 -0.11240227 -329.68423 0 1465900 -329.68423 -329.68423 0.011534515 0.0090044687 0.012432175 0.013166899 -329.68423 0 1466000 -329.68423 -329.68423 -9.955048e-07 -9.0756763e-07 1.8825407e-07 -2.2672008e-06 -329.68423 0 1466100 -329.68423 -329.68423 3.2133288e-08 2.5926186e-08 3.1062409e-08 3.9411268e-08 -329.68423 0 1466101 -329.68423 -329.68423 -4.0502798e-08 5.9100183e-07 -2.2705019e-07 -4.8546004e-07 -329.68423 0 Loop time of 0.527537 on 1 procs for 590 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 = -329.68421381 -329.684229358 -329.684229358 Force two-norm initial, final = 0.0263454 1.01194e-09 Force max component initial, final = 0.0202549 7.34089e-10 Final line search alpha, max atom move = 1 7.34089e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44527 | 0.44527 | 0.44527 | 0.0 | 84.41 Neigh | 0.0098994 | 0.0098994 | 0.0098994 | 0.0 | 1.88 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 3.47 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.13 Other | | 0.05322 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1466101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466101 -329.69446 -329.69446 -56.407278 -11.335444 -5.7862157 -152.10018 -329.69446 0 1466200 -329.69461 -329.69461 1.507103 -0.44176393 2.4777971 2.4852758 -329.69461 0 1466300 -329.69461 -329.69461 0.99435095 0.730529 1.7805301 0.47199375 -329.69461 0 1466400 -329.69461 -329.69461 0.43571568 0.67531827 0.87038031 -0.23855155 -329.69461 0 1466500 -329.69461 -329.69461 -0.06499544 -0.15965872 -0.061450465 0.026122871 -329.69461 0 1466600 -329.69461 -329.69461 -0.012794195 -0.021169528 -0.00073917774 -0.016473881 -329.69461 0 1466700 -329.69461 -329.69461 -0.0013297145 -0.0015344007 -0.0014671497 -0.0009875931 -329.69461 0 1466800 -329.69461 -329.69461 -0.00037096286 -0.00047669476 -0.00037554848 -0.00026064534 -329.69461 0 1466900 -329.69461 -329.69461 2.6920719e-08 3.3887276e-08 1.6730714e-08 3.0144165e-08 -329.69461 0 1466975 -329.69461 -329.69461 1.5680818e-08 -1.2768534e-08 2.1225006e-08 3.8585981e-08 -329.69461 0 Loop time of 0.775701 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.694459753 -329.694613022 -329.694613022 Force two-norm initial, final = 0.196364 5.81141e-11 Force max component initial, final = 0.188926 4.79283e-11 Final line search alpha, max atom move = 1 4.79283e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66072 | 0.66072 | 0.66072 | 0.0 | 85.18 Neigh | 0.0093887 | 0.0093887 | 0.0093887 | 0.0 | 1.21 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 3.06 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.13 Other | | 0.0807 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 22 Dangerous builds = 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 : 1466975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466975 -329.71563 -329.71563 -104.90334 1.8053354 -10.900169 -305.61519 -329.71563 0 1467000 -329.71618 -329.71618 -10.772083 27.981327 -12.345158 -47.952417 -329.71618 0 1467100 -329.71622 -329.71622 1.2132992 -2.0817332 2.3629565 3.3586744 -329.71622 0 1467200 -329.71622 -329.71622 -0.34135397 -0.0034382637 -0.15963772 -0.86098593 -329.71622 0 1467300 -329.71622 -329.71622 -0.077615499 0.069997046 -0.058444819 -0.24439872 -329.71622 0 1467400 -329.71622 -329.71622 0.030881568 0.044363417 0.10814966 -0.059868377 -329.71622 0 1467500 -329.71622 -329.71622 0.0061684521 0.0061987147 0.0072151184 0.0050915234 -329.71622 0 1467522 -329.71622 -329.71622 -2.9922106e-06 7.8402138e-05 0.00010129848 -0.00018867725 -329.71622 0 Loop time of 0.508521 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.715633715 -329.716223445 -329.716223445 Force two-norm initial, final = 0.392677 4.98517e-07 Force max component initial, final = 0.379589 2.34352e-07 Final line search alpha, max atom move = 1 2.34352e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41402 | 0.41402 | 0.41402 | 0.0 | 81.42 Neigh | 0.026003 | 0.026003 | 0.026003 | 0.0 | 5.11 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 3.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.05155 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1467522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467522 -329.74706 -329.74706 -143.68412 32.163683 -15.526127 -447.68991 -329.74706 0 1467600 -329.74833 -329.74833 -5.289102 -8.1357614 -6.4475317 -1.2840128 -329.74833 0 1467700 -329.74834 -329.74834 0.84035674 -0.71711788 2.0183079 1.2198802 -329.74834 0 1467800 -329.74834 -329.74834 0.22959887 -0.00153259 0.14158416 0.54874505 -329.74834 0 1467900 -329.74834 -329.74834 0.08460269 0.014559911 0.093158385 0.14608977 -329.74834 0 1468000 -329.74834 -329.74834 0.040459123 0.051182068 0.038773052 0.031422249 -329.74834 0 1468100 -329.74834 -329.74834 -0.054961601 -0.028673525 -0.073906204 -0.062305073 -329.74834 0 1468200 -329.74834 -329.74834 0.020781745 0.020136768 0.037680427 0.0045280385 -329.74834 0 1468300 -329.74834 -329.74834 0.00013177508 4.6738153e-05 0.00033761934 1.0967744e-05 -329.74834 0 1468400 -329.74834 -329.74834 6.8998125e-08 1.0581252e-07 4.444528e-09 9.6737327e-08 -329.74834 0 1468466 -329.74834 -329.74834 -8.3132361e-10 -1.8979022e-09 -2.6685653e-10 -3.2921209e-10 -329.74834 0 Loop time of 0.860161 on 1 procs for 944 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 = -329.747057279 -329.748337749 -329.748337749 Force two-norm initial, final = 0.576355 4.67555e-12 Force max component initial, final = 0.556 2.35662e-12 Final line search alpha, max atom move = 1 2.35662e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71889 | 0.71889 | 0.71889 | 0.0 | 83.58 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.95 Comm | 0.02679 | 0.02679 | 0.02679 | 0.0 | 3.11 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.13 Other | | 0.08782 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468466 -329.78827 -329.78827 -186.22051 50.578856 -21.38428 -587.85609 -329.78827 0 1468500 -329.79042 -329.79042 -23.400393 -0.7563696 0.53720334 -69.982014 -329.79042 0 1468600 -329.79052 -329.79052 -1.0939899 -1.2667877 -1.1820034 -0.83317861 -329.79052 0 1468700 -329.79053 -329.79053 0.70957803 1.0238525 0.99432997 0.1105516 -329.79053 0 1468800 -329.79053 -329.79053 -0.3411108 -0.39960821 -0.18304912 -0.44067506 -329.79053 0 1468900 -329.79053 -329.79053 -0.01749805 0.15631206 -0.072101724 -0.13670448 -329.79053 0 1469000 -329.79053 -329.79053 2.5343047e-05 -0.00065661195 1.1540422e-05 0.00072110067 -329.79053 0 1469100 -329.79053 -329.79053 6.3212668e-05 4.9686624e-05 0.00084116467 -0.00070121329 -329.79053 0 1469200 -329.79053 -329.79053 -5.4133038e-08 -5.1812398e-06 4.572652e-06 4.4618867e-07 -329.79053 0 1469300 -329.79053 -329.79053 5.685305e-09 8.8498936e-09 -2.6699189e-10 8.4730132e-09 -329.79053 0 1469322 -329.79053 -329.79053 -7.798933e-09 -6.9748138e-09 -8.0449387e-09 -8.3770466e-09 -329.79053 0 Loop time of 0.8473 on 1 procs for 856 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788273451 -329.790526121 -329.790526121 Force two-norm initial, final = 0.757372 1.91473e-11 Force max component initial, final = 0.729981 1.04032e-11 Final line search alpha, max atom move = 1 1.04032e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69459 | 0.69459 | 0.69459 | 0.0 | 81.98 Neigh | 0.037549 | 0.037549 | 0.037549 | 0.0 | 4.43 Comm | 0.037155 | 0.037155 | 0.037155 | 0.0 | 4.39 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.12 Other | | 0.07685 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469322 -329.83943 -329.83943 -237.29929 46.869756 -29.860368 -728.90725 -329.83943 0 1469400 -329.84293 -329.84293 -29.779377 5.6653812 -56.225083 -38.778429 -329.84293 0 1469500 -329.84297 -329.84297 -3.2146329 -5.5172168 -1.3901087 -2.7365733 -329.84297 0 1469600 -329.84297 -329.84297 -0.68257661 -1.8253953 0.092414305 -0.31474882 -329.84297 0 1469700 -329.84297 -329.84297 -1.7058394 -1.5633623 -2.9941315 -0.56002436 -329.84297 0 1469800 -329.84297 -329.84297 0.034852476 0.0080734498 0.041932628 0.054551351 -329.84297 0 1469866 -329.84297 -329.84297 0.0091514022 0.0076491338 -0.0073717216 0.027176794 -329.84297 0 Loop time of 0.527835 on 1 procs for 544 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.839432162 -329.842974945 -329.842974945 Force two-norm initial, final = 0.937467 4.09865e-05 Force max component initial, final = 0.904978 3.3745e-05 Final line search alpha, max atom move = 1 3.3745e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41414 | 0.41414 | 0.41414 | 0.0 | 78.46 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 8.52 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 3.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.12 Other | | 0.05033 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469866 -329.90107 -329.90107 -289.81885 32.702728 -39.706985 -862.4523 -329.90107 0 1469900 -329.90593 -329.90593 11.057059 27.493143 -29.2144 34.892435 -329.90593 0 1470000 -329.90615 -329.90615 -3.3844792 -7.1337183 8.0793567 -11.099076 -329.90615 0 1470100 -329.90615 -329.90615 -0.41884192 0.043460713 -1.3130924 0.013105952 -329.90615 0 1470200 -329.90615 -329.90615 -1.0824497 -0.93781632 -0.49518274 -1.8143502 -329.90615 0 1470300 -329.90616 -329.90616 -0.10041526 0.02515168 -0.46351601 0.13711854 -329.90616 0 1470400 -329.90616 -329.90616 -0.14942964 -0.31953281 0.084141899 -0.21289802 -329.90616 0 1470500 -329.90616 -329.90616 -0.019974077 -0.058559173 0.024369987 -0.025733044 -329.90616 0 1470600 -329.90616 -329.90616 5.3465707e-05 0.0012370137 0.0018323936 -0.0029090102 -329.90616 0 1470700 -329.90616 -329.90616 -1.1882723e-05 0.00011912049 -0.00011069425 -4.4074408e-05 -329.90616 0 1470800 -329.90616 -329.90616 -1.578966e-06 2.4464023e-05 -2.3114486e-05 -6.086435e-06 -329.90616 0 1470900 -329.90616 -329.90616 -4.997764e-08 -3.6459736e-09 -5.6207644e-08 -9.0079301e-08 -329.90616 0 1470903 -329.90616 -329.90616 -1.3875532e-08 -1.3052412e-08 -1.5388691e-08 -1.3185493e-08 -329.90616 0 Loop time of 0.974571 on 1 procs for 1037 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901066978 -329.906155938 -329.906155938 Force two-norm initial, final = 1.10782 3.35888e-11 Force max component initial, final = 1.07054 1.90965e-11 Final line search alpha, max atom move = 1 1.90965e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8001 | 0.8001 | 0.8001 | 0.0 | 82.10 Neigh | 0.042384 | 0.042384 | 0.042384 | 0.0 | 4.35 Comm | 0.035025 | 0.035025 | 0.035025 | 0.0 | 3.59 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.13 Other | | 0.09556 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470903 -329.97316 -329.97316 -329.68314 26.471238 -46.189835 -969.33083 -329.97316 0 1471000 -329.97978 -329.97978 -42.532857 -4.8449095 -49.895858 -72.857805 -329.97978 0 1471100 -329.9798 -329.9798 -0.091842965 0.030914668 -0.43323172 0.12678816 -329.9798 0 1471200 -329.9798 -329.9798 0.37005831 0.12942121 0.20215742 0.77859631 -329.9798 0 1471300 -329.9798 -329.9798 -0.19735606 -0.10422763 -0.77792107 0.29008052 -329.9798 0 1471400 -329.9798 -329.9798 0.011066001 0.00069397714 0.004695086 0.027808941 -329.9798 0 1471436 -329.9798 -329.9798 -0.0027150343 -0.0031738477 -0.0028493825 -0.0021218727 -329.9798 0 Loop time of 0.498797 on 1 procs for 533 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 = -329.97315828 -329.979797951 -329.979797951 Force two-norm initial, final = 1.24514 6.7482e-06 Force max component initial, final = 1.20288 3.93668e-06 Final line search alpha, max atom move = 1 3.93668e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39309 | 0.39309 | 0.39309 | 0.0 | 78.81 Neigh | 0.040053 | 0.040053 | 0.040053 | 0.0 | 8.03 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 3.34 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.12 Other | | 0.0483 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471436 -330.05386 -330.05386 -349.22369 29.718917 -46.68037 -1030.7096 -330.05386 0 1471500 -330.06163 -330.06163 25.568626 42.787745 38.577996 -4.6598617 -330.06163 0 1471600 -330.06172 -330.06172 1.1659355 2.7644437 2.3181019 -1.5847392 -330.06172 0 1471700 -330.06172 -330.06172 0.27695593 -0.19908502 0.85876429 0.17118851 -330.06172 0 1471800 -330.06173 -330.06173 0.43845242 0.46036491 0.60279841 0.25219394 -330.06173 0 1471900 -330.06173 -330.06173 -0.012226174 0.03823369 -0.00079824283 -0.07411397 -330.06173 0 1472000 -330.06173 -330.06173 -0.0016593344 -0.022390935 0.0051331837 0.012279748 -330.06173 0 1472100 -330.06173 -330.06173 0.001092501 -0.00083109973 0.0014148015 0.0026938012 -330.06173 0 1472129 -330.06173 -330.06173 -0.00108267 -0.0015594578 -0.00094007984 -0.00074847244 -330.06173 0 Loop time of 0.644383 on 1 procs for 693 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 = -330.053864618 -330.061725178 -330.061725178 Force two-norm initial, final = 1.32532 2.69462e-06 Force max component initial, final = 1.27865 1.93357e-06 Final line search alpha, max atom move = 1 1.93357e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51901 | 0.51901 | 0.51901 | 0.0 | 80.54 Neigh | 0.040799 | 0.040799 | 0.040799 | 0.0 | 6.33 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 3.23 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.06 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.06259 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472129 -330.13912 -330.13912 -354.31478 22.51277 -44.006622 -1041.4505 -330.13912 0 1472200 -330.14753 -330.14753 -40.159056 -37.936453 -47.250429 -35.290286 -330.14753 0 1472300 -330.14764 -330.14764 -1.7937577 -7.2726843 -2.2183032 4.1097145 -330.14764 0 1472400 -330.14766 -330.14766 0.2119219 -0.32067455 0.13953587 0.81690438 -330.14766 0 1472500 -330.14766 -330.14766 -0.076967091 -0.029017941 -0.11422096 -0.087662371 -330.14766 0 1472600 -330.14766 -330.14766 -0.016517454 -0.0729829 -0.023894803 0.047325341 -330.14766 0 1472700 -330.14766 -330.14766 0.14473503 0.10404355 0.13805848 0.19210306 -330.14766 0 1472711 -330.14766 -330.14766 -0.0027110415 0.0069861046 -0.0064405593 -0.0086786698 -330.14766 0 Loop time of 0.582341 on 1 procs for 582 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 = -330.139119749 -330.147661339 -330.147661339 Force two-norm initial, final = 1.34104 2.85723e-05 Force max component initial, final = 1.29157 1.07654e-05 Final line search alpha, max atom move = 1 1.07654e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4558 | 0.4558 | 0.4558 | 0.0 | 78.27 Neigh | 0.04986 | 0.04986 | 0.04986 | 0.0 | 8.56 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 3.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05613 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472711 -330.2233 -330.2233 -350.05167 -8.3116219 -39.711319 -1002.1321 -330.2233 0 1472800 -330.23176 -330.23176 -7.3717175 -4.823411 -8.5563067 -8.7354349 -330.23176 0 1472900 -330.23183 -330.23183 -0.3551024 -1.8641962 -0.19751083 0.99639982 -330.23183 0 1473000 -330.23183 -330.23183 0.25156837 0.92745009 0.50204322 -0.6747882 -330.23183 0 1473100 -330.23183 -330.23183 -0.25398682 -0.4691322 0.074880048 -0.3677083 -330.23183 0 1473200 -330.23183 -330.23183 0.022183113 0.013729485 0.031494208 0.021325645 -330.23183 0 1473223 -330.23183 -330.23183 -0.047646628 -0.015925373 -0.079959056 -0.047055455 -330.23183 0 Loop time of 0.514753 on 1 procs for 512 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 = -330.223302525 -330.231830046 -330.231830046 Force two-norm initial, final = 1.29246 0.000120999 Force max component initial, final = 1.24243 9.91037e-05 Final line search alpha, max atom move = 1 9.91037e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40155 | 0.40155 | 0.40155 | 0.0 | 78.01 Neigh | 0.047243 | 0.047243 | 0.047243 | 0.0 | 9.18 Comm | 0.017078 | 0.017078 | 0.017078 | 0.0 | 3.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.12 Other | | 0.0482 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 101 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473223 -330.29982 -330.29982 -329.38488 -56.051643 -30.244873 -901.85813 -330.29982 0 1473300 -330.30728 -330.30728 18.314412 25.4335 -9.9696346 39.479369 -330.30728 0 1473400 -330.30736 -330.30736 0.62834689 0.19571677 2.456667 -0.76734312 -330.30736 0 1473500 -330.30736 -330.30736 0.93149797 1.2052148 0.5583169 1.0309622 -330.30736 0 1473600 -330.30736 -330.30736 -0.86585319 -0.17678382 -2.2445433 -0.17623246 -330.30736 0 1473700 -330.30736 -330.30736 -0.2876481 -0.43664924 -0.066463001 -0.35983205 -330.30736 0 1473800 -330.30736 -330.30736 -0.050467643 0.018304805 -0.18069391 0.010986176 -330.30736 0 1473900 -330.30736 -330.30736 -0.037073459 -0.059053388 -0.014316391 -0.037850598 -330.30736 0 1474000 -330.30736 -330.30736 4.1013812e-06 5.0140995e-07 -1.0941666e-05 2.27444e-05 -330.30736 0 1474100 -330.30736 -330.30736 5.7845025e-08 6.2669685e-08 4.9103015e-08 6.1762373e-08 -330.30736 0 1474112 -330.30736 -330.30736 1.9753388e-08 3.0201098e-08 1.3732883e-08 1.5326184e-08 -330.30736 0 Loop time of 0.87635 on 1 procs for 889 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.299820037 -330.307364817 -330.307364817 Force two-norm initial, final = 1.16684 5.49475e-11 Force max component initial, final = 1.11777 3.7413e-11 Final line search alpha, max atom move = 1 3.7413e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70694 | 0.70694 | 0.70694 | 0.0 | 80.67 Neigh | 0.051813 | 0.051813 | 0.051813 | 0.0 | 5.91 Comm | 0.026469 | 0.026469 | 0.026469 | 0.0 | 3.02 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.11 Other | | 0.08993 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474112 -330.36127 -330.36127 -272.48805 -98.579368 -7.8482889 -711.03648 -330.36127 0 1474200 -330.36647 -330.36647 49.473285 49.800542 81.654032 16.96528 -330.36647 0 1474300 -330.36656 -330.36656 2.0483895 3.6495142 2.378052 0.11760238 -330.36656 0 1474400 -330.36657 -330.36657 -0.1782907 -1.4919047 -0.1209166 1.0779492 -330.36657 0 1474500 -330.36657 -330.36657 0.046059335 0.32899504 0.053858795 -0.24467583 -330.36657 0 1474600 -330.36657 -330.36657 7.7324252e-05 -0.00070240694 -4.7814275e-05 0.00098219397 -330.36657 0 1474700 -330.36657 -330.36657 4.7069024e-05 1.8663636e-05 6.3009875e-05 5.9533561e-05 -330.36657 0 1474800 -330.36657 -330.36657 5.7251667e-07 8.9025798e-07 5.6523531e-07 2.6205672e-07 -330.36657 0 1474886 -330.36657 -330.36657 7.8876243e-09 2.9104084e-08 3.4620263e-08 -4.0061474e-08 -330.36657 0 Loop time of 0.73551 on 1 procs for 774 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361273533 -330.366565597 -330.366565597 Force two-norm initial, final = 0.927477 8.82787e-11 Force max component initial, final = 0.881015 4.96478e-11 Final line search alpha, max atom move = 1 4.96478e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58927 | 0.58927 | 0.58927 | 0.0 | 80.12 Neigh | 0.048143 | 0.048143 | 0.048143 | 0.0 | 6.55 Comm | 0.024177 | 0.024177 | 0.024177 | 0.0 | 3.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.13 Other | | 0.07285 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474886 -330.40042 -330.40042 -161.2152 -110.86071 31.5653 -404.35018 -330.40042 0 1474900 -330.40216 -330.40216 11.792634 -26.083196 29.013649 32.447448 -330.40216 0 1475000 -330.40245 -330.40245 4.4302139 -5.186174 12.413492 6.0633237 -330.40245 0 1475100 -330.40247 -330.40247 -0.9729814 -1.4949869 -0.42100438 -1.0029529 -330.40247 0 1475200 -330.40247 -330.40247 -1.2045454 -1.7884889 -0.29110776 -1.5340394 -330.40247 0 1475300 -330.40248 -330.40248 -0.069054864 -0.19387388 0.17569208 -0.18898279 -330.40248 0 1475400 -330.40248 -330.40248 -0.10126836 -0.066524552 -0.13114556 -0.10613496 -330.40248 0 1475500 -330.40248 -330.40248 -0.047497281 0.030604694 -0.054679495 -0.11841704 -330.40248 0 1475554 -330.40248 -330.40248 -0.038425633 -0.024091984 -0.028335184 -0.062849729 -330.40248 0 Loop time of 0.661576 on 1 procs for 668 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400416792 -330.402475429 -330.402475429 Force two-norm initial, final = 0.54388 0.000117584 Force max component initial, final = 0.500888 7.7864e-05 Final line search alpha, max atom move = 1 7.7864e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51174 | 0.51174 | 0.51174 | 0.0 | 77.35 Neigh | 0.061505 | 0.061505 | 0.061505 | 0.0 | 9.30 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 3.39 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.06491 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475554 -330.4124 -330.4124 4.1275706 -90.872326 91.586153 11.668884 -330.4124 0 1475600 -330.41259 -330.41259 1.4563074 -0.043800699 3.6631673 0.74955553 -330.41259 0 1475700 -330.4126 -330.4126 -0.49435553 -2.0443751 -0.0013564659 0.56266493 -330.4126 0 1475800 -330.4126 -330.4126 0.062984683 -0.11168793 1.0383947 -0.73775275 -330.4126 0 1475900 -330.4126 -330.4126 0.033958636 0.20937792 -0.18921076 0.081708754 -330.4126 0 1476000 -330.4126 -330.4126 -0.0011683904 0.023480379 -0.010258575 -0.016726975 -330.4126 0 1476100 -330.4126 -330.4126 -0.0072734291 0.0025565095 -0.011737025 -0.012639772 -330.4126 0 1476200 -330.4126 -330.4126 -0.00024306773 -0.00023612918 -0.00028518057 -0.00020789342 -330.4126 0 1476300 -330.4126 -330.4126 1.2065267e-08 4.4952877e-07 2.8989926e-07 -7.0323223e-07 -330.4126 0 1476368 -330.4126 -330.4126 -1.2711959e-08 -1.176917e-08 -1.0323752e-08 -1.6042953e-08 -330.4126 0 Loop time of 0.712576 on 1 procs for 814 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412404726 -330.412597201 -330.412597201 Force two-norm initial, final = 0.167997 3.43686e-11 Force max component initial, final = 0.113433 1.98698e-11 Final line search alpha, max atom move = 1 1.98698e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60323 | 0.60323 | 0.60323 | 0.0 | 84.66 Neigh | 0.013234 | 0.013234 | 0.013234 | 0.0 | 1.86 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 3.11 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.13 Other | | 0.0729 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 30 Dangerous builds = 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 : 1476368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476368 -330.39672 -330.39672 159.4812 -88.147154 156.76636 409.8244 -330.39672 0 1476400 -330.39809 -330.39809 -9.0198252 -13.604889 2.548045 -16.002632 -330.39809 0 1476500 -330.39815 -330.39815 4.5909655 8.4241463 2.6574787 2.6912714 -330.39815 0 1476600 -330.39815 -330.39815 0.8760554 0.34238155 1.0959653 1.1898193 -330.39815 0 1476700 -330.39815 -330.39815 -0.16954727 -0.35441739 0.26787137 -0.4220958 -330.39815 0 1476800 -330.39815 -330.39815 -0.073671633 -0.058743469 -0.064906873 -0.097364558 -330.39815 0 1476900 -330.39815 -330.39815 -0.024459119 0.0041156195 -0.048075145 -0.029417833 -330.39815 0 1477000 -330.39815 -330.39815 -0.029107336 0.0040907535 -0.06344365 -0.027969111 -330.39815 0 1477100 -330.39815 -330.39815 0.054061458 -0.00027440562 0.13099518 0.031463595 -330.39815 0 1477200 -330.39815 -330.39815 2.9679446e-05 0.00014188528 0.00049219554 -0.00054504248 -330.39815 0 1477300 -330.39815 -330.39815 -4.7628944e-07 -1.3463199e-07 -2.3135473e-06 1.019311e-06 -330.39815 0 1477400 -330.39815 -330.39815 3.4826245e-08 1.0221045e-07 6.7451508e-08 -6.5183219e-08 -330.39815 0 1477500 -330.39815 -330.39815 -3.6626528e-08 -4.7317334e-09 -2.966195e-08 -7.5485899e-08 -330.39815 0 1477596 -330.39815 -330.39815 1.4122543e-09 -1.0475669e-09 2.7953324e-09 2.4889973e-09 -330.39815 0 Loop time of 1.15154 on 1 procs for 1228 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396718439 -330.398151807 -330.398151807 Force two-norm initial, final = 0.574505 5.2473e-12 Force max component initial, final = 0.507586 3.46208e-12 Final line search alpha, max atom move = 1 3.46208e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97937 | 0.97937 | 0.97937 | 0.0 | 85.05 Neigh | 0.018649 | 0.018649 | 0.018649 | 0.0 | 1.62 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 3.02 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.13 Other | | 0.117 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 1477596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477596 -330.36096 -330.36096 232.49305 -113.79913 186.50629 624.772 -330.36096 0 1477600 -330.36161 -330.36161 -191.88683 -315.62081 -529.56995 269.53027 -330.36161 0 1477700 -330.36397 -330.36397 -22.245951 -47.040074 -5.0743061 -14.623472 -330.36397 0 1477800 -330.36399 -330.36399 0.41966847 0.14324105 0.75974381 0.35602056 -330.36399 0 1477900 -330.36399 -330.36399 -0.15447889 -0.061167888 -0.2100025 -0.19226629 -330.36399 0 1478000 -330.36399 -330.36399 0.082188954 0.042229245 0.10458115 0.099756464 -330.36399 0 1478100 -330.36399 -330.36399 0.0014296057 0.0027321479 0.0051935358 -0.0036368666 -330.36399 0 1478200 -330.36399 -330.36399 -0.0072199378 -0.0068325916 -0.0095498094 -0.0052774123 -330.36399 0 1478300 -330.36399 -330.36399 -6.9576739e-05 0.0025835746 -0.0050833927 0.0022910879 -330.36399 0 1478400 -330.36399 -330.36399 -3.9246232e-06 -5.2992698e-06 -5.6913561e-06 -7.8324366e-07 -330.36399 0 1478452 -330.36399 -330.36399 -8.9862041e-08 -9.4410977e-08 -8.3660843e-08 -9.1514303e-08 -330.36399 0 Loop time of 0.97143 on 1 procs for 856 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 = -330.360959713 -330.363993815 -330.363993815 Force two-norm initial, final = 0.851076 1.93675e-10 Force max component initial, final = 0.773897 1.16998e-10 Final line search alpha, max atom move = 1 1.16998e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76295 | 0.76295 | 0.76295 | 0.0 | 78.54 Neigh | 0.038 | 0.038 | 0.038 | 0.0 | 3.91 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.64 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.11 Other | | 0.1436 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478452 -330.31338 -330.31338 257.4486 -136.42605 190.98077 717.79108 -330.31338 0 1478500 -330.31711 -330.31711 3.8818672 5.1278508 4.0141332 2.5036177 -330.31711 0 1478600 -330.31721 -330.31721 -0.05892697 -0.36049709 -0.57438845 0.75810463 -330.31721 0 1478700 -330.31722 -330.31722 0.053779681 0.20699157 -0.022933503 -0.022719026 -330.31722 0 1478800 -330.31722 -330.31722 -0.00047800779 -0.0065317407 0.0034777734 0.0016199439 -330.31722 0 1478900 -330.31722 -330.31722 -0.00011442599 -0.00011562855 -0.00011242508 -0.00011522433 -330.31722 0 1479000 -330.31722 -330.31722 -2.9506912e-06 -2.4542322e-06 -3.424706e-06 -2.9731355e-06 -330.31722 0 1479041 -330.31722 -330.31722 -4.5961536e-10 -1.0746979e-08 -3.5152728e-08 4.4520861e-08 -330.31722 0 Loop time of 0.557347 on 1 procs for 589 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 = -330.313384973 -330.317215981 -330.317215981 Force two-norm initial, final = 0.971471 9.11355e-11 Force max component initial, final = 0.889258 5.51464e-11 Final line search alpha, max atom move = 1 5.51464e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44959 | 0.44959 | 0.44959 | 0.0 | 80.67 Neigh | 0.03039 | 0.03039 | 0.03039 | 0.0 | 5.45 Comm | 0.023601 | 0.023601 | 0.023601 | 0.0 | 4.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.11 Other | | 0.05301 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479041 -330.36182 -330.36182 -191.81995 -38.548199 2.7715729 -539.68322 -330.36182 0 1479100 -330.36429 -330.36429 -1.1189102 -0.068104494 -2.384398 -0.90422799 -330.36429 0 1479200 -330.36433 -330.36433 4.6388382 4.7449801 1.7326625 7.4388721 -330.36433 0 1479300 -330.36433 -330.36433 -0.011702487 0.065008308 0.050331152 -0.15044692 -330.36433 0 1479400 -330.36433 -330.36433 0.038683765 0.28063513 -0.52113915 0.35655531 -330.36433 0 1479500 -330.36433 -330.36433 0.0088661604 0.0055056529 0.028964208 -0.0078713802 -330.36433 0 1479600 -330.36433 -330.36433 8.3448388e-05 -4.2238183e-05 0.00012729734 0.000165286 -330.36433 0 1479649 -330.36433 -330.36433 -7.8055202e-05 -9.3202954e-05 -7.0478508e-05 -7.0484145e-05 -330.36433 0 Loop time of 0.561818 on 1 procs for 608 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361818524 -330.36432774 -330.36432774 Force two-norm initial, final = 0.698879 1.89034e-07 Force max component initial, final = 0.668718 1.15468e-07 Final line search alpha, max atom move = 1 1.15468e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46038 | 0.46038 | 0.46038 | 0.0 | 81.94 Neigh | 0.025759 | 0.025759 | 0.025759 | 0.0 | 4.58 Comm | 0.018115 | 0.018115 | 0.018115 | 0.0 | 3.22 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.12 Other | | 0.05675 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 1479649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479649 -330.31227 -330.31227 240.07919 -157.29973 202.25549 675.28181 -330.31227 0 1479700 -330.31563 -330.31563 -7.0482932 -10.952279 -7.0973565 -3.0952437 -330.31563 0 1479800 -330.31567 -330.31567 0.011556161 -0.77081375 1.5334413 -0.72795905 -330.31567 0 1479900 -330.31567 -330.31567 0.00074771497 0.12515857 0.027465135 -0.15038056 -330.31567 0 1480000 -330.31567 -330.31567 -0.003063375 -0.0025776046 -0.0038454943 -0.0027670262 -330.31567 0 1480100 -330.31567 -330.31567 -6.7281748e-06 -1.8862703e-05 -2.1031065e-05 1.9709243e-05 -330.31567 0 1480124 -330.31567 -330.31567 1.7470795e-07 1.688193e-07 1.5933113e-07 1.9597344e-07 -330.31567 0 Loop time of 0.414351 on 1 procs for 475 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312267479 -330.315673422 -330.315673422 Force two-norm initial, final = 0.928235 4.51865e-10 Force max component initial, final = 0.836617 2.42754e-10 Final line search alpha, max atom move = 1 2.42754e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34185 | 0.34185 | 0.34185 | 0.0 | 82.50 Neigh | 0.018451 | 0.018451 | 0.018451 | 0.0 | 4.45 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.13 Other | | 0.0403 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1480124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480124 -330.26203 -330.26203 228.81009 -145.124 181.34553 650.20873 -330.26203 0 1480200 -330.26506 -330.26506 -6.7856523 -8.197979 -9.4283971 -2.7305809 -330.26506 0 1480300 -330.2651 -330.2651 -0.15751264 0.0046543518 -0.24570618 -0.23148609 -330.2651 0 1480400 -330.2651 -330.2651 -0.028697216 -0.52834436 0.15403565 0.28821707 -330.2651 0 1480500 -330.2651 -330.2651 -0.49291978 -0.42718688 -0.61666218 -0.4349103 -330.2651 0 1480600 -330.2651 -330.2651 0.00058086309 -0.00014342775 0.00083971314 0.0010463039 -330.2651 0 1480700 -330.2651 -330.2651 -4.9946419e-05 4.7160059e-05 -1.1375382e-05 -0.00018562393 -330.2651 0 1480710 -330.2651 -330.2651 1.0230325e-07 -1.7520723e-06 -3.1510405e-06 5.2100225e-06 -330.2651 0 Loop time of 0.533418 on 1 procs for 586 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262028085 -330.265102901 -330.265102901 Force two-norm initial, final = 0.887463 3.25846e-08 Force max component initial, final = 0.805681 1.09077e-08 Final line search alpha, max atom move = 1 1.09077e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43109 | 0.43109 | 0.43109 | 0.0 | 80.82 Neigh | 0.032393 | 0.032393 | 0.032393 | 0.0 | 6.07 Comm | 0.017316 | 0.017316 | 0.017316 | 0.0 | 3.25 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.12 Other | | 0.05188 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480710 -330.21494 -330.21494 209.13303 -111.21797 155.42369 583.19336 -330.21494 0 1480800 -330.21736 -330.21736 -6.0934112 -15.019869 5.2724986 -8.5328636 -330.21736 0 1480900 -330.21737 -330.21737 -0.066558951 -0.53360232 -0.26022379 0.59414925 -330.21737 0 1481000 -330.21737 -330.21737 -0.6030997 -1.0741672 -1.1040537 0.36892176 -330.21737 0 1481100 -330.21737 -330.21737 -0.13096614 0.10831033 -0.16337638 -0.33783238 -330.21737 0 1481200 -330.21737 -330.21737 -0.0094405914 -0.017523031 -0.018961355 0.0081626122 -330.21737 0 1481300 -330.21737 -330.21737 -0.0021091504 -0.0021030493 -0.0023145525 -0.0019098495 -330.21737 0 1481332 -330.21737 -330.21737 -6.2671728e-05 0.00035616718 -0.00033487682 -0.00020930555 -330.21737 0 Loop time of 0.575604 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.214941755 -330.217374156 -330.217374156 Force two-norm initial, final = 0.789093 6.91359e-07 Force max component initial, final = 0.722753 4.41542e-07 Final line search alpha, max atom move = 1 4.41542e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46977 | 0.46977 | 0.46977 | 0.0 | 81.61 Neigh | 0.0299 | 0.0299 | 0.0299 | 0.0 | 5.19 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.13 Other | | 0.05658 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 68 Dangerous builds = 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 : 1481332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481332 -330.17448 -330.17448 182.59986 -64.364351 125.87178 486.29215 -330.17448 0 1481400 -330.17613 -330.17613 8.6033264 18.762978 -11.52749 18.574491 -330.17613 0 1481500 -330.17616 -330.17616 -1.5138117 3.5992598 -3.9264723 -4.2142225 -330.17616 0 1481600 -330.17616 -330.17616 -0.003386277 -0.011649165 0.31120119 -0.30971086 -330.17616 0 1481700 -330.17616 -330.17616 -0.0019255367 -0.010120548 -0.0093178515 0.01366179 -330.17616 0 1481800 -330.17616 -330.17616 -0.0029751672 -0.0033160837 -0.0026812731 -0.0029281449 -330.17616 0 1481900 -330.17616 -330.17616 -6.851965e-07 -6.4943817e-07 -7.5735434e-07 -6.4879699e-07 -330.17616 0 1482000 -330.17616 -330.17616 6.2954038e-09 3.4337116e-09 1.0563314e-08 4.889186e-09 -330.17616 0 1482001 -330.17616 -330.17616 -9.5654665e-09 -1.5033903e-08 -1.8262468e-09 -1.183625e-08 -330.17616 0 Loop time of 0.565174 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 = -330.174480771 -330.176160689 -330.176160689 Force two-norm initial, final = 0.65154 2.76406e-11 Force max component initial, final = 0.602752 1.86388e-11 Final line search alpha, max atom move = 1 1.86388e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46713 | 0.46713 | 0.46713 | 0.0 | 82.65 Neigh | 0.025326 | 0.025326 | 0.025326 | 0.0 | 4.48 Comm | 0.01771 | 0.01771 | 0.01771 | 0.0 | 3.13 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.0542 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 58 Dangerous builds = 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 : 1482001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482001 -330.14304 -330.14304 145.97803 -21.597846 92.179818 367.35211 -330.14304 0 1482100 -330.144 -330.144 -10.465023 -11.363998 -9.4478425 -10.583228 -330.144 0 1482200 -330.14401 -330.14401 0.084170308 0.39596744 0.0128722 -0.15632872 -330.14401 0 1482300 -330.14401 -330.14401 -0.014018264 -0.10099086 0.092790024 -0.033853954 -330.14401 0 1482400 -330.14401 -330.14401 0.00061694679 -0.0013384464 -0.0026641605 0.0058534472 -330.14401 0 1482500 -330.14401 -330.14401 2.4920133e-05 1.0185654e-05 4.6215167e-05 1.8359577e-05 -330.14401 0 1482514 -330.14401 -330.14401 9.082846e-06 8.7725074e-07 -3.4971627e-06 2.986845e-05 -330.14401 0 Loop time of 0.47927 on 1 procs for 513 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143043129 -330.14400603 -330.14400603 Force two-norm initial, final = 0.488378 8.28325e-08 Force max component initial, final = 0.455389 3.70251e-08 Final line search alpha, max atom move = 1 3.70251e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38756 | 0.38756 | 0.38756 | 0.0 | 80.86 Neigh | 0.029454 | 0.029454 | 0.029454 | 0.0 | 6.15 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.19 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04626 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 61 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 : 1482514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482514 -330.12208 -330.12208 97.903742 4.7233037 55.768904 233.21902 -330.12208 0 1482600 -330.12247 -330.12247 -2.0877548 -7.0941492 -1.6731311 2.5040159 -330.12247 0 1482700 -330.12247 -330.12247 0.53740722 0.5302506 0.11423925 0.96773181 -330.12247 0 1482800 -330.12247 -330.12247 0.42921727 0.12980755 0.60752339 0.55032088 -330.12247 0 1482900 -330.12247 -330.12247 0.090418191 -0.13880771 0.29193813 0.11812416 -330.12247 0 1483000 -330.12247 -330.12247 0.21641348 0.33135874 -0.048003283 0.36588498 -330.12247 0 1483100 -330.12247 -330.12247 0.020397412 0.034418376 0.013060807 0.013713053 -330.12247 0 1483200 -330.12247 -330.12247 0.00080174542 0.0009877465 0.0024503628 -0.0010328731 -330.12247 0 1483300 -330.12247 -330.12247 2.5356452e-06 2.4414033e-06 2.4857395e-06 2.6797928e-06 -330.12247 0 1483345 -330.12247 -330.12247 7.17763e-09 8.3505004e-08 -6.7607834e-09 -5.5211331e-08 -330.12247 0 Loop time of 0.704088 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122075949 -330.12247284 -330.12247284 Force two-norm initial, final = 0.309009 1.46541e-10 Force max component initial, final = 0.289143 1.03538e-10 Final line search alpha, max atom move = 1 1.03538e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59332 | 0.59332 | 0.59332 | 0.0 | 84.27 Neigh | 0.019003 | 0.019003 | 0.019003 | 0.0 | 2.70 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.10 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.12 Other | | 0.06891 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 1483345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483345 -330.11236 -330.11236 37.941145 5.8557338 18.890936 89.076763 -330.11236 0 1483400 -330.11243 -330.11243 -2.2976978 -0.73254111 -7.4484592 1.2879069 -330.11243 0 1483500 -330.11243 -330.11243 -1.6047572 -1.8767682 -1.4065078 -1.5309954 -330.11243 0 1483600 -330.11243 -330.11243 -0.00094738353 -0.0036326976 0.00011135186 0.00067919518 -330.11243 0 1483700 -330.11243 -330.11243 0.00026977808 0.00026636224 0.00027163895 0.00027133305 -330.11243 0 1483800 -330.11243 -330.11243 -2.8305454e-08 -3.9423602e-08 -2.1443036e-08 -2.4049723e-08 -330.11243 0 1483899 -330.11243 -330.11243 -6.6716428e-09 -1.5892738e-08 -1.9336309e-08 1.5214119e-08 -330.11243 0 Loop time of 0.519062 on 1 procs for 554 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112364007 -330.112431873 -330.112431873 Force two-norm initial, final = 0.118276 3.83114e-11 Force max component initial, final = 0.110445 2.39758e-11 Final line search alpha, max atom move = 1 2.39758e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43847 | 0.43847 | 0.43847 | 0.0 | 84.47 Neigh | 0.0048702 | 0.0048702 | 0.0048702 | 0.0 | 0.94 Comm | 0.014654 | 0.014654 | 0.014654 | 0.0 | 2.82 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.12 Other | | 0.06035 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 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 : 1483899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483899 -330.11416 -330.11416 -29.029281 -11.197066 -17.526303 -58.364474 -330.11416 0 1483900 -330.11416 -330.11416 11.668692 21.786462 17.989876 -4.7702602 -330.11416 0 1484000 -330.1142 -330.1142 0.022126663 0.03792787 -0.1620603 0.19051241 -330.1142 0 1484100 -330.1142 -330.1142 -0.03054107 0.026357742 -0.0016860026 -0.11629495 -330.1142 0 1484200 -330.1142 -330.1142 -0.014003953 -0.033912646 -0.037742851 0.029643638 -330.1142 0 1484270 -330.1142 -330.1142 -0.017190641 -0.018249018 -0.017207689 -0.016115214 -330.1142 0 Loop time of 0.287404 on 1 procs for 371 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114161313 -330.114199359 -330.114199359 Force two-norm initial, final = 0.0810923 3.8837e-05 Force max component initial, final = 0.0723677 2.26271e-05 Final line search alpha, max atom move = 1 2.26271e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24463 | 0.24463 | 0.24463 | 0.0 | 85.12 Neigh | 0.0045943 | 0.0045943 | 0.0045943 | 0.0 | 1.60 Comm | 0.0084524 | 0.0084524 | 0.0084524 | 0.0 | 2.94 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.12 Other | | 0.02933 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 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 : 1484270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484270 -330.12733 -330.12733 -89.316533 -16.264013 -52.877799 -198.80779 -330.12733 0 1484300 -330.12762 -330.12762 -0.12396788 -0.28745812 19.565858 -19.650304 -330.12762 0 1484400 -330.12764 -330.12764 3.8894015 4.1965569 -3.8872714 11.358919 -330.12764 0 1484500 -330.12764 -330.12764 0.022652202 0.020217268 -0.023088906 0.070828245 -330.12764 0 1484600 -330.12764 -330.12764 0.00048014587 -0.0089176751 0.0078165829 0.0025415298 -330.12764 0 1484700 -330.12764 -330.12764 -1.8113974e-06 -1.2231238e-05 3.4053893e-06 3.3916567e-06 -330.12764 0 Loop time of 0.327767 on 1 procs for 430 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.127327398 -330.127638108 -330.127638108 Force two-norm initial, final = 0.266055 1.65559e-08 Force max component initial, final = 0.246501 1.51644e-08 Final line search alpha, max atom move = 1 1.51644e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27584 | 0.27584 | 0.27584 | 0.0 | 84.16 Neigh | 0.011401 | 0.011401 | 0.011401 | 0.0 | 3.48 Comm | 0.0099919 | 0.0099919 | 0.0099919 | 0.0 | 3.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.13 Other | | 0.03003 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 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 : 1484700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484700 -330.15131 -330.15131 -137.13905 2.6176501 -86.650999 -327.38379 -330.15131 0 1484800 -330.15213 -330.15213 3.5777561 11.313131 3.8745014 -4.4543641 -330.15213 0 1484900 -330.15214 -330.15214 -5.3246727 -0.43833059 -6.9283 -8.6073875 -330.15214 0 1485000 -330.15214 -330.15214 -0.12828832 -0.45133159 -0.10239533 0.16886196 -330.15214 0 1485100 -330.15214 -330.15214 -0.00077375364 0.00082138215 0.0073535221 -0.010496165 -330.15214 0 1485200 -330.15214 -330.15214 -0.00060546268 -0.0006258685 -0.00034636576 -0.00084415377 -330.15214 0 1485300 -330.15214 -330.15214 -7.8783463e-08 -3.6798732e-07 -3.8923844e-07 5.2087537e-07 -330.15214 0 1485380 -330.15214 -330.15214 -6.0654871e-08 -1.4133579e-07 2.3332662e-08 -6.3961484e-08 -330.15214 0 Loop time of 0.518141 on 1 procs for 680 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 = -330.151311974 -330.152140739 -330.152140739 Force two-norm initial, final = 0.436024 1.95308e-10 Force max component initial, final = 0.405892 1.75203e-10 Final line search alpha, max atom move = 1 1.75203e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 83.41 Neigh | 0.02155 | 0.02155 | 0.02155 | 0.0 | 4.16 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 3.14 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.04734 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485380 -330.18504 -330.18504 -174.1675 37.601998 -117.35999 -442.7445 -330.18504 0 1485400 -330.18644 -330.18644 14.309874 15.776418 31.26509 -4.1118859 -330.18644 0 1485500 -330.18656 -330.18656 2.8308716 -0.75769084 1.9058467 7.3444588 -330.18656 0 1485600 -330.18656 -330.18656 0.343556 -0.093313225 0.68425401 0.43972721 -330.18656 0 1485700 -330.18656 -330.18656 0.62939363 1.4812395 0.33619473 0.070746654 -330.18656 0 1485800 -330.18656 -330.18656 -0.15710284 -0.12476258 -0.17986029 -0.16668564 -330.18656 0 1485900 -330.18656 -330.18656 0.0018502114 0.011194301 -0.0099135806 0.0042699136 -330.18656 0 1486000 -330.18656 -330.18656 -0.00016104598 -0.00044838954 0.0008883499 -0.0009230983 -330.18656 0 1486100 -330.18656 -330.18656 -3.3905581e-06 -2.8132451e-05 -2.8284349e-05 4.6245126e-05 -330.18656 0 1486200 -330.18656 -330.18656 -6.8435539e-09 -2.1252602e-08 -1.0018371e-08 1.0740312e-08 -330.18656 0 1486206 -330.18656 -330.18656 -5.4128496e-09 -4.5268226e-08 2.1431639e-08 7.5980385e-09 -330.18656 0 Loop time of 0.633594 on 1 procs for 826 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.185039863 -330.186560843 -330.186560843 Force two-norm initial, final = 0.590915 6.36105e-11 Force max component initial, final = 0.548853 5.61044e-11 Final line search alpha, max atom move = 1 5.61044e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53571 | 0.53571 | 0.53571 | 0.0 | 84.55 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 3.09 Comm | 0.019246 | 0.019246 | 0.019246 | 0.0 | 3.04 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.13 Other | | 0.05812 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 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 : 1486206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486206 -330.22668 -330.22668 -201.96635 78.708969 -143.73193 -540.87608 -330.22668 0 1486300 -330.22896 -330.22896 -3.0948479 -5.0399906 -3.4128684 -0.83168457 -330.22896 0 1486400 -330.22898 -330.22898 -0.78397993 0.24692381 -2.4263738 -0.17248985 -330.22898 0 1486500 -330.22898 -330.22898 0.10510339 -0.065878647 0.02478678 0.35640205 -330.22898 0 1486539 -330.22898 -330.22898 -0.037285749 -0.038652939 -0.025559057 -0.047645252 -330.22898 0 Loop time of 0.251358 on 1 procs for 333 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.226683846 -330.228976795 -330.228976795 Force two-norm initial, final = 0.725609 0.000132354 Force max component initial, final = 0.670407 5.9062e-05 Final line search alpha, max atom move = 1 5.9062e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20144 | 0.20144 | 0.20144 | 0.0 | 80.14 Neigh | 0.02046 | 0.02046 | 0.02046 | 0.0 | 8.14 Comm | 0.0080345 | 0.0080345 | 0.0080345 | 0.0 | 3.20 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.12 Other | | 0.02107 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 52 Dangerous builds = 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 : 1486539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486539 -330.27344 -330.27344 -222.63293 112.24722 -166.71281 -613.4332 -330.27344 0 1486600 -330.27638 -330.27638 14.579591 7.8160134 23.68276 12.239998 -330.27638 0 1486700 -330.27644 -330.27644 0.97998774 3.3747645 -0.79251208 0.35771083 -330.27644 0 1486800 -330.27645 -330.27645 -0.26696962 0.16907002 -0.63653669 -0.3334422 -330.27645 0 1486900 -330.27645 -330.27645 0.0071138638 0.030290216 -0.011902223 0.0029535981 -330.27645 0 1486994 -330.27645 -330.27645 -0.001058618 -0.00088433739 -0.0045307352 0.0022392186 -330.27645 0 Loop time of 0.377465 on 1 procs for 455 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 = -330.273439163 -330.276445458 -330.276445458 Force two-norm initial, final = 0.827762 1.33374e-05 Force max component initial, final = 0.760214 5.6142e-06 Final line search alpha, max atom move = 1 5.6142e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3011 | 0.3011 | 0.3011 | 0.0 | 79.77 Neigh | 0.030151 | 0.030151 | 0.030151 | 0.0 | 7.99 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 3.24 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.12 Other | | 0.03345 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486994 -330.32142 -330.32142 -233.30656 130.63768 -186.22507 -644.3323 -330.32142 0 1487000 -330.32395 -330.32395 301.83583 285.65172 318.19694 301.65882 -330.32395 0 1487100 -330.32481 -330.32481 -3.9206202 5.4716947 16.346296 -33.579851 -330.32481 0 1487200 -330.32485 -330.32485 -0.48247784 0.39705012 -3.3874292 1.5429456 -330.32485 0 1487300 -330.32485 -330.32485 0.4318621 0.29609068 0.89781281 0.1016828 -330.32485 0 1487400 -330.32485 -330.32485 -0.0035040018 0.017211327 -0.02305695 -0.0046663829 -330.32485 0 1487500 -330.32485 -330.32485 0.00052023128 0.0061285326 0.0013414718 -0.0059093105 -330.32485 0 1487600 -330.32485 -330.32485 0.00014742955 -0.0010515452 0.00064626703 0.00084756677 -330.32485 0 1487700 -330.32485 -330.32485 -8.2317541e-05 -8.2301462e-05 -8.2195851e-05 -8.2455311e-05 -330.32485 0 1487800 -330.32485 -330.32485 -2.0918312e-08 -5.0443993e-08 -4.2404723e-09 -8.0704692e-09 -330.32485 0 1487807 -330.32485 -330.32485 6.4529478e-09 6.1179229e-09 1.6383618e-10 1.3077084e-08 -330.32485 0 Loop time of 0.627583 on 1 procs for 813 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.321415917 -330.324846252 -330.324846252 Force two-norm initial, final = 0.875618 4.40533e-11 Force max component initial, final = 0.798361 1.62061e-11 Final line search alpha, max atom move = 1 1.62061e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51555 | 0.51555 | 0.51555 | 0.0 | 82.15 Neigh | 0.035259 | 0.035259 | 0.035259 | 0.0 | 5.62 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 3.13 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.0562 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487807 -330.36524 -330.36524 -224.99444 136.28956 -198.87763 -612.39526 -330.36524 0 1487900 -330.36848 -330.36848 5.3649259 4.8732154 5.1089357 6.1126266 -330.36848 0 1488000 -330.36852 -330.36852 -3.0579534 -3.203221 -3.1027251 -2.8679142 -330.36852 0 1488100 -330.36852 -330.36852 -0.24502937 -0.30107053 -0.51242927 0.078411691 -330.36852 0 1488200 -330.36852 -330.36852 -0.074830194 0.094893805 -0.27586775 -0.043516634 -330.36852 0 1488300 -330.36852 -330.36852 -0.0017854905 -0.0017206324 -0.0019215983 -0.0017142409 -330.36852 0 1488349 -330.36852 -330.36852 -0.00011288272 0.00053174234 -0.00056892584 -0.00030146466 -330.36852 0 Loop time of 0.48229 on 1 procs for 542 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36523617 -330.368520079 -330.368520079 Force two-norm initial, final = 0.843115 1.1538e-06 Force max component initial, final = 0.758644 7.04756e-07 Final line search alpha, max atom move = 1 7.04756e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39311 | 0.39311 | 0.39311 | 0.0 | 81.51 Neigh | 0.032873 | 0.032873 | 0.032873 | 0.0 | 6.82 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 3.00 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04125 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488349 -330.39777 -330.39777 -186.28497 134.1923 -198.31661 -494.7306 -330.39777 0 1488400 -330.40005 -330.40005 -11.343556 -7.348574 -39.327912 12.645817 -330.40005 0 1488500 -330.40014 -330.40014 -3.8352392 -1.5255454 -2.8616487 -7.1185234 -330.40014 0 1488600 -330.40014 -330.40014 -0.19997841 -0.19730988 -0.3111901 -0.091435261 -330.40014 0 1488700 -330.40014 -330.40014 0.13567213 0.063398391 0.24990333 0.093714684 -330.40014 0 1488800 -330.40014 -330.40014 -0.0012105666 -0.0026045259 -0.0008682847 -0.00015888929 -330.40014 0 1488900 -330.40014 -330.40014 3.9640538e-08 8.2589891e-07 2.394401e-06 -3.1013783e-06 -330.40014 0 1489000 -330.40014 -330.40014 -7.7117484e-08 2.1522921e-07 -4.5159772e-07 5.0160636e-09 -330.40014 0 1489085 -330.40014 -330.40014 1.7014916e-08 3.3237477e-08 1.0126148e-08 7.6811227e-09 -330.40014 0 Loop time of 0.5419 on 1 procs for 736 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 = -330.397772022 -330.400142261 -330.400142261 Force two-norm initial, final = 0.703631 4.60785e-11 Force max component initial, final = 0.612766 4.11476e-11 Final line search alpha, max atom move = 1 4.11476e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45179 | 0.45179 | 0.45179 | 0.0 | 83.37 Neigh | 0.02476 | 0.02476 | 0.02476 | 0.0 | 4.57 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 3.05 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.12 Other | | 0.04808 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 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 : 1489085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489085 -330.41092 -330.41092 -102.45664 131.14818 -175.57361 -262.9445 -330.41092 0 1489100 -330.41161 -330.41161 -29.266868 -56.34079 -28.175816 -3.2839965 -330.41161 0 1489200 -330.41179 -330.41179 0.64544738 0.56090718 -0.58701924 1.9624542 -330.41179 0 1489300 -330.41179 -330.41179 0.74136691 1.1047649 1.236915 -0.11757918 -330.41179 0 1489400 -330.41179 -330.41179 2.0044254 1.0943025 2.7573885 2.1615852 -330.41179 0 1489500 -330.41179 -330.41179 0.83898946 1.4152689 2.0809978 -0.97929839 -330.41179 0 1489600 -330.41179 -330.41179 -0.054547283 -0.11036094 0.01734281 -0.070623724 -330.41179 0 1489700 -330.41179 -330.41179 0.0045278199 -0.014607407 0.11899863 -0.090807766 -330.41179 0 1489800 -330.41179 -330.41179 6.9310784e-05 0.00071247847 -0.00071713665 0.00021259053 -330.41179 0 1489900 -330.41179 -330.41179 4.683042e-06 -9.1316724e-06 6.8094048e-06 1.6371393e-05 -330.41179 0 1489951 -330.41179 -330.41179 2.10619e-06 2.1761916e-05 1.7159008e-05 -3.2602354e-05 -330.41179 0 Loop time of 0.659655 on 1 procs for 866 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.410916265 -330.411791826 -330.411791826 Force two-norm initial, final = 0.4363 5.3665e-08 Force max component initial, final = 0.325627 4.03779e-08 Final line search alpha, max atom move = 1 4.03779e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55728 | 0.55728 | 0.55728 | 0.0 | 84.48 Neigh | 0.022671 | 0.022671 | 0.022671 | 0.0 | 3.44 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 2.99 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.13 Other | | 0.05894 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 58 Dangerous builds = 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 : 1489951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489951 -330.39771 -330.39771 65.119129 160.89096 -124.96978 159.43621 -330.39771 0 1490000 -330.39816 -330.39816 -3.5109091 -4.1145766 -4.8968393 -1.5213115 -330.39816 0 1490100 -330.39817 -330.39817 -0.40047109 0.18647422 -0.39973988 -0.98814762 -330.39817 0 1490200 -330.39818 -330.39818 -0.70979948 -0.65571074 -0.45011292 -1.0235748 -330.39818 0 1490300 -330.39818 -330.39818 -0.41706256 -0.32043338 -0.062829696 -0.86792459 -330.39818 0 1490400 -330.39818 -330.39818 0.083753596 0.17064108 -0.05353271 0.13415242 -330.39818 0 1490500 -330.39818 -330.39818 0.1413886 0.16487499 -0.014923783 0.27421458 -330.39818 0 1490600 -330.39818 -330.39818 -0.002633163 -0.041354936 0.0066541205 0.026801326 -330.39818 0 1490700 -330.39818 -330.39818 -0.0032383067 -0.035376918 -0.046716561 0.072378559 -330.39818 0 1490800 -330.39818 -330.39818 -0.00014038902 -0.0012544488 -0.0011771386 0.0020104204 -330.39818 0 1490900 -330.39818 -330.39818 -0.00020067263 -9.7653585e-05 -0.00027160679 -0.00023275753 -330.39818 0 1490959 -330.39818 -330.39818 2.0348513e-06 7.2124836e-06 3.2150281e-06 -4.3229578e-06 -330.39818 0 Loop time of 0.767982 on 1 procs for 1008 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397705347 -330.398175858 -330.398175858 Force two-norm initial, final = 0.329761 2.61099e-08 Force max component initial, final = 0.199226 8.93007e-09 Final line search alpha, max atom move = 1 8.93007e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65842 | 0.65842 | 0.65842 | 0.0 | 85.73 Neigh | 0.01594 | 0.01594 | 0.01594 | 0.0 | 2.08 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 2.89 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.13 Other | | 0.07021 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490959 -330.354 -330.354 298.82845 223.87715 -66.239145 738.84735 -330.354 0 1491000 -330.35806 -330.35806 -47.955248 -34.527253 -38.814138 -70.524352 -330.35806 0 1491100 -330.3582 -330.3582 0.11443827 -1.7635253 1.5206603 0.58617983 -330.3582 0 1491200 -330.35821 -330.35821 0.21023988 0.14492351 0.12488905 0.36090708 -330.35821 0 1491300 -330.35821 -330.35821 0.39337519 0.30688003 -0.02549883 0.89874437 -330.35821 0 1491400 -330.35821 -330.35821 0.010657651 0.020227564 0.035991264 -0.024245875 -330.35821 0 1491500 -330.35821 -330.35821 0.062178629 0.064137077 0.072173747 0.050225064 -330.35821 0 1491600 -330.35821 -330.35821 0.0049404217 0.014682019 -0.0058286096 0.0059678561 -330.35821 0 1491700 -330.35821 -330.35821 0.010639085 0.0071208631 0.0052166888 0.019579704 -330.35821 0 1491800 -330.35821 -330.35821 0.00011743431 8.875277e-05 0.00017351738 9.0032788e-05 -330.35821 0 1491900 -330.35821 -330.35821 2.8277653e-07 6.8216902e-07 4.7052621e-07 -3.0436565e-07 -330.35821 0 1492000 -330.35821 -330.35821 -1.8327147e-08 -3.2275977e-08 1.4497086e-08 -3.7202551e-08 -330.35821 0 1492011 -330.35821 -330.35821 -3.4131389e-10 1.9856993e-09 -4.6206504e-09 1.6110095e-09 -330.35821 0 Loop time of 0.836133 on 1 procs for 1052 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354002834 -330.358207087 -330.358207087 Force two-norm initial, final = 0.994624 1.75111e-11 Force max component initial, final = 0.91494 5.7242e-12 Final line search alpha, max atom move = 1 5.7242e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70336 | 0.70336 | 0.70336 | 0.0 | 84.12 Neigh | 0.03021 | 0.03021 | 0.03021 | 0.0 | 3.61 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 3.12 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.12 Other | | 0.07535 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492011 -330.28758 -330.28758 420.76045 199.01529 -18.138692 1081.4048 -330.28758 0 1492100 -330.29573 -330.29573 -18.881282 -13.073123 -18.581212 -24.98951 -330.29573 0 1492200 -330.29576 -330.29576 -1.0431081 -0.5107709 -2.6824606 0.063907252 -330.29576 0 1492300 -330.29577 -330.29577 -0.74115292 0.20610317 -0.47321292 -1.956349 -330.29577 0 1492400 -330.29577 -330.29577 0.33395468 0.34635061 0.36465678 0.29085663 -330.29577 0 1492500 -330.29577 -330.29577 -0.31165812 -0.2426724 -0.3011076 -0.39119436 -330.29577 0 1492600 -330.29577 -330.29577 -0.011161328 -0.0081056525 -0.0008578553 -0.024520475 -330.29577 0 1492700 -330.29577 -330.29577 -0.0024675645 -0.00048102416 -0.00026429678 -0.0066573725 -330.29577 0 1492800 -330.29577 -330.29577 -3.5759648e-05 1.1885338e-05 -7.8663549e-05 -4.0500732e-05 -330.29577 0 1492848 -330.29577 -330.29577 1.6950151e-06 1.8382301e-06 1.6061959e-06 1.6406194e-06 -330.29577 0 Loop time of 0.846044 on 1 procs for 837 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287577837 -330.29576569 -330.29576569 Force two-norm initial, final = 1.41437 3.7539e-09 Force max component initial, final = 1.33944 2.27778e-09 Final line search alpha, max atom move = 1 2.27778e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70831 | 0.70831 | 0.70831 | 0.0 | 83.72 Neigh | 0.039252 | 0.039252 | 0.039252 | 0.0 | 4.64 Comm | 0.024193 | 0.024193 | 0.024193 | 0.0 | 2.86 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.09 Other | | 0.07337 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492848 -330.20808 -330.20808 464.45968 130.95073 16.428139 1246.0002 -330.20808 0 1492900 -330.21817 -330.21817 -113.07389 -36.834632 -285.22593 -17.161101 -330.21817 0 1493000 -330.21846 -330.21846 -4.2849552 3.7216157 -3.8260668 -12.750415 -330.21846 0 1493100 -330.21846 -330.21846 0.072949149 0.33471423 -0.040102829 -0.075763958 -330.21846 0 1493200 -330.21846 -330.21846 0.009895454 0.0077757121 0.024544607 -0.0026339574 -330.21846 0 1493262 -330.21846 -330.21846 -0.0016069663 -0.0052860834 -0.0042400134 0.0047051979 -330.21846 0 Loop time of 0.35271 on 1 procs for 414 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 = -330.208077682 -330.218461262 -330.218461262 Force two-norm initial, final = 1.61286 1.14098e-05 Force max component initial, final = 1.54376 6.55277e-06 Final line search alpha, max atom move = 1 6.55277e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27535 | 0.27535 | 0.27535 | 0.0 | 78.07 Neigh | 0.035456 | 0.035456 | 0.035456 | 0.0 | 10.05 Comm | 0.011619 | 0.011619 | 0.011619 | 0.0 | 3.29 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.11 Other | | 0.02982 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493262 -330.12279 -330.12279 465.59267 56.94475 35.553886 1304.2794 -330.12279 0 1493300 -330.13333 -330.13333 -33.146529 15.510521 -76.566619 -38.383489 -330.13333 0 1493400 -330.13378 -330.13378 10.68262 5.9421513 19.593668 6.51204 -330.13378 0 1493500 -330.13379 -330.13379 0.30112847 0.71364843 -0.051076214 0.2408132 -330.13379 0 1493600 -330.13379 -330.13379 0.071651986 -0.24215054 -0.079396116 0.53650261 -330.13379 0 1493700 -330.13379 -330.13379 -0.061187558 -0.082134314 -0.041413292 -0.060015067 -330.13379 0 1493800 -330.13379 -330.13379 -0.021429757 0.045465866 -0.057289757 -0.052465379 -330.13379 0 1493900 -330.13379 -330.13379 -0.00043790238 -2.1517467e-05 -0.00035338403 -0.00093880565 -330.13379 0 1494000 -330.13379 -330.13379 4.2856476e-06 0.00018991982 -0.00019411039 1.7047508e-05 -330.13379 0 1494100 -330.13379 -330.13379 -1.1841055e-06 -1.4462439e-06 -1.4691206e-06 -6.3695202e-07 -330.13379 0 1494147 -330.13379 -330.13379 4.9439885e-08 -6.0496257e-09 1.0397056e-07 5.0398717e-08 -330.13379 0 Loop time of 0.743965 on 1 procs for 885 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122794072 -330.133785804 -330.133785804 Force two-norm initial, final = 1.6811 1.44106e-10 Force max component initial, final = 1.6165 1.28902e-10 Final line search alpha, max atom move = 1 1.28902e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61196 | 0.61196 | 0.61196 | 0.0 | 82.26 Neigh | 0.04115 | 0.04115 | 0.04115 | 0.0 | 5.53 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 3.07 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.06702 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494147 -330.03746 -330.03746 447.26956 0.87694892 45.762954 1295.1688 -330.03746 0 1494200 -330.04776 -330.04776 6.6849819 17.620388 3.5260899 -1.0915325 -330.04776 0 1494300 -330.04796 -330.04796 -0.61002414 0.2736671 -1.0034383 -1.1003012 -330.04796 0 1494400 -330.04796 -330.04796 0.86005311 0.18922712 2.0548005 0.3361317 -330.04796 0 1494500 -330.04796 -330.04796 0.25349914 1.313348 -1.888808 1.3359574 -330.04796 0 1494600 -330.04796 -330.04796 -0.11644675 -0.15416218 0.005190809 -0.20036888 -330.04796 0 1494700 -330.04796 -330.04796 0.011826467 0.013803039 0.012089694 0.0095866691 -330.04796 0 1494800 -330.04796 -330.04796 -6.4737983e-05 -0.00011629362 -2.6034514e-05 -5.188582e-05 -330.04796 0 1494900 -330.04796 -330.04796 -1.7473316e-07 -1.7701583e-07 -1.4971317e-07 -1.9747048e-07 -330.04796 0 1494985 -330.04796 -330.04796 -6.7115607e-09 -2.3634017e-08 3.2427746e-08 -2.8928412e-08 -330.04796 0 Loop time of 0.661819 on 1 procs for 838 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 = -330.037456318 -330.047959844 -330.047959844 Force two-norm initial, final = 1.66711 6.20251e-11 Force max component initial, final = 1.60574 4.0216e-11 Final line search alpha, max atom move = 1 4.0216e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55233 | 0.55233 | 0.55233 | 0.0 | 83.46 Neigh | 0.029625 | 0.029625 | 0.029625 | 0.0 | 4.48 Comm | 0.019788 | 0.019788 | 0.019788 | 0.0 | 2.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.05912 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494985 -329.95667 -329.95667 421.35657 -26.525746 52.284123 1238.3113 -329.95667 0 1495000 -329.96501 -329.96501 -183.27135 -67.878206 -394.40173 -87.53412 -329.96501 0 1495100 -329.96599 -329.96599 -6.8254097 -12.457881 4.4246054 -12.442954 -329.96599 0 1495200 -329.966 -329.966 0.23416509 -1.642446 1.0491973 1.295744 -329.966 0 1495300 -329.966 -329.966 -0.30741604 -0.26855828 -0.39850827 -0.25518158 -329.966 0 1495400 -329.966 -329.966 -0.10338202 -0.18185325 -0.1133269 -0.014965916 -329.966 0 1495500 -329.966 -329.966 -0.016198746 -0.017858613 -0.013696889 -0.017040737 -329.966 0 1495600 -329.966 -329.966 -0.0033916894 -0.0023739121 -0.0030375638 -0.0047635922 -329.966 0 1495651 -329.966 -329.966 0.0017956232 -0.0042893805 0.005817015 0.0038592351 -329.966 0 Loop time of 0.534255 on 1 procs for 666 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.956673731 -329.966001928 -329.966001928 Force two-norm initial, final = 1.5933 1.05374e-05 Force max component initial, final = 1.53577 7.21644e-06 Final line search alpha, max atom move = 1 7.21644e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43595 | 0.43595 | 0.43595 | 0.0 | 81.60 Neigh | 0.034561 | 0.034561 | 0.034561 | 0.0 | 6.47 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 3.10 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.11 Other | | 0.04646 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495651 -329.88392 -329.88392 386.01153 -35.585181 53.438042 1140.1817 -329.88392 0 1495700 -329.89139 -329.89139 56.690829 5.7901453 43.885054 120.39729 -329.89139 0 1495800 -329.89163 -329.89163 2.0672531 1.1103555 1.2063145 3.8850893 -329.89163 0 1495900 -329.89163 -329.89163 -0.41068833 -0.49314071 -0.60538694 -0.13353735 -329.89163 0 1496000 -329.89163 -329.89163 0.0018327622 -0.0028307102 -0.0014441779 0.0097731747 -329.89163 0 1496100 -329.89163 -329.89163 -0.00040527366 -0.00011332824 -0.00069680039 -0.00040569236 -329.89163 0 1496200 -329.89163 -329.89163 2.7448309e-08 5.5338949e-07 8.4156558e-08 -5.5520112e-07 -329.89163 0 1496300 -329.89163 -329.89163 3.2543567e-08 3.8949446e-08 2.7856777e-08 3.0824477e-08 -329.89163 0 1496331 -329.89163 -329.89163 1.2373913e-09 1.8482059e-09 8.2044576e-10 1.0435221e-09 -329.89163 0 Loop time of 0.51947 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.883917963 -329.891634305 -329.891634305 Force two-norm initial, final = 1.46652 5.04312e-12 Force max component initial, final = 1.41454 2.29407e-12 Final line search alpha, max atom move = 1 2.29407e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42607 | 0.42607 | 0.42607 | 0.0 | 82.02 Neigh | 0.029536 | 0.029536 | 0.029536 | 0.0 | 5.69 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 3.16 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.04671 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496331 -329.82102 -329.82102 334.85353 -46.287922 45.450817 1005.3977 -329.82102 0 1496400 -329.82682 -329.82682 49.881322 92.088222 7.4375803 50.118163 -329.82682 0 1496500 -329.82691 -329.82691 0.76506616 0.24623116 0.64349599 1.4054713 -329.82691 0 1496600 -329.82691 -329.82691 -0.56131258 -0.88976379 0.42571795 -1.2198919 -329.82691 0 1496700 -329.82691 -329.82691 0.056538532 1.4602785 -1.1390241 -0.15163878 -329.82691 0 1496800 -329.82691 -329.82691 -0.1530921 -0.16401088 -0.12946722 -0.16579822 -329.82691 0 1496900 -329.82691 -329.82691 0.070367037 0.085787528 0.056319314 0.06899427 -329.82691 0 1497000 -329.82691 -329.82691 -0.11402997 -0.10317648 -0.11987218 -0.11904124 -329.82691 0 1497075 -329.82691 -329.82691 0.073749764 0.061441797 0.084485733 0.075321761 -329.82691 0 Loop time of 0.569313 on 1 procs for 744 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 = -329.821024056 -329.826910795 -329.826910795 Force two-norm initial, final = 1.29297 0.000160123 Force max component initial, final = 1.24771 0.000104875 Final line search alpha, max atom move = 1 0.000104875 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 81.51 Neigh | 0.03528 | 0.03528 | 0.03528 | 0.0 | 6.20 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 3.15 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.05122 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497075 -329.76825 -329.76825 272.69743 -60.151291 31.753831 846.48976 -329.76825 0 1497100 -329.77213 -329.77213 4.9421616 -2.0043322 -0.28402279 17.11484 -329.77213 0 1497200 -329.77235 -329.77235 43.301702 57.636481 49.031034 23.237589 -329.77235 0 1497300 -329.77237 -329.77237 0.26870287 0.53745803 0.37649745 -0.10784688 -329.77237 0 1497400 -329.77237 -329.77237 0.67788834 1.4819004 0.27367564 0.27808902 -329.77237 0 1497500 -329.77237 -329.77237 0.0019763572 0.0025500222 0.006522663 -0.0031436135 -329.77237 0 1497600 -329.77237 -329.77237 0.00063193006 0.00070160169 0.00081490227 0.00037928623 -329.77237 0 1497700 -329.77237 -329.77237 4.3796228e-06 3.8776879e-07 2.4888899e-07 1.250221e-05 -329.77237 0 1497790 -329.77237 -329.77237 -1.5779885e-07 -7.070739e-08 -2.2532016e-07 -1.7736901e-07 -329.77237 0 Loop time of 0.572836 on 1 procs for 715 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.768246883 -329.772367163 -329.772367163 Force two-norm initial, final = 1.08934 4.33907e-10 Force max component initial, final = 1.0508 2.79763e-10 Final line search alpha, max atom move = 1 2.79763e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47319 | 0.47319 | 0.47319 | 0.0 | 82.61 Neigh | 0.030608 | 0.030608 | 0.030608 | 0.0 | 5.34 Comm | 0.017446 | 0.017446 | 0.017446 | 0.0 | 3.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05083 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497790 -329.72525 -329.72525 211.88819 -62.262051 19.143963 678.78266 -329.72525 0 1497800 -329.72744 -329.72744 13.795666 -298.6262 98.452666 241.56053 -329.72744 0 1497900 -329.72788 -329.72788 -5.1557848 -5.419494 -13.440223 3.3923626 -329.72788 0 1498000 -329.72789 -329.72789 0.015939605 -0.77482405 0.3827131 0.43992977 -329.72789 0 1498100 -329.72789 -329.72789 -0.00077696869 -0.0039382421 -0.027941144 0.02954848 -329.72789 0 1498200 -329.72789 -329.72789 -7.8362519e-05 -0.00031477744 7.7761718e-05 1.9281675e-06 -329.72789 0 1498300 -329.72789 -329.72789 -8.8970952e-07 -1.2352767e-05 -9.8914959e-06 1.9575134e-05 -329.72789 0 1498400 -329.72789 -329.72789 2.4596673e-06 2.6572676e-06 2.4896757e-06 2.2320586e-06 -329.72789 0 1498437 -329.72789 -329.72789 1.2281672e-08 1.9370878e-08 1.3178854e-08 4.2952841e-09 -329.72789 0 Loop time of 0.509123 on 1 procs for 647 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 = -329.725254331 -329.727891438 -329.727891438 Force two-norm initial, final = 0.874488 4.5709e-11 Force max component initial, final = 0.842811 2.40587e-11 Final line search alpha, max atom move = 1 2.40587e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41902 | 0.41902 | 0.41902 | 0.0 | 82.30 Neigh | 0.025896 | 0.025896 | 0.025896 | 0.0 | 5.09 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 3.31 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.04662 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498437 -329.69199 -329.69199 160.2094 -42.448562 10.748613 512.32814 -329.69199 0 1498500 -329.69347 -329.69347 2.8513432 4.231635 -0.42636239 4.7487571 -329.69347 0 1498600 -329.6935 -329.6935 -1.2360771 -2.2503284 -0.91962629 -0.5382767 -329.6935 0 1498700 -329.6935 -329.6935 -0.49618651 -1.0186234 -0.1473212 -0.32261488 -329.6935 0 1498795 -329.6935 -329.6935 -0.040703231 -0.068850567 -0.0061247953 -0.047134331 -329.6935 0 Loop time of 0.287485 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.691992409 -329.693501134 -329.693501134 Force two-norm initial, final = 0.659505 0.000105716 Force max component initial, final = 0.636248 8.55212e-05 Final line search alpha, max atom move = 1 8.55212e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22923 | 0.22923 | 0.22923 | 0.0 | 79.73 Neigh | 0.022751 | 0.022751 | 0.022751 | 0.0 | 7.91 Comm | 0.0093439 | 0.0093439 | 0.0093439 | 0.0 | 3.25 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.02574 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498795 -329.66894 -329.66894 115.20133 -8.5872133 5.675974 348.51522 -329.66894 0 1498800 -329.6694 -329.6694 -48.448413 -94.414718 -134.54115 83.610628 -329.6694 0 1498900 -329.66965 -329.66965 0.26425887 0.95017178 0.64357766 -0.80097285 -329.66965 0 1499000 -329.66965 -329.66965 1.2631443 1.2928114 0.79757039 1.6990509 -329.66965 0 1499100 -329.66965 -329.66965 -0.076670376 -0.19713742 -0.092926424 0.060052717 -329.66965 0 1499139 -329.66965 -329.66965 -0.019943249 -0.011418419 -0.064721232 0.016309902 -329.66965 0 Loop time of 0.414976 on 1 procs for 344 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 = -329.66893955 -329.669650565 -329.669650565 Force two-norm initial, final = 0.44749 8.54822e-05 Force max component initial, final = 0.432873 8.0396e-05 Final line search alpha, max atom move = 1 8.0396e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33482 | 0.33482 | 0.33482 | 0.0 | 80.68 Neigh | 0.017537 | 0.017537 | 0.017537 | 0.0 | 4.23 Comm | 0.0087149 | 0.0087149 | 0.0087149 | 0.0 | 2.10 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.08 Other | | 0.05349 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1499139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499139 -329.65683 -329.65683 65.281491 11.876001 2.1128992 181.85557 -329.65683 0 1499200 -329.65704 -329.65704 2.3302962 2.6594245 3.9476077 0.38385646 -329.65704 0 1499300 -329.65704 -329.65704 -1.4637749 -1.3730455 -1.8109063 -1.2073727 -329.65704 0 1499400 -329.65704 -329.65704 -0.54396035 -0.87948648 0.1428812 -0.89527579 -329.65704 0 1499500 -329.65704 -329.65704 0.62678102 1.3454557 2.0283821 -1.4934948 -329.65704 0 1499600 -329.65704 -329.65704 -0.018094726 -0.019824367 -0.016356448 -0.018103361 -329.65704 0 1499700 -329.65704 -329.65704 0.0029979782 0.0016692425 -0.0019642851 0.0092889771 -329.65704 0 1499800 -329.65704 -329.65704 -3.1475994e-05 0.00027919244 -5.0517656e-05 -0.00032310277 -329.65704 0 1499816 -329.65704 -329.65704 0.000351376 0.00046075586 0.00027361154 0.0003197606 -329.65704 0 Loop time of 0.500581 on 1 procs for 677 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.656830776 -329.657037803 -329.657037803 Force two-norm initial, final = 0.234345 7.79789e-07 Force max component initial, final = 0.225896 5.72368e-07 Final line search alpha, max atom move = 1 5.72368e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 82.90 Neigh | 0.024351 | 0.024351 | 0.024351 | 0.0 | 4.86 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 3.01 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.12 Other | | 0.0455 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1499816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499816 -329.65611 -329.65611 3.873914 2.2191944 -0.55869206 9.9612398 -329.65611 0 1499900 -329.65612 -329.65612 0.27125513 0.088157673 -0.5935953 1.319203 -329.65612 0 1500000 -329.65612 -329.65612 0.44158114 0.3697391 0.68224792 0.27275641 -329.65612 0 1500100 -329.65612 -329.65612 0.013887159 0.26866521 0.13367368 -0.36067741 -329.65612 0 1500200 -329.65612 -329.65612 -0.016748772 -0.049025075 -0.023236101 0.022014861 -329.65612 0 1500300 -329.65612 -329.65612 0.00024809258 -0.0055235466 -0.0460176 0.052285425 -329.65612 0 1500400 -329.65612 -329.65612 -5.8092449e-05 3.1749459e-05 8.2709829e-05 -0.00028873664 -329.65612 0 1500500 -329.65612 -329.65612 6.0311851e-06 -0.00013825562 -7.6022344e-05 0.00023237152 -329.65612 0 1500600 -329.65612 -329.65612 6.1590242e-08 4.5131594e-08 4.956222e-08 9.0076912e-08 -329.65612 0 1500613 -329.65612 -329.65612 -1.6059418e-07 -1.3417749e-07 -2.4559232e-07 -1.0201273e-07 -329.65612 0 Loop time of 0.597867 on 1 procs for 797 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 = -329.656108811 -329.65612316 -329.65612316 Force two-norm initial, final = 0.0203323 3.72917e-10 Force max component initial, final = 0.0123743 3.05088e-10 Final line search alpha, max atom move = 1 3.05088e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51944 | 0.51944 | 0.51944 | 0.0 | 86.88 Neigh | 0.003979 | 0.003979 | 0.003979 | 0.0 | 0.67 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 2.91 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.13 Other | | 0.05609 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 12 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 : 1500613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500613 -329.66676 -329.66676 -56.974934 -11.05557 -2.8334117 -157.03582 -329.66676 0 1500700 -329.66692 -329.66692 1.6356279 1.3167038 4.6029382 -1.0127584 -329.66692 0 1500800 -329.66693 -329.66693 -0.18307368 -0.90676267 -0.14602715 0.50356878 -329.66693 0 1500900 -329.66693 -329.66693 -0.017495233 -0.027433442 -0.014517701 -0.010534555 -329.66693 0 1501000 -329.66693 -329.66693 -0.0010792052 -0.0070231995 0.010600285 -0.0068147013 -329.66693 0 1501100 -329.66693 -329.66693 -0.00020152923 -0.00029373862 -0.0011329713 0.00082212225 -329.66693 0 1501200 -329.66693 -329.66693 1.3938789e-05 -1.1426479e-06 9.3721473e-06 3.3586869e-05 -329.66693 0 1501300 -329.66693 -329.66693 -1.1105681e-09 3.2489098e-08 7.4441895e-09 -4.3264991e-08 -329.66693 0 1501400 -329.66693 -329.66693 -9.7626174e-09 -2.3521303e-08 4.029949e-09 -9.7964985e-09 -329.66693 0 1501410 -329.66693 -329.66693 1.8862054e-10 2.5568637e-09 2.556037e-09 -4.547039e-09 -329.66693 0 Loop time of 0.727568 on 1 procs for 797 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 = -329.666764878 -329.666925173 -329.666925173 Force two-norm initial, final = 0.20245 9.16907e-12 Force max component initial, final = 0.195078 5.6486e-12 Final line search alpha, max atom move = 1 5.6486e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62156 | 0.62156 | 0.62156 | 0.0 | 85.43 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 1.45 Comm | 0.017532 | 0.017532 | 0.017532 | 0.0 | 2.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.07704 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1501410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501410 -329.68842 -329.68842 -103.67842 3.3385468 -5.01769 -309.35611 -329.68842 0 1501500 -329.68901 -329.68901 6.6888088 15.171247 0.063901073 4.8312781 -329.68901 0 1501600 -329.68902 -329.68902 -0.98095858 -1.0656804 0.044887557 -1.9220829 -329.68902 0 1501700 -329.68902 -329.68902 0.068821484 -0.046722622 -0.79928808 1.0524752 -329.68902 0 1501800 -329.68902 -329.68902 -0.0036103761 0.057032137 0.024642485 -0.092505751 -329.68902 0 1501900 -329.68902 -329.68902 -0.0064034503 0.014937115 -0.02006163 -0.014085836 -329.68902 0 1501948 -329.68902 -329.68902 -0.0015274496 -0.0010188454 -0.0017428978 -0.0018206056 -329.68902 0 Loop time of 0.445735 on 1 procs for 538 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.688416837 -329.689016661 -329.689016661 Force two-norm initial, final = 0.39725 4.0855e-06 Force max component initial, final = 0.384278 2.26159e-06 Final line search alpha, max atom move = 1 2.26159e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36305 | 0.36305 | 0.36305 | 0.0 | 81.45 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 6.17 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.16 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.04048 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 76 Dangerous builds = 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 : 1501948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501948 -329.72041 -329.72041 -141.34944 34.798281 -7.9876273 -450.85896 -329.72041 0 1502000 -329.72167 -329.72167 1.5051302 2.1738754 -2.1187372 4.4602523 -329.72167 0 1502100 -329.72171 -329.72171 0.014027334 2.9318537 -0.063349418 -2.8264223 -329.72171 0 1502200 -329.72171 -329.72171 0.42151889 -0.33129568 0.80145613 0.79439622 -329.72171 0 1502300 -329.72171 -329.72171 0.011807041 0.014041207 0.065830122 -0.044450206 -329.72171 0 1502378 -329.72171 -329.72171 -0.022495242 -0.028394013 -0.018483593 -0.020608119 -329.72171 0 Loop time of 0.337415 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.720413361 -329.721706458 -329.721706458 Force two-norm initial, final = 0.580384 4.94742e-05 Force max component initial, final = 0.559998 3.52608e-05 Final line search alpha, max atom move = 1 3.52608e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27431 | 0.27431 | 0.27431 | 0.0 | 81.30 Neigh | 0.022077 | 0.022077 | 0.022077 | 0.0 | 6.54 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.12 Other | | 0.02987 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502378 -329.7623 -329.7623 -183.59387 54.295602 -13.714768 -591.36245 -329.7623 0 1502400 -329.76442 -329.76442 -1.6792854 -5.1174633 -7.5067803 7.5863874 -329.76442 0 1502500 -329.76456 -329.76456 -1.0462353 -1.8874179 0.43894205 -1.6902299 -329.76456 0 1502600 -329.76457 -329.76457 0.072121252 -0.5054716 0.80227184 -0.080436483 -329.76457 0 1502700 -329.76457 -329.76457 -0.033973764 -0.1738744 -0.012899093 0.084852204 -329.76457 0 1502800 -329.76457 -329.76457 -0.049343235 -0.067791108 -0.092447571 0.012208973 -329.76457 0 1502900 -329.76457 -329.76457 0.0065033282 0.0083918664 0.005713399 0.0054047192 -329.76457 0 1503000 -329.76457 -329.76457 0.00098345348 0.0065118133 -0.002625506 -0.0009359469 -329.76457 0 1503100 -329.76457 -329.76457 -5.8148469e-05 -5.3299812e-05 -5.3776389e-05 -6.7369206e-05 -329.76457 0 1503107 -329.76457 -329.76457 9.5800064e-06 1.5884297e-05 1.7771772e-06 1.1078545e-05 -329.76457 0 Loop time of 0.556937 on 1 procs for 729 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 = -329.762295269 -329.764568396 -329.764568396 Force two-norm initial, final = 0.761974 7.25306e-08 Force max component initial, final = 0.734418 1.98613e-08 Final line search alpha, max atom move = 1 1.98613e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46166 | 0.46166 | 0.46166 | 0.0 | 82.89 Neigh | 0.027863 | 0.027863 | 0.027863 | 0.0 | 5.00 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 3.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.04933 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503107 -329.81418 -329.81418 -235.78004 50.612434 -23.683527 -734.26903 -329.81418 0 1503200 -329.81776 -329.81776 3.0947021 0.84783336 1.9500738 6.4861991 -329.81776 0 1503300 -329.81777 -329.81777 -0.39343088 -0.62557241 -0.91117977 0.35645955 -329.81777 0 1503400 -329.81777 -329.81777 -0.14779332 1.083982 -1.0508015 -0.47656037 -329.81777 0 1503500 -329.81777 -329.81777 0.82020318 1.0769162 2.0979009 -0.71420753 -329.81777 0 1503600 -329.81777 -329.81777 -0.45964338 -0.40010992 -0.37937815 -0.59944206 -329.81777 0 1503700 -329.81777 -329.81777 0.011782972 0.088042326 -0.034560719 -0.018132692 -329.81777 0 1503800 -329.81777 -329.81777 0.19816052 0.24469 0.21540126 0.13439031 -329.81777 0 1503900 -329.81777 -329.81777 -0.0025750209 -0.030645504 0.0086929324 0.014227509 -329.81777 0 1504000 -329.81777 -329.81777 -0.0024255807 -0.002550276 -0.0021381145 -0.0025883517 -329.81777 0 1504100 -329.81777 -329.81777 -0.0011658043 -0.0029691261 0.0020100997 -0.0025383864 -329.81777 0 1504200 -329.81777 -329.81777 4.5697749e-05 6.995498e-05 7.1664053e-05 -4.5257858e-06 -329.81777 0 1504300 -329.81777 -329.81777 -4.138072e-08 2.5546153e-08 -1.0932221e-08 -1.3875609e-07 -329.81777 0 1504382 -329.81777 -329.81777 -2.0666096e-08 -7.0546869e-09 -4.3381641e-08 -1.1561961e-08 -329.81777 0 Loop time of 1.04916 on 1 procs for 1275 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 = -329.81418367 -329.817770386 -329.817770386 Force two-norm initial, final = 0.944363 5.68079e-11 Force max component initial, final = 0.911738 5.38552e-11 Final line search alpha, max atom move = 1 5.38552e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85525 | 0.85525 | 0.85525 | 0.0 | 81.52 Neigh | 0.034958 | 0.034958 | 0.034958 | 0.0 | 3.33 Comm | 0.031343 | 0.031343 | 0.031343 | 0.0 | 2.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.12 Other | | 0.1262 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504382 -329.87665 -329.87665 -292.17625 32.563951 -36.512732 -872.57998 -329.87665 0 1504400 -329.88132 -329.88132 164.2591 168.37996 244.16793 80.229396 -329.88132 0 1504500 -329.88184 -329.88184 9.4204997 4.0280133 6.3035572 17.929928 -329.88184 0 1504600 -329.88185 -329.88185 -1.5529034 -0.2466313 -2.7740399 -1.6380391 -329.88185 0 1504700 -329.88185 -329.88185 -0.071037301 -0.04126376 -0.0063155062 -0.16553264 -329.88185 0 1504800 -329.88185 -329.88185 -0.0037519678 0.0036822344 -0.0088703187 -0.0060678191 -329.88185 0 1504846 -329.88185 -329.88185 -0.00012381161 -0.00050825897 -0.00067877165 0.00081559579 -329.88185 0 Loop time of 0.410272 on 1 procs for 464 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 = -329.876654062 -329.88184911 -329.88184911 Force two-norm initial, final = 1.12059 2.95418e-06 Force max component initial, final = 1.08324 1.01262e-06 Final line search alpha, max atom move = 1 1.01262e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32313 | 0.32313 | 0.32313 | 0.0 | 78.76 Neigh | 0.033907 | 0.033907 | 0.033907 | 0.0 | 8.26 Comm | 0.013734 | 0.013734 | 0.013734 | 0.0 | 3.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.12 Other | | 0.03893 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504846 -329.94996 -329.94996 -338.38132 18.489654 -46.105507 -987.52812 -329.94996 0 1504900 -329.95672 -329.95672 -13.477971 -12.44266 -14.86467 -13.126581 -329.95672 0 1505000 -329.95682 -329.95682 -1.514638 3.7177218 -0.74220575 -7.5194301 -329.95682 0 1505100 -329.95683 -329.95683 0.026219169 -0.084639173 0.056862789 0.10643389 -329.95683 0 1505200 -329.95683 -329.95683 -0.2887126 -0.31424421 -0.21959785 -0.33229573 -329.95683 0 1505300 -329.95683 -329.95683 -0.00023166261 0.0071341152 -0.010142783 0.0023136795 -329.95683 0 1505400 -329.95683 -329.95683 -2.7912358e-05 -3.2524732e-05 -2.6957415e-05 -2.4254926e-05 -329.95683 0 1505500 -329.95683 -329.95683 -3.7460088e-08 -1.2328046e-08 -9.708454e-08 -2.9676784e-09 -329.95683 0 1505600 -329.95683 -329.95683 5.1879076e-08 5.8874691e-08 -3.8508082e-08 1.3527062e-07 -329.95683 0 1505700 -329.95683 -329.95683 4.1437288e-09 -2.6208297e-09 8.5267009e-09 6.5253152e-09 -329.95683 0 1505716 -329.95683 -329.95683 -3.2346593e-10 1.5146711e-09 -1.1911866e-09 -1.2938824e-09 -329.95683 0 Loop time of 0.708543 on 1 procs for 870 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949961964 -329.956826955 -329.956826955 Force two-norm initial, final = 1.26816 3.95242e-12 Force max component initial, final = 1.22559 1.87891e-12 Final line search alpha, max atom move = 1 1.87891e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58077 | 0.58077 | 0.58077 | 0.0 | 81.97 Neigh | 0.036215 | 0.036215 | 0.036215 | 0.0 | 5.11 Comm | 0.022523 | 0.022523 | 0.022523 | 0.0 | 3.18 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.12 Other | | 0.06799 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505716 -330.03274 -330.03274 -363.33764 15.808036 -47.288756 -1058.5322 -330.03274 0 1505800 -330.04091 -330.04091 0.2744065 3.5546323 -8.8590783 6.1276655 -330.04091 0 1505900 -330.04098 -330.04098 0.31554665 0.21330126 0.42641654 0.30692216 -330.04098 0 1506000 -330.04098 -330.04098 0.090529781 0.11570381 0.11210394 0.043781597 -330.04098 0 1506100 -330.04098 -330.04098 0.001524496 0.014248059 -0.021432098 0.011757527 -330.04098 0 1506189 -330.04098 -330.04098 -0.00038814413 0.0050480274 0.0042918971 -0.010504357 -330.04098 0 Loop time of 0.413006 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.032738386 -330.040976985 -330.040976985 Force two-norm initial, final = 1.36052 1.55777e-05 Force max component initial, final = 1.31329 1.30349e-05 Final line search alpha, max atom move = 1 1.30349e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31489 | 0.31489 | 0.31489 | 0.0 | 76.24 Neigh | 0.045967 | 0.045967 | 0.045967 | 0.0 | 11.13 Comm | 0.014709 | 0.014709 | 0.014709 | 0.0 | 3.56 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.11 Other | | 0.03691 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506189 -330.12134 -330.12134 -371.37488 7.3650541 -42.253428 -1079.2363 -330.12134 0 1506200 -330.12909 -330.12909 -208.67717 -538.53222 43.2435 -130.74279 -330.12909 0 1506300 -330.13036 -330.13036 8.0256259 27.066058 -10.310821 7.32164 -330.13036 0 1506400 -330.13042 -330.13042 1.0042613 0.68831844 0.438983 1.8854826 -330.13042 0 1506500 -330.13042 -330.13042 0.47606236 0.22076223 0.26137347 0.94605137 -330.13042 0 1506600 -330.13042 -330.13042 0.023550676 0.057709796 -0.04315503 0.05609726 -330.13042 0 1506700 -330.13042 -330.13042 0.054787769 -0.013897157 0.039613789 0.13864668 -330.13042 0 1506800 -330.13042 -330.13042 -0.00013616319 -0.00042361541 0.0016247874 -0.0016096616 -330.13042 0 1506900 -330.13042 -330.13042 0.00046272145 0.00053051716 0.000385092 0.00047255518 -330.13042 0 1506965 -330.13042 -330.13042 -3.7498931e-08 1.2557764e-06 -3.2629672e-07 -1.0419764e-06 -330.13042 0 Loop time of 0.708717 on 1 procs for 776 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 = -330.12133815 -330.130423116 -330.130423116 Force two-norm initial, final = 1.38902 2.09493e-09 Force max component initial, final = 1.33854 1.55661e-09 Final line search alpha, max atom move = 1 1.55661e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55367 | 0.55367 | 0.55367 | 0.0 | 78.12 Neigh | 0.064585 | 0.064585 | 0.064585 | 0.0 | 9.11 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 3.32 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.12 Other | | 0.0659 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506965 -330.21045 -330.21045 -369.5166 -23.015684 -34.105725 -1051.4284 -330.21045 0 1507000 -330.21931 -330.21931 -84.278433 -33.58237 -138.64716 -80.605769 -330.21931 0 1507100 -330.21971 -330.21971 3.5930286 6.6560415 -2.8499278 6.9729722 -330.21971 0 1507200 -330.21971 -330.21971 -0.080028421 -0.033300312 0.00033974582 -0.2071247 -330.21971 0 1507300 -330.21972 -330.21972 -0.2571183 -0.17562856 -0.29319056 -0.30253579 -330.21972 0 1507400 -330.21972 -330.21972 -0.028606639 -0.012762484 -0.099225365 0.026167933 -330.21972 0 1507500 -330.21972 -330.21972 -0.038094344 -0.038779472 -0.064666183 -0.010837375 -330.21972 0 1507600 -330.21972 -330.21972 -0.0073903163 0.068359992 -0.019159572 -0.071371369 -330.21972 0 1507700 -330.21972 -330.21972 0.0026093646 0.068116582 -0.042573203 -0.017715285 -330.21972 0 1507800 -330.21972 -330.21972 1.2378153e-05 4.6895359e-06 2.0887855e-05 1.155707e-05 -330.21972 0 1507863 -330.21972 -330.21972 1.9242602e-06 3.2812936e-06 2.6853303e-06 -1.9384331e-07 -330.21972 0 Loop time of 0.764808 on 1 procs for 898 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.210450929 -330.219715184 -330.219715184 Force two-norm initial, final = 1.35571 5.31587e-09 Force max component initial, final = 1.30362 4.06606e-09 Final line search alpha, max atom move = 1 4.06606e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61963 | 0.61963 | 0.61963 | 0.0 | 81.02 Neigh | 0.045624 | 0.045624 | 0.045624 | 0.0 | 5.97 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 3.20 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.12 Other | | 0.07397 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507863 -330.29374 -330.29374 -351.99466 -69.857961 -19.909852 -966.21618 -330.29374 0 1507900 -330.30192 -330.30192 -7.8365737 -19.975579 38.049871 -41.584014 -330.30192 0 1508000 -330.30223 -330.30223 0.2841523 -2.5096587 1.8719703 1.4901452 -330.30223 0 1508100 -330.30224 -330.30224 -0.014782373 0.024200772 -0.16523966 0.096691771 -330.30224 0 1508200 -330.30224 -330.30224 0.037776708 -0.015162773 0.069032944 0.059459953 -330.30224 0 1508300 -330.30224 -330.30224 -0.0028431493 -0.0037393822 -0.0059091613 0.0011190956 -330.30224 0 1508317 -330.30224 -330.30224 0.0011246686 0.0022393239 -0.00032165525 0.0014563371 -330.30224 0 Loop time of 0.412749 on 1 procs for 454 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.293735009 -330.302239996 -330.302239996 Force two-norm initial, final = 1.25025 5.37513e-06 Force max component initial, final = 1.19759 2.77415e-06 Final line search alpha, max atom move = 1 2.77415e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31718 | 0.31718 | 0.31718 | 0.0 | 76.85 Neigh | 0.04213 | 0.04213 | 0.04213 | 0.0 | 10.21 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 3.67 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.0377 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508317 -330.36381 -330.36381 -300.39623 -111.98423 7.4841556 -796.6886 -330.36381 0 1508400 -330.37017 -330.37017 0.88171765 0.27968529 -1.1025963 3.468064 -330.37017 0 1508500 -330.37026 -330.37026 0.25361927 0.36434905 -0.46854856 0.86505732 -330.37026 0 1508600 -330.37026 -330.37026 0.55629643 1.0280607 -0.30446802 0.94529663 -330.37026 0 1508700 -330.37026 -330.37026 -0.13211635 0.065293121 -0.38731201 -0.074330149 -330.37026 0 1508800 -330.37026 -330.37026 -0.0057403319 0.0062983136 -0.023234281 -0.00028502848 -330.37026 0 1508900 -330.37026 -330.37026 -0.010884065 -0.012694306 -0.010488848 -0.0094690424 -330.37026 0 1509000 -330.37026 -330.37026 -0.00023148768 -0.00045550054 -0.00029199849 5.3035989e-05 -330.37026 0 1509100 -330.37026 -330.37026 1.7101146e-05 1.3223817e-05 2.2660343e-05 1.5419279e-05 -330.37026 0 1509200 -330.37026 -330.37026 5.0082882e-08 3.7004149e-08 1.3935368e-07 -2.6109183e-08 -330.37026 0 1509242 -330.37026 -330.37026 3.6584527e-10 -1.1830087e-08 -2.7549579e-08 4.0477202e-08 -330.37026 0 Loop time of 1.08523 on 1 procs for 925 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 = -330.363810307 -330.370261474 -330.370261474 Force two-norm initial, final = 1.03913 6.2622e-11 Force max component initial, final = 0.987171 5.01658e-11 Final line search alpha, max atom move = 1 5.01658e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89222 | 0.89222 | 0.89222 | 0.0 | 82.21 Neigh | 0.037597 | 0.037597 | 0.037597 | 0.0 | 3.46 Comm | 0.044255 | 0.044255 | 0.044255 | 0.0 | 4.08 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.1099 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509242 -330.41291 -330.41291 -196.67309 -127.21032 49.734183 -512.54313 -330.41291 0 1509300 -330.41595 -330.41595 -31.142475 -86.108408 14.651056 -21.970072 -330.41595 0 1509400 -330.41606 -330.41606 13.647647 12.505255 11.02371 17.413976 -330.41606 0 1509500 -330.41606 -330.41606 -1.3109106 -1.1114112 -1.6342438 -1.1870768 -330.41606 0 1509600 -330.41606 -330.41606 -0.61678212 0.21020966 -0.82037878 -1.2401772 -330.41606 0 1509700 -330.41606 -330.41606 0.17505026 0.20141027 0.061513271 0.26222725 -330.41606 0 1509788 -330.41606 -330.41606 0.00011961998 0.0012315301 -0.00024496117 -0.00062770897 -330.41606 0 Loop time of 0.603571 on 1 procs for 546 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412905022 -330.416059098 -330.416059098 Force two-norm initial, final = 0.68544 2.51555e-06 Force max component initial, final = 0.634919 1.52524e-06 Final line search alpha, max atom move = 1 1.52524e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47839 | 0.47839 | 0.47839 | 0.0 | 79.26 Neigh | 0.041924 | 0.041924 | 0.041924 | 0.0 | 6.95 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 2.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.11 Other | | 0.0654 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509788 -330.4355 -330.4355 -51.08314 -114.32926 101.71723 -140.63739 -330.4355 0 1509800 -330.43585 -330.43585 32.496048 33.301525 20.520129 43.66649 -330.43585 0 1509900 -330.43592 -330.43592 0.020168287 -1.8175874 1.9831586 -0.10506635 -330.43592 0 1510000 -330.43593 -330.43593 -1.022001 -0.35924709 -1.7003596 -1.0063963 -330.43593 0 1510100 -330.43593 -330.43593 1.6515195 1.8234777 1.4108283 1.7202524 -330.43593 0 1510200 -330.43593 -330.43593 0.27678023 0.21923207 0.17846902 0.43263961 -330.43593 0 1510300 -330.43593 -330.43593 0.054103903 0.17668467 0.049009162 -0.063382124 -330.43593 0 1510400 -330.43593 -330.43593 0.095196723 -0.027440305 -0.072524822 0.3855553 -330.43593 0 1510500 -330.43593 -330.43593 -0.0039939233 0.35144001 -0.30475477 -0.058667003 -330.43593 0 1510600 -330.43593 -330.43593 -0.0060669603 0.020314827 -0.019094765 -0.019420944 -330.43593 0 1510700 -330.43593 -330.43593 6.1847122e-05 8.118882e-05 0.00010079357 3.5589754e-06 -330.43593 0 1510800 -330.43593 -330.43593 1.4605115e-05 1.2272296e-05 1.4781133e-05 1.6761917e-05 -330.43593 0 1510900 -330.43593 -330.43593 -3.6553223e-09 -1.8959813e-08 4.8639163e-09 3.1299301e-09 -330.43593 0 1510971 -330.43593 -330.43593 1.3356116e-09 3.1667969e-09 4.3540404e-09 -3.5140026e-09 -330.43593 0 Loop time of 1.09888 on 1 procs for 1183 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 = -330.435504632 -330.435930069 -330.435930069 Force two-norm initial, final = 0.266798 1.99089e-11 Force max component initial, final = 0.174182 5.39143e-12 Final line search alpha, max atom move = 1 5.39143e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92614 | 0.92614 | 0.92614 | 0.0 | 84.28 Neigh | 0.027995 | 0.027995 | 0.027995 | 0.0 | 2.55 Comm | 0.033531 | 0.033531 | 0.033531 | 0.0 | 3.05 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.13 Other | | 0.1095 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 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 : 1510971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510971 -330.43007 -330.43007 107.97816 -107.02376 168.18288 262.77537 -330.43007 0 1511000 -330.43072 -330.43072 -3.8746872 -0.52589904 -13.899741 2.8015788 -330.43072 0 1511100 -330.43076 -330.43076 0.49619261 -1.6566805 0.25648486 2.8887735 -330.43076 0 1511200 -330.43076 -330.43076 1.8804899 2.5688673 0.20930569 2.8632969 -330.43076 0 1511300 -330.43076 -330.43076 0.089648673 -0.080886587 0.19635586 0.15347674 -330.43076 0 1511400 -330.43076 -330.43076 -0.0004159896 -0.025034925 0.0045733903 0.019213566 -330.43076 0 1511409 -330.43076 -330.43076 9.4873035e-05 0.0014777489 0.0017864427 -0.0029795725 -330.43076 0 Loop time of 0.412439 on 1 procs for 438 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.430074666 -330.430762816 -330.430762816 Force two-norm initial, final = 0.420765 1.25569e-05 Force max component initial, final = 0.325436 3.68984e-06 Final line search alpha, max atom move = 1 3.68984e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33042 | 0.33042 | 0.33042 | 0.0 | 80.11 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 7.08 Comm | 0.012638 | 0.012638 | 0.012638 | 0.0 | 3.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.0396 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 36 Dangerous builds = 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 : 1511409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511409 -330.40203 -330.40203 199.90576 -127.93826 206.23942 521.41611 -330.40203 0 1511500 -330.40425 -330.40425 0.58338535 0.41043845 0.15676891 1.1829487 -330.40425 0 1511600 -330.40425 -330.40425 0.88569489 0.98316403 0.78221923 0.89170143 -330.40425 0 1511700 -330.40425 -330.40425 -0.047905096 0.052623539 0.055219687 -0.25155851 -330.40425 0 1511800 -330.40425 -330.40425 -0.06306883 0.067423323 0.52029227 -0.77692208 -330.40425 0 1511900 -330.40425 -330.40425 -0.00093866114 0.012374907 -0.020112218 0.0049213274 -330.40425 0 1512000 -330.40425 -330.40425 -0.0048815614 -0.0051987207 -0.0046779701 -0.0047679934 -330.40425 0 1512100 -330.40425 -330.40425 -2.3389799e-06 -4.651331e-05 5.1157183e-05 -1.1660813e-05 -330.40425 0 1512121 -330.40425 -330.40425 -0.00024305591 -0.00024217144 -0.0002426966 -0.0002442997 -330.40425 0 Loop time of 0.647485 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402027367 -330.404254068 -330.404254068 Force two-norm initial, final = 0.737794 5.21922e-07 Force max component initial, final = 0.645805 3.02539e-07 Final line search alpha, max atom move = 1 3.02539e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53856 | 0.53856 | 0.53856 | 0.0 | 83.18 Neigh | 0.02192 | 0.02192 | 0.02192 | 0.0 | 3.39 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 3.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.06582 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1512121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512121 -330.35996 -330.35996 235.16398 -149.68568 213.0425 642.13513 -330.35996 0 1512200 -330.36314 -330.36314 -12.288399 -8.5913852 -19.573742 -8.7000701 -330.36314 0 1512300 -330.36315 -330.36315 0.73108538 2.2980999 0.37163721 -0.47648102 -330.36315 0 1512400 -330.36315 -330.36315 0.16328382 -0.13424223 0.75579708 -0.1317034 -330.36315 0 1512500 -330.36315 -330.36315 -0.25421841 -0.086878944 -0.60311847 -0.072657823 -330.36315 0 1512600 -330.36315 -330.36315 -0.0035954695 0.0084335368 -0.017064626 -0.0021553195 -330.36315 0 1512700 -330.36315 -330.36315 -0.00016536256 -0.00015002033 -0.00019148297 -0.00015458438 -330.36315 0 1512800 -330.36315 -330.36315 -5.1260837e-07 -5.3470558e-06 7.636484e-06 -3.8272533e-06 -330.36315 0 1512900 -330.36315 -330.36315 -2.0709756e-07 -3.0248699e-07 -1.4831871e-07 -1.7048697e-07 -330.36315 0 1512908 -330.36315 -330.36315 -1.3912772e-09 -1.5670361e-08 4.3933663e-08 -3.2437134e-08 -330.36315 0 Loop time of 1.0982 on 1 procs for 787 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359959897 -330.363151696 -330.363151696 Force two-norm initial, final = 0.890198 7.24726e-11 Force max component initial, final = 0.795431 5.44224e-11 Final line search alpha, max atom move = 1 5.44224e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94663 | 0.94663 | 0.94663 | 0.0 | 86.20 Neigh | 0.025905 | 0.025905 | 0.025905 | 0.0 | 2.36 Comm | 0.033033 | 0.033033 | 0.033033 | 0.0 | 3.01 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Other | | 0.09165 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512908 -330.40545 -330.40545 -183.00035 -36.442806 0.85852817 -513.41678 -330.40545 0 1513000 -330.40781 -330.40781 5.191335 3.0976436 8.9255709 3.5507905 -330.40781 0 1513100 -330.40783 -330.40783 0.57867449 0.62828094 -0.52670294 1.6344455 -330.40783 0 1513200 -330.40783 -330.40783 0.12803951 0.74055192 -0.067290314 -0.28914307 -330.40783 0 1513300 -330.40783 -330.40783 0.36941487 0.52916466 -0.063276791 0.64235676 -330.40783 0 1513400 -330.40783 -330.40783 0.0023631619 0.019245364 -0.0067774211 -0.0053784576 -330.40783 0 1513500 -330.40783 -330.40783 -0.00013379629 -0.00012543696 -0.00028121658 5.2646858e-06 -330.40783 0 1513600 -330.40783 -330.40783 1.4102348e-06 2.4455503e-06 -7.6646187e-06 9.4497728e-06 -330.40783 0 1513688 -330.40783 -330.40783 3.1033018e-08 1.2187366e-08 9.4977644e-08 -1.4065956e-08 -330.40783 0 Loop time of 0.609869 on 1 procs for 780 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405453246 -330.407827774 -330.407827774 Force two-norm initial, final = 0.665267 1.20556e-10 Force max component initial, final = 0.636083 1.17639e-10 Final line search alpha, max atom move = 1 1.17639e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49941 | 0.49941 | 0.49941 | 0.0 | 81.89 Neigh | 0.034288 | 0.034288 | 0.034288 | 0.0 | 5.62 Comm | 0.019427 | 0.019427 | 0.019427 | 0.0 | 3.19 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.05586 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513688 -330.36044 -330.36044 221.15227 -171.36543 221.57856 613.24367 -330.36044 0 1513700 -330.36306 -330.36306 -47.322128 -55.763449 -36.769587 -49.433349 -330.36306 0 1513800 -330.36336 -330.36336 4.5467866 4.7595226 5.3888346 3.4920026 -330.36336 0 1513900 -330.36337 -330.36337 0.061487403 0.031768936 0.078800623 0.073892651 -330.36337 0 1514000 -330.36337 -330.36337 0.0011759169 -0.0027396002 0.0046701056 0.0015972451 -330.36337 0 1514100 -330.36337 -330.36337 2.7559599e-05 0.0003879398 -0.00028798206 -1.7278942e-05 -330.36337 0 1514200 -330.36337 -330.36337 4.8114294e-07 -1.3564719e-06 3.1943117e-06 -3.94411e-07 -330.36337 0 1514217 -330.36337 -330.36337 -3.4240237e-07 -3.0904391e-07 -3.7882464e-07 -3.3933857e-07 -330.36337 0 Loop time of 0.415588 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360442689 -330.363372512 -330.363372512 Force two-norm initial, final = 0.86529 8.00761e-10 Force max component initial, final = 0.759657 4.6927e-10 Final line search alpha, max atom move = 1 4.6927e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3308 | 0.3308 | 0.3308 | 0.0 | 79.60 Neigh | 0.033386 | 0.033386 | 0.033386 | 0.0 | 8.03 Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 3.26 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.03725 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514217 -330.31281 -330.31281 213.83178 -160.13276 198.80894 602.81915 -330.31281 0 1514300 -330.31555 -330.31555 -24.483075 -25.702914 -15.918505 -31.827806 -330.31555 0 1514400 -330.31556 -330.31556 -1.6799626 -0.29660177 -3.6681625 -1.0751237 -330.31556 0 1514500 -330.31556 -330.31556 -0.96230482 -1.9834975 -0.2393435 -0.66407342 -330.31556 0 1514600 -330.31556 -330.31556 0.040503469 0.12409917 0.4835876 -0.48617636 -330.31556 0 1514700 -330.31556 -330.31556 -0.0086969659 -0.16314089 0.11207767 0.024972327 -330.31556 0 1514800 -330.31556 -330.31556 0.081586242 0.051554476 0.15425631 0.03894794 -330.31556 0 1514900 -330.31556 -330.31556 0.023471012 0.01137094 0.028898733 0.030143364 -330.31556 0 1515000 -330.31556 -330.31556 -1.1830382e-06 -6.8168836e-05 7.1367111e-05 -6.74739e-06 -330.31556 0 1515100 -330.31556 -330.31556 2.7648257e-08 3.6093313e-08 -2.7928031e-08 7.477949e-08 -330.31556 0 1515122 -330.31556 -330.31556 3.2143539e-12 -1.8885785e-09 -6.5253064e-10 2.5507522e-09 -330.31556 0 Loop time of 0.707736 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312811845 -330.315559477 -330.315559477 Force two-norm initial, final = 0.840659 9.25632e-12 Force max component initial, final = 0.746851 3.15973e-12 Final line search alpha, max atom move = 1 3.15973e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59356 | 0.59356 | 0.59356 | 0.0 | 83.87 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 3.40 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 3.06 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.12 Other | | 0.06737 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515122 -330.26721 -330.26721 196.64319 -126.26165 169.65203 546.5392 -330.26721 0 1515200 -330.26942 -330.26942 -0.90564888 -0.21741217 -0.14675242 -2.3527821 -330.26942 0 1515300 -330.26943 -330.26943 -0.082313639 -0.42497235 -0.4659351 0.64396654 -330.26943 0 1515400 -330.26943 -330.26943 0.79070524 1.3431634 0.61445946 0.41449285 -330.26943 0 1515500 -330.26943 -330.26943 -0.12218407 0.0070389105 -0.97492163 0.60133051 -330.26943 0 1515600 -330.26943 -330.26943 -0.0057168472 -0.024701517 0.004592858 0.0029581176 -330.26943 0 1515700 -330.26943 -330.26943 -0.00073657356 0.0005084518 -0.002626369 -9.1803489e-05 -330.26943 0 1515800 -330.26943 -330.26943 -0.0002083108 -0.0011522613 -0.0016547239 0.0021820527 -330.26943 0 Loop time of 0.516539 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267214899 -330.269432762 -330.269432762 Force two-norm initial, final = 0.753048 5.09638e-06 Force max component initial, final = 0.67722 2.70347e-06 Final line search alpha, max atom move = 1 2.70347e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42958 | 0.42958 | 0.42958 | 0.0 | 83.16 Neigh | 0.022714 | 0.022714 | 0.022714 | 0.0 | 4.40 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 3.12 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.12 Other | | 0.04738 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 56 Dangerous builds = 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 : 1515800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515800 -330.22744 -330.22744 173.69943 -74.299801 136.88456 458.51354 -330.22744 0 1515900 -330.22899 -330.22899 -7.1655105 -1.9672349 -14.663515 -4.8657811 -330.22899 0 1516000 -330.22899 -330.22899 -0.61311234 -1.8221635 -0.72124786 0.7040744 -330.22899 0 1516100 -330.22899 -330.22899 -0.3411027 0.41682759 -0.17108098 -1.2690547 -330.22899 0 1516200 -330.22899 -330.22899 -0.0010402735 0.042510849 -0.006153051 -0.039478618 -330.22899 0 1516300 -330.22899 -330.22899 0.001390266 0.0023111992 0.0017139155 0.00014568317 -330.22899 0 1516400 -330.22899 -330.22899 -1.2231757e-07 1.2465553e-06 -3.3340732e-06 1.7205652e-06 -330.22899 0 1516500 -330.22899 -330.22899 -1.9645577e-07 -7.5242292e-07 -1.1345512e-06 1.2976068e-06 -330.22899 0 1516567 -330.22899 -330.22899 -2.9104672e-08 -2.0745602e-09 -5.7707763e-09 -7.946868e-08 -330.22899 0 Loop time of 0.611711 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.227442806 -330.228994532 -330.228994532 Force two-norm initial, final = 0.622937 1.74689e-10 Force max component initial, final = 0.568224 9.84758e-11 Final line search alpha, max atom move = 1 9.84758e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50297 | 0.50297 | 0.50297 | 0.0 | 82.22 Neigh | 0.032189 | 0.032189 | 0.032189 | 0.0 | 5.26 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 3.12 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.12 Other | | 0.05658 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516567 -330.19629 -330.19629 141.54115 -22.675512 100.31016 346.98879 -330.19629 0 1516600 -330.19715 -330.19715 3.0314055 1.5119082 18.295803 -10.713495 -330.19715 0 1516700 -330.19719 -330.19719 1.1676733 1.6094432 0.69403216 1.1995444 -330.19719 0 1516800 -330.19719 -330.19719 0.60044447 0.68103801 1.4431815 -0.32288608 -330.19719 0 1516900 -330.19719 -330.19719 0.11868238 -0.017802302 0.17522401 0.19862543 -330.19719 0 1517000 -330.19719 -330.19719 0.044898705 0.022827352 0.1220627 -0.010193936 -330.19719 0 1517100 -330.19719 -330.19719 0.02104478 0.015936899 0.018104965 0.029092477 -330.19719 0 1517200 -330.19719 -330.19719 0.00022586939 0.00037103246 -0.00082042913 0.0011270048 -330.19719 0 1517275 -330.19719 -330.19719 -6.5640538e-07 -0.00012522531 -0.00011686428 0.00024012037 -330.19719 0 Loop time of 0.55355 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.196289743 -330.197186659 -330.197186659 Force two-norm initial, final = 0.466166 4.19559e-07 Force max component initial, final = 0.430068 2.97601e-07 Final line search alpha, max atom move = 1 2.97601e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46202 | 0.46202 | 0.46202 | 0.0 | 83.46 Neigh | 0.021994 | 0.021994 | 0.021994 | 0.0 | 3.97 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 3.06 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.12 Other | | 0.05177 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517275 -330.17549 -330.17549 95.232591 7.9262792 60.322597 217.4489 -330.17549 0 1517300 -330.17584 -330.17584 -0.35187439 -0.95216637 5.0670992 -5.170556 -330.17584 0 1517400 -330.17586 -330.17586 -1.247839 -1.5586661 -2.3246999 0.139849 -330.17586 0 1517500 -330.17586 -330.17586 0.054409709 0.19594224 -0.38592425 0.35321115 -330.17586 0 1517600 -330.17586 -330.17586 0.017217628 0.087451092 -0.02311838 -0.012679828 -330.17586 0 1517700 -330.17586 -330.17586 0.0001616585 1.044668e-05 0.0013562533 -0.00088172446 -330.17586 0 1517800 -330.17586 -330.17586 2.9470875e-05 -8.7923457e-05 0.00012491629 5.1419795e-05 -330.17586 0 1517900 -330.17586 -330.17586 7.4780073e-09 -1.7773329e-08 -2.8818491e-08 6.9025842e-08 -330.17586 0 1517979 -330.17586 -330.17586 7.31288e-09 2.925283e-09 -1.2900932e-08 3.1914289e-08 -330.17586 0 Loop time of 0.672538 on 1 procs for 704 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.175492921 -330.175859177 -330.175859177 Force two-norm initial, final = 0.291348 4.45653e-11 Force max component initial, final = 0.269541 3.95593e-11 Final line search alpha, max atom move = 1 3.95593e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56697 | 0.56697 | 0.56697 | 0.0 | 84.30 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 2.26 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 2.37 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.07362 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1517979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517979 -330.16589 -330.16589 33.673659 6.5773696 18.824223 75.619383 -330.16589 0 1518000 -330.16594 -330.16594 -3.4338418 -0.9152261 -5.0619264 -4.324373 -330.16594 0 1518100 -330.16595 -330.16595 -1.000245 -1.9505367 0.34388264 -1.3940808 -330.16595 0 1518200 -330.16595 -330.16595 -0.66228023 -1.5373259 -0.8632462 0.41373138 -330.16595 0 1518300 -330.16595 -330.16595 -0.15437175 0.012023511 -0.1238446 -0.35129417 -330.16595 0 1518400 -330.16595 -330.16595 0.0025022959 0.0024940563 0.031089298 -0.026076466 -330.16595 0 1518477 -330.16595 -330.16595 -2.3217657e-05 -0.0003139529 4.9698512e-05 0.00019460142 -330.16595 0 Loop time of 0.372233 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165887997 -330.1659459 -330.1659459 Force two-norm initial, final = 0.102175 6.54107e-07 Force max component initial, final = 0.093742 3.89202e-07 Final line search alpha, max atom move = 1 3.89202e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31664 | 0.31664 | 0.31664 | 0.0 | 85.06 Neigh | 0.0088136 | 0.0088136 | 0.0088136 | 0.0 | 2.37 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 3.01 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.035 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1518477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518477 -330.1677 -330.1677 -35.734533 -14.846891 -22.564414 -69.792293 -330.1677 0 1518500 -330.16775 -330.16775 -0.74950816 -4.4565595 1.4369323 0.77110272 -330.16775 0 1518600 -330.16775 -330.16775 -0.64062089 -0.81960301 0.33447944 -1.4367391 -330.16775 0 1518700 -330.16775 -330.16775 -0.90582005 -1.7341455 -0.63008177 -0.35323288 -330.16775 0 1518800 -330.16775 -330.16775 -0.60545663 -0.78676206 -0.24709263 -0.7825152 -330.16775 0 1518900 -330.16775 -330.16775 0.14935897 0.01063679 0.35725299 0.080187122 -330.16775 0 1519000 -330.16775 -330.16775 0.035127318 0.082634086 0.026666722 -0.0039188536 -330.16775 0 1519100 -330.16775 -330.16775 0.033155537 -0.031813127 0.053308007 0.077971732 -330.16775 0 1519200 -330.16775 -330.16775 -0.0027754642 -0.059431349 0.0098044037 0.041300552 -330.16775 0 1519246 -330.16775 -330.16775 -0.00021983939 -0.0032715966 -0.0032347186 0.005846797 -330.16775 0 Loop time of 0.587181 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167704859 -330.167749978 -330.167749978 Force two-norm initial, final = 0.0967495 9.2511e-06 Force max component initial, final = 0.0865207 7.24818e-06 Final line search alpha, max atom move = 1 7.24818e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50627 | 0.50627 | 0.50627 | 0.0 | 86.22 Neigh | 0.0066755 | 0.0066755 | 0.0066755 | 0.0 | 1.14 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 2.94 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.13 Other | | 0.05605 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1519246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519246 -330.18082 -330.18082 -96.958208 -21.592842 -62.332216 -206.94957 -330.18082 0 1519300 -330.18114 -330.18114 -9.0035806 -5.5380541 -10.784153 -10.688535 -330.18114 0 1519400 -330.18115 -330.18115 0.36880703 0.27677855 0.4532833 0.37635923 -330.18115 0 1519500 -330.18115 -330.18115 0.015643798 -0.019692207 -0.084783728 0.15140733 -330.18115 0 1519600 -330.18115 -330.18115 -0.3764942 -0.39569415 -0.49291822 -0.24087022 -330.18115 0 1519700 -330.18115 -330.18115 -0.0020031285 -0.0033314651 -0.0015967907 -0.0010811297 -330.18115 0 1519800 -330.18115 -330.18115 -4.8266705e-05 -0.00021094554 2.4960346e-06 6.3649389e-05 -330.18115 0 1519900 -330.18115 -330.18115 -2.3321063e-06 -2.0164795e-05 6.5490525e-06 6.6194235e-06 -330.18115 0 1520000 -330.18115 -330.18115 -2.1386416e-08 -5.2909291e-08 1.8355958e-08 -2.9605915e-08 -330.18115 0 1520014 -330.18115 -330.18115 -2.297908e-09 -5.2822932e-09 -4.7280666e-09 3.1166358e-09 -330.18115 0 Loop time of 0.564798 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 = energy tolerance Energy initial, next-to-last, final = -330.180817896 -330.181146317 -330.181146317 Force two-norm initial, final = 0.279208 1.50117e-11 Force max component initial, final = 0.256545 6.5477e-12 Final line search alpha, max atom move = 1 6.5477e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48287 | 0.48287 | 0.48287 | 0.0 | 85.49 Neigh | 0.011472 | 0.011472 | 0.011472 | 0.0 | 2.03 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 2.99 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.13 Other | | 0.05269 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1520014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520014 -330.20464 -330.20464 -142.41278 1.6757813 -99.321749 -329.59238 -330.20464 0 1520100 -330.20546 -330.20546 6.2251816 5.1346514 10.112582 3.428311 -330.20546 0 1520200 -330.20548 -330.20548 -0.60340244 -0.65026199 -0.59701161 -0.56293373 -330.20548 0 1520300 -330.20548 -330.20548 0.35942902 0.44412542 0.2372797 0.39688194 -330.20548 0 1520400 -330.20548 -330.20548 0.0084863516 0.017551407 0.0044785949 0.0034290528 -330.20548 0 1520500 -330.20548 -330.20548 -0.0002948251 0.00045764575 -0.0012534997 -8.8621391e-05 -330.20548 0 1520600 -330.20548 -330.20548 -0.012344282 -0.014796341 -0.01145253 -0.010783976 -330.20548 0 1520700 -330.20548 -330.20548 -9.9535865e-06 2.8065744e-05 2.9237558e-05 -8.7164061e-05 -330.20548 0 1520800 -330.20548 -330.20548 2.7137462e-07 5.9266984e-09 4.7328831e-07 3.3490886e-07 -330.20548 0 1520900 -330.20548 -330.20548 -3.1130222e-09 3.024939e-09 8.3904987e-09 -2.0754504e-08 -330.20548 0 1520938 -330.20548 -330.20548 -2.3038101e-09 -3.3226148e-09 -2.1868056e-09 -1.4020098e-09 -330.20548 0 Loop time of 0.891492 on 1 procs for 924 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 = -330.204639132 -330.205476601 -330.205476601 Force two-norm initial, final = 0.442413 1.00445e-11 Force max component initial, final = 0.408547 4.11792e-12 Final line search alpha, max atom move = 1 4.11792e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74753 | 0.74753 | 0.74753 | 0.0 | 83.85 Neigh | 0.033887 | 0.033887 | 0.033887 | 0.0 | 3.80 Comm | 0.022128 | 0.022128 | 0.022128 | 0.0 | 2.48 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.08693 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520938 -330.23783 -330.23783 -174.11442 46.028192 -132.27557 -436.09589 -330.23783 0 1521000 -330.23926 -330.23926 -14.037433 -18.667764 -62.304267 38.859732 -330.23926 0 1521100 -330.23932 -330.23932 0.17504813 0.51641315 -0.14186122 0.15059245 -330.23932 0 1521200 -330.23932 -330.23932 -0.15844621 0.084175402 -0.42570168 -0.13381235 -330.23932 0 1521300 -330.23932 -330.23932 -0.012395812 -0.14926108 -0.1777443 0.28981795 -330.23932 0 1521400 -330.23932 -330.23932 -0.00016264258 -0.00033116824 -0.00020405541 4.729591e-05 -330.23932 0 1521438 -330.23932 -330.23932 -0.00017550994 -0.00015114675 -0.00045656377 8.1180708e-05 -330.23932 0 Loop time of 0.540753 on 1 procs for 500 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 = -330.237830961 -330.239319109 -330.239319109 Force two-norm initial, final = 0.588092 6.09523e-07 Force max component initial, final = 0.5405 5.65804e-07 Final line search alpha, max atom move = 1 5.65804e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43354 | 0.43354 | 0.43354 | 0.0 | 80.17 Neigh | 0.047884 | 0.047884 | 0.047884 | 0.0 | 8.86 Comm | 0.024279 | 0.024279 | 0.024279 | 0.0 | 4.49 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.09 Other | | 0.03448 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521438 -330.27815 -330.27815 -197.30681 93.358934 -161.19214 -524.08724 -330.27815 0 1521500 -330.2803 -330.2803 -25.836123 -64.197796 16.738441 -30.049015 -330.2803 0 1521600 -330.28033 -330.28033 0.99154231 0.39164013 1.8761772 0.70680964 -330.28033 0 1521700 -330.28033 -330.28033 -0.14160695 -0.54024087 0.20104788 -0.085627878 -330.28033 0 1521800 -330.28033 -330.28033 0.14526302 0.26582606 0.09438914 0.075573853 -330.28033 0 1521900 -330.28033 -330.28033 0.0094475831 0.020245411 -0.012518043 0.020615382 -330.28033 0 1522000 -330.28033 -330.28033 0.0015793502 -0.00042398566 0.0054565689 -0.00029453253 -330.28033 0 1522100 -330.28033 -330.28033 0.0027602365 0.0035403275 0.0016488451 0.003091537 -330.28033 0 1522200 -330.28033 -330.28033 3.8130632e-07 -2.2942527e-05 2.3185515e-05 9.0093082e-07 -330.28033 0 1522300 -330.28033 -330.28033 1.3891174e-09 -1.2374838e-08 7.3538078e-09 9.188383e-09 -330.28033 0 1522324 -330.28033 -330.28033 2.8006154e-09 5.5672689e-09 3.7669029e-09 -9.3232568e-10 -330.28033 0 Loop time of 0.674193 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.278146585 -330.280334919 -330.280334919 Force two-norm initial, final = 0.713092 1.47172e-11 Force max component initial, final = 0.649464 6.8968e-12 Final line search alpha, max atom move = 1 6.8968e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56702 | 0.56702 | 0.56702 | 0.0 | 84.10 Neigh | 0.023388 | 0.023388 | 0.023388 | 0.0 | 3.47 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 3.04 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.13 Other | | 0.06225 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1522324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522324 -330.32243 -330.32243 -214.9581 127.12087 -187.126 -584.86917 -330.32243 0 1522400 -330.32519 -330.32519 -5.9472636 -0.24377766 -11.660796 -5.937217 -330.32519 0 1522500 -330.32522 -330.32522 0.17486341 0.11177529 0.1801668 0.23264815 -330.32522 0 1522600 -330.32522 -330.32522 -0.11413475 -0.10235313 -0.12078858 -0.11926252 -330.32522 0 1522700 -330.32522 -330.32522 -0.00035702082 0.0098714505 -0.0065874856 -0.0043550274 -330.32522 0 1522800 -330.32522 -330.32522 -6.4726822e-07 -8.0081394e-07 -4.2443899e-07 -7.1655173e-07 -330.32522 0 1522891 -330.32522 -330.32522 1.7856608e-08 3.6502507e-08 -4.6368457e-08 6.3435774e-08 -330.32522 0 Loop time of 0.44316 on 1 procs for 567 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 = -330.322425377 -330.325220335 -330.325220335 Force two-norm initial, final = 0.802938 1.09066e-10 Force max component initial, final = 0.724671 7.86113e-11 Final line search alpha, max atom move = 1 7.86113e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36099 | 0.36099 | 0.36099 | 0.0 | 81.46 Neigh | 0.028429 | 0.028429 | 0.028429 | 0.0 | 6.42 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 3.18 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.11 Other | | 0.03906 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522891 -330.36644 -330.36644 -221.15017 144.69724 -208.66405 -599.4837 -330.36644 0 1522900 -330.36876 -330.36876 21.802336 11.868159 62.150213 -8.6113654 -330.36876 0 1523000 -330.36949 -330.36949 -0.66163504 -2.8708037 2.3308934 -1.4449948 -330.36949 0 1523100 -330.3695 -330.3695 -0.25299986 -0.38998099 -0.18563828 -0.18338031 -330.3695 0 1523200 -330.3695 -330.3695 -0.30899329 0.0256652 -0.68166232 -0.27098276 -330.3695 0 1523300 -330.3695 -330.3695 0.02977586 0.030827232 0.035885218 0.02261513 -330.3695 0 1523400 -330.3695 -330.3695 -0.001188232 -0.0012836877 -0.0012626287 -0.0010183797 -330.3695 0 1523500 -330.3695 -330.3695 7.2497181e-07 -2.7351191e-07 1.6116222e-06 8.3680518e-07 -330.3695 0 1523600 -330.3695 -330.3695 1.8196246e-08 1.9931512e-07 -8.4557519e-07 7.0084881e-07 -330.3695 0 1523634 -330.3695 -330.3695 -3.2223308e-08 -9.9415876e-08 -2.4804657e-07 2.5079252e-07 -330.3695 0 Loop time of 0.549561 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366437921 -330.369499633 -330.369499633 Force two-norm initial, final = 0.832875 4.59849e-10 Force max component initial, final = 0.742648 3.10741e-10 Final line search alpha, max atom move = 1 3.10741e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45916 | 0.45916 | 0.45916 | 0.0 | 83.55 Neigh | 0.023551 | 0.023551 | 0.023551 | 0.0 | 4.29 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 3.04 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.12 Other | | 0.04935 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 63 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 : 1523634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523634 -330.40436 -330.40436 -204.24678 151.74064 -220.99249 -543.48848 -330.40436 0 1523700 -330.407 -330.407 -2.7767496 -1.0457203 -1.9886835 -5.2958449 -330.407 0 1523800 -330.40706 -330.40706 0.23534317 2.6499163 -2.6829881 0.73910126 -330.40706 0 1523900 -330.40707 -330.40707 -0.85761379 -0.62894771 -1.2901286 -0.65376506 -330.40707 0 1524000 -330.40707 -330.40707 0.16748046 0.084069478 0.12215399 0.29621791 -330.40707 0 1524100 -330.40707 -330.40707 0.052595931 0.065982816 0.071669472 0.020135506 -330.40707 0 1524200 -330.40707 -330.40707 -0.0011194955 -0.008679089 0.0088232403 -0.0035026378 -330.40707 0 1524300 -330.40707 -330.40707 0.0010222269 -0.00023911143 -0.0027504188 0.0060562111 -330.40707 0 1524400 -330.40707 -330.40707 -5.3842634e-07 -2.3679035e-05 -1.2443225e-05 3.4506981e-05 -330.40707 0 1524500 -330.40707 -330.40707 1.6174904e-07 2.8292671e-07 2.7522378e-07 -7.290338e-08 -330.40707 0 1524509 -330.40707 -330.40707 -2.2202439e-09 -1.7066231e-08 5.8976581e-08 -4.8571082e-08 -330.40707 0 Loop time of 0.653082 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.404359763 -330.407065445 -330.407065445 Force two-norm initial, final = 0.774595 9.84543e-11 Force max component initial, final = 0.673158 7.3047e-11 Final line search alpha, max atom move = 1 7.3047e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54392 | 0.54392 | 0.54392 | 0.0 | 83.29 Neigh | 0.029812 | 0.029812 | 0.029812 | 0.0 | 4.56 Comm | 0.020046 | 0.020046 | 0.020046 | 0.0 | 3.07 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.05837 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 73 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 : 1524509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524509 -330.42862 -330.42862 -151.31168 153.27327 -216.51284 -390.69547 -330.42862 0 1524600 -330.43022 -330.43022 7.2927692 24.805004 0.97670438 -3.9034003 -330.43022 0 1524700 -330.43023 -330.43023 -2.8852602 -0.83666691 -4.0417153 -3.7773985 -330.43023 0 1524800 -330.43024 -330.43024 -0.088648677 -0.32580909 0.085512795 -0.02564974 -330.43024 0 1524900 -330.43024 -330.43024 0.018783502 0.054571067 0.012060484 -0.010281046 -330.43024 0 1525000 -330.43024 -330.43024 -0.0084930998 -0.011485344 -0.0068948787 -0.0070990772 -330.43024 0 1525100 -330.43024 -330.43024 5.600143e-05 -0.0002321628 0.0027632725 -0.0023631054 -330.43024 0 1525200 -330.43024 -330.43024 0.00011726177 -7.5179302e-05 0.0001547008 0.00027226382 -330.43024 0 1525300 -330.43024 -330.43024 -4.048879e-07 -6.777125e-08 -6.1133053e-07 -5.3556192e-07 -330.43024 0 1525338 -330.43024 -330.43024 9.0028901e-09 2.2724443e-08 6.8809587e-09 -2.5967315e-09 -330.43024 0 Loop time of 0.659808 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 = -330.428616094 -330.430235426 -330.430235426 Force two-norm initial, final = 0.602125 4.41083e-11 Force max component initial, final = 0.483828 2.81283e-11 Final line search alpha, max atom move = 1 2.81283e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54617 | 0.54617 | 0.54617 | 0.0 | 82.78 Neigh | 0.031277 | 0.031277 | 0.031277 | 0.0 | 4.74 Comm | 0.020426 | 0.020426 | 0.020426 | 0.0 | 3.10 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06095 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525338 -330.43122 -330.43122 -47.538578 156.49771 -185.95047 -113.16298 -330.43122 0 1525400 -330.43154 -330.43154 7.4893228 12.439498 9.1147189 0.91375199 -330.43154 0 1525500 -330.43155 -330.43155 1.9601825 2.7882948 0.20394523 2.8883076 -330.43155 0 1525600 -330.43155 -330.43155 0.51634523 0.03637837 0.40442099 1.1082363 -330.43155 0 1525700 -330.43155 -330.43155 0.014438949 0.038057686 0.00042020541 0.0048389573 -330.43155 0 1525800 -330.43155 -330.43155 0.02555959 0.10340891 -0.005213326 -0.02151681 -330.43155 0 1525900 -330.43155 -330.43155 0.15494029 0.20908254 0.18069812 0.075040219 -330.43155 0 1526000 -330.43155 -330.43155 0.034835334 0.089268578 0.011638514 0.0035989087 -330.43155 0 1526100 -330.43155 -330.43155 0.0092591039 0.10184906 0.0717612 -0.14583295 -330.43155 0 1526200 -330.43155 -330.43155 0.00154028 -0.017358199 -0.0088239635 0.030803003 -330.43155 0 1526300 -330.43155 -330.43155 -0.0023311979 -0.0032894004 -0.002998199 -0.00070599418 -330.43155 0 1526400 -330.43155 -330.43155 -8.971413e-05 0.0016216319 -0.0018299579 -6.0816421e-05 -330.43155 0 1526500 -330.43155 -330.43155 1.9459663e-10 -1.9688595e-07 1.6132317e-07 3.6146572e-08 -330.43155 0 1526511 -330.43155 -330.43155 7.9774494e-07 5.207419e-07 8.7280483e-07 9.996881e-07 -330.43155 0 Loop time of 0.887973 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 = -330.431220584 -330.431550462 -330.431550462 Force two-norm initial, final = 0.337171 1.77903e-09 Force max component initial, final = 0.230246 1.23787e-09 Final line search alpha, max atom move = 1 1.23787e-09 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76118 | 0.76118 | 0.76118 | 0.0 | 85.72 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 1.70 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 2.96 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.13 Other | | 0.08401 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 1526511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526511 -330.40557 -330.40557 156.40128 211.21211 -132.87706 390.86879 -330.40557 0 1526600 -330.40704 -330.40704 0.57835456 -3.8531691 -1.2127955 6.8010283 -330.40704 0 1526700 -330.40705 -330.40705 1.7789311 4.3380259 3.2299848 -2.2312176 -330.40705 0 1526800 -330.40705 -330.40705 -0.26026756 -1.0240183 0.21753205 0.025683556 -330.40705 0 1526900 -330.40705 -330.40705 0.0039999688 0.046821853 0.069214146 -0.10403609 -330.40705 0 1527000 -330.40705 -330.40705 -0.020743792 -0.01819534 -0.0090729273 -0.034963109 -330.40705 0 1527058 -330.40705 -330.40705 -0.013582268 -0.014559069 -0.0091249558 -0.017062778 -330.40705 0 Loop time of 0.427661 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405571715 -330.407052565 -330.407052565 Force two-norm initial, final = 0.592448 3.0128e-05 Force max component initial, final = 0.483955 2.1124e-05 Final line search alpha, max atom move = 1 2.1124e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35477 | 0.35477 | 0.35477 | 0.0 | 82.96 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 4.70 Comm | 0.013236 | 0.013236 | 0.013236 | 0.0 | 3.10 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.03893 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 54 Dangerous builds = 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 : 1527058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527058 -330.3504 -330.3504 360.33492 251.16363 -81.439264 911.2804 -330.3504 0 1527100 -330.35635 -330.35635 35.12383 43.684496 22.834886 38.852108 -330.35635 0 1527200 -330.35649 -330.35649 1.3377803 2.1276915 4.0570163 -2.1713669 -330.35649 0 1527300 -330.3565 -330.3565 -0.32006537 -0.78845591 -0.0025967006 -0.1691435 -330.3565 0 1527400 -330.3565 -330.3565 0.48405779 0.45817811 0.22828655 0.76570871 -330.3565 0 1527500 -330.3565 -330.3565 0.37694603 0.48651764 0.10596418 0.53835625 -330.3565 0 1527600 -330.3565 -330.3565 -2.7201377e-06 -1.7398228e-05 -2.729193e-05 3.6529744e-05 -330.3565 0 1527700 -330.3565 -330.3565 -6.0578635e-06 -8.7906844e-06 -4.2283506e-06 -5.1545556e-06 -330.3565 0 1527720 -330.3565 -330.3565 6.3054467e-08 -3.1846136e-08 -1.3423793e-08 2.3443333e-07 -330.3565 0 Loop time of 0.530281 on 1 procs for 662 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350398009 -330.356501987 -330.356501987 Force two-norm initial, final = 1.21768 6.32746e-10 Force max component initial, final = 1.12844 2.90237e-10 Final line search alpha, max atom move = 1 2.90237e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43721 | 0.43721 | 0.43721 | 0.0 | 82.45 Neigh | 0.027257 | 0.027257 | 0.027257 | 0.0 | 5.14 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 3.12 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.13 Other | | 0.04843 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 66 Dangerous builds = 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 : 1527720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527720 -330.27548 -330.27548 455.52601 207.79489 -33.500133 1192.2833 -330.27548 0 1527800 -330.28512 -330.28512 -2.0379279 -20.160918 14.494959 -0.44782394 -330.28512 0 1527900 -330.28523 -330.28523 -2.4398599 -2.3426104 -0.90275495 -4.0742143 -330.28523 0 1528000 -330.28523 -330.28523 0.092936002 1.1921157 0.5737503 -1.487058 -330.28523 0 1528100 -330.28523 -330.28523 -0.27833459 -0.09994178 -0.66085805 -0.074203935 -330.28523 0 1528200 -330.28523 -330.28523 0.243883 0.13151071 0.21270138 0.38743692 -330.28523 0 1528300 -330.28523 -330.28523 -0.010419745 -0.0091609858 -0.011023312 -0.011074936 -330.28523 0 1528339 -330.28523 -330.28523 -0.0033297078 -0.0032857857 -0.0035008611 -0.0032024767 -330.28523 0 Loop time of 0.488521 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275476445 -330.285229212 -330.285229212 Force two-norm initial, final = 1.55697 8.15135e-06 Force max component initial, final = 1.47679 4.33817e-06 Final line search alpha, max atom move = 1 4.33817e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38691 | 0.38691 | 0.38691 | 0.0 | 79.20 Neigh | 0.044101 | 0.044101 | 0.044101 | 0.0 | 9.03 Comm | 0.015586 | 0.015586 | 0.015586 | 0.0 | 3.19 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.04128 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528339 -330.18977 -330.18977 488.54881 137.75843 4.4043052 1323.4837 -330.18977 0 1528400 -330.20113 -330.20113 -38.380295 -38.953641 -45.083487 -31.103757 -330.20113 0 1528500 -330.20132 -330.20132 0.12254136 1.1108149 -0.4208688 -0.32232202 -330.20132 0 1528600 -330.20132 -330.20132 -0.17450377 1.6208994 -1.0836101 -1.0608007 -330.20132 0 1528700 -330.20132 -330.20132 -0.10575769 0.40206232 -0.93017406 0.21083866 -330.20132 0 1528800 -330.20132 -330.20132 -0.0050667949 -0.02710573 -0.036036936 0.047942281 -330.20132 0 1528900 -330.20132 -330.20132 1.1803581e-05 0.00021339185 -0.0001638884 -1.4092714e-05 -330.20132 0 1529000 -330.20132 -330.20132 -9.8290541e-10 2.1271832e-08 -2.5638272e-08 1.4177234e-09 -330.20132 0 1529037 -330.20132 -330.20132 -3.1237396e-08 -7.5873806e-09 -2.6658439e-08 -5.9466368e-08 -330.20132 0 Loop time of 0.689611 on 1 procs for 698 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 = -330.189774334 -330.20132163 -330.20132163 Force two-norm initial, final = 1.71249 9.04882e-11 Force max component initial, final = 1.63982 7.3661e-11 Final line search alpha, max atom move = 1 7.3661e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55037 | 0.55037 | 0.55037 | 0.0 | 79.81 Neigh | 0.037815 | 0.037815 | 0.037815 | 0.0 | 5.48 Comm | 0.031506 | 0.031506 | 0.031506 | 0.0 | 4.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.10 Other | | 0.06909 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529037 -330.10038 -330.10038 485.70459 67.395373 27.963064 1361.7553 -330.10038 0 1529100 -330.11202 -330.11202 10.347419 28.879309 -0.10409384 2.2670418 -330.11202 0 1529200 -330.1122 -330.1122 -0.1102182 -1.0463863 0.40631165 0.30941999 -330.1122 0 1529300 -330.1122 -330.1122 0.43910185 1.029357 -0.290508 0.57845657 -330.1122 0 1529400 -330.1122 -330.1122 -0.17414774 -0.46799691 -0.089283336 0.03483703 -330.1122 0 1529500 -330.1122 -330.1122 -0.25979174 -0.35210744 -0.28781497 -0.13945282 -330.1122 0 1529600 -330.1122 -330.1122 0.0002397572 1.3865826e-05 -0.00011609435 0.00082150012 -330.1122 0 1529690 -330.1122 -330.1122 1.0964387e-06 9.9596632e-07 9.7692116e-07 1.3164287e-06 -330.1122 0 Loop time of 0.515705 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.100379964 -330.112202752 -330.112202752 Force two-norm initial, final = 1.75482 5.97938e-09 Force max component initial, final = 1.68782 1.63125e-09 Final line search alpha, max atom move = 1 1.63125e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41276 | 0.41276 | 0.41276 | 0.0 | 80.04 Neigh | 0.040845 | 0.040845 | 0.040845 | 0.0 | 7.92 Comm | 0.016608 | 0.016608 | 0.016608 | 0.0 | 3.22 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.11 Other | | 0.04481 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529690 -330.01274 -330.01274 465.02384 14.843798 42.163914 1338.0638 -330.01274 0 1529700 -330.02235 -330.02235 13.675968 -357.40967 193.18122 205.25635 -330.02235 0 1529800 -330.02375 -330.02375 4.0181805 6.6796652 2.3772185 2.9976579 -330.02375 0 1529900 -330.0238 -330.0238 -2.2593431 -2.42613 -3.5961492 -0.75575012 -330.0238 0 1530000 -330.0238 -330.0238 -0.57995011 0.28113757 -0.72041978 -1.3005681 -330.0238 0 1530100 -330.0238 -330.0238 -0.78535432 -0.23865917 -1.1914974 -0.92590642 -330.0238 0 1530200 -330.0238 -330.0238 -0.16478071 -0.30520253 0.069174326 -0.25831391 -330.0238 0 1530300 -330.0238 -330.0238 -0.056352571 -0.0058164497 -0.087696629 -0.075544633 -330.0238 0 1530400 -330.0238 -330.0238 -0.0043657342 0.048918537 -0.029985364 -0.032030376 -330.0238 0 1530500 -330.0238 -330.0238 -0.0058125628 -0.00071000087 -0.037394719 0.020667032 -330.0238 0 1530600 -330.0238 -330.0238 -0.00022015041 -4.4803952e-05 -0.0011126828 0.00049703548 -330.0238 0 1530627 -330.0238 -330.0238 0.0004634232 -0.0014957279 0.00068267978 0.0022033177 -330.0238 0 Loop time of 0.74067 on 1 procs for 937 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.012737967 -330.023801379 -330.023801379 Force two-norm initial, final = 1.72161 3.47135e-06 Force max component initial, final = 1.65904 2.73127e-06 Final line search alpha, max atom move = 1 2.73127e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60818 | 0.60818 | 0.60818 | 0.0 | 82.11 Neigh | 0.040019 | 0.040019 | 0.040019 | 0.0 | 5.40 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 3.16 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.06798 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530627 -329.93104 -329.93104 435.82335 -12.157958 51.632274 1267.9957 -329.93104 0 1530700 -329.94056 -329.94056 -18.721513 -25.498737 -53.35019 22.684389 -329.94056 0 1530800 -329.9407 -329.9407 0.40558446 0.40762727 0.4583424 0.35078372 -329.9407 0 1530900 -329.9407 -329.9407 0.50549104 -0.095647921 1.0444288 0.5676922 -329.9407 0 1531000 -329.9407 -329.9407 -0.17618421 -0.37399032 0.16562715 -0.32018945 -329.9407 0 1531100 -329.9407 -329.9407 -0.018002499 -0.022766102 -0.016530949 -0.014710446 -329.9407 0 1531172 -329.9407 -329.9407 -0.00098744807 0.0011710239 -0.0033846828 -0.00074868529 -329.9407 0 Loop time of 0.43363 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.931040365 -329.940700444 -329.940700444 Force two-norm initial, final = 1.63062 4.56818e-06 Force max component initial, final = 1.57272 4.19938e-06 Final line search alpha, max atom move = 1 4.19938e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34677 | 0.34677 | 0.34677 | 0.0 | 79.97 Neigh | 0.033851 | 0.033851 | 0.033851 | 0.0 | 7.81 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 3.21 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.03849 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531172 -329.8582 -329.8582 394.31125 -26.863591 53.124961 1156.6724 -329.8582 0 1531200 -329.86573 -329.86573 5.7563722 -5.1824167 -2.6156337 25.067167 -329.86573 0 1531300 -329.86605 -329.86605 -6.0382203 -3.6847058 -12.261938 -2.1680168 -329.86605 0 1531400 -329.86605 -329.86605 -0.062449219 -0.49486206 0.16348494 0.14402947 -329.86605 0 1531500 -329.86605 -329.86605 0.33042051 0.10338019 0.33264799 0.55523333 -329.86605 0 1531600 -329.86605 -329.86605 0.021102527 0.01391967 0.025976506 0.023411404 -329.86605 0 1531700 -329.86605 -329.86605 0.00072631134 0.0017844026 0.00026483272 0.00012969871 -329.86605 0 1531703 -329.86605 -329.86605 -0.00012686082 -5.6371575e-05 2.4546415e-05 -0.00034875731 -329.86605 0 Loop time of 0.435266 on 1 procs for 531 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85819678 -329.866052687 -329.866052687 Force two-norm initial, final = 1.48707 7.78993e-07 Force max component initial, final = 1.43514 4.32661e-07 Final line search alpha, max atom move = 1 4.32661e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34964 | 0.34964 | 0.34964 | 0.0 | 80.33 Neigh | 0.030992 | 0.030992 | 0.030992 | 0.0 | 7.12 Comm | 0.014111 | 0.014111 | 0.014111 | 0.0 | 3.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.11 Other | | 0.03991 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531703 -329.79544 -329.79544 336.51882 -44.960288 43.568341 1010.9484 -329.79544 0 1531800 -329.80131 -329.80131 -5.2356289 -12.304685 2.0919565 -5.4941586 -329.80131 0 1531900 -329.80134 -329.80134 0.52045224 0.37990338 0.62884978 0.55260355 -329.80134 0 1532000 -329.80135 -329.80135 0.55224414 0.68024698 0.41530674 0.5611787 -329.80135 0 1532100 -329.80135 -329.80135 0.022197364 0.014217862 0.026128576 0.026245654 -329.80135 0 1532200 -329.80135 -329.80135 3.9895268e-05 9.5787424e-05 -0.00034506287 0.00036896125 -329.80135 0 1532300 -329.80135 -329.80135 1.9270235e-07 8.1843191e-07 -1.0221674e-07 -1.3810811e-07 -329.80135 0 1532400 -329.80135 -329.80135 2.5868019e-07 6.4449242e-07 3.0970047e-07 -1.7815232e-07 -329.80135 0 1532447 -329.80135 -329.80135 -1.0788354e-08 3.4812746e-08 -2.5227022e-08 -4.1950785e-08 -329.80135 0 Loop time of 0.588259 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 = -329.795444446 -329.801345056 -329.801345056 Force two-norm initial, final = 1.29981 3.21336e-10 Force max component initial, final = 1.25474 6.17505e-11 Final line search alpha, max atom move = 1 6.17505e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47575 | 0.47575 | 0.47575 | 0.0 | 80.88 Neigh | 0.039661 | 0.039661 | 0.039661 | 0.0 | 6.74 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 3.21 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.11 Other | | 0.05317 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532447 -329.74273 -329.74273 270.48841 -61.829951 28.045214 845.24996 -329.74273 0 1532500 -329.7467 -329.7467 -4.5845646 -11.94123 -0.084727748 -1.7277358 -329.7467 0 1532600 -329.74681 -329.74681 -0.22201957 -0.11475381 -0.083579568 -0.46772535 -329.74681 0 1532700 -329.74681 -329.74681 -0.010677307 -0.6803432 0.13790905 0.51040223 -329.74681 0 1532800 -329.74681 -329.74681 -0.022827353 1.3662366 -0.35450744 -1.0802112 -329.74681 0 1532900 -329.74681 -329.74681 -0.041549886 -0.042275173 -0.041306545 -0.041067939 -329.74681 0 1533000 -329.74681 -329.74681 -0.001212078 0.0017478134 -0.0014393368 -0.0039447106 -329.74681 0 1533089 -329.74681 -329.74681 0.0028711949 0.002601292 0.0030953443 0.0029169484 -329.74681 0 Loop time of 0.517191 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.742728674 -329.746812398 -329.746812398 Force two-norm initial, final = 1.08778 6.96352e-06 Force max component initial, final = 1.04938 3.84368e-06 Final line search alpha, max atom move = 1 3.84368e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4225 | 0.4225 | 0.4225 | 0.0 | 81.69 Neigh | 0.029594 | 0.029594 | 0.029594 | 0.0 | 5.72 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 3.19 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.04786 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533089 -329.69973 -329.69973 208.31859 -63.319186 14.042103 674.23284 -329.69973 0 1533100 -329.70201 -329.70201 -26.948381 -16.133083 -6.3731919 -58.338868 -329.70201 0 1533200 -329.70231 -329.70231 2.5114661 0.41016282 1.4389466 5.6852887 -329.70231 0 1533300 -329.70232 -329.70232 -0.1699159 0.012812354 -0.10461902 -0.41794102 -329.70232 0 1533400 -329.70232 -329.70232 0.014502061 0.12791992 -0.028985603 -0.055428138 -329.70232 0 1533493 -329.70232 -329.70232 0.0021908669 0.0022534229 0.0021304109 0.0021887669 -329.70232 0 Loop time of 0.387837 on 1 procs for 404 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 = -329.699726185 -329.702318407 -329.702318407 Force two-norm initial, final = 0.86875 5.68294e-06 Force max component initial, final = 0.837257 2.79907e-06 Final line search alpha, max atom move = 1 2.79907e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2824 | 0.2824 | 0.2824 | 0.0 | 72.82 Neigh | 0.050574 | 0.050574 | 0.050574 | 0.0 | 13.04 Comm | 0.010821 | 0.010821 | 0.010821 | 0.0 | 2.79 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.10 Other | | 0.04359 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533493 -329.66649 -329.66649 156.2079 -42.417661 4.7680434 506.27331 -329.66649 0 1533500 -329.66747 -329.66747 -19.395371 -3.1237623 -5.2563648 -49.805986 -329.66747 0 1533600 -329.66794 -329.66794 3.7583633 7.7366302 8.4162103 -4.8777505 -329.66794 0 1533700 -329.66796 -329.66796 -0.33849752 -0.46535703 -0.20450769 -0.34562783 -329.66796 0 1533800 -329.66796 -329.66796 0.50363936 0.22368558 0.4615414 0.82569109 -329.66796 0 1533900 -329.66796 -329.66796 -0.053592436 -0.131866 0.12549459 -0.1544059 -329.66796 0 1534000 -329.66796 -329.66796 -0.027277528 -0.023992973 -0.031802656 -0.026036955 -329.66796 0 1534064 -329.66796 -329.66796 -0.0034912459 -0.0018238439 -0.0061966365 -0.0024532573 -329.66796 0 Loop time of 0.534631 on 1 procs for 571 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 = -329.666485421 -329.667956274 -329.667956274 Force two-norm initial, final = 0.651775 1.22575e-05 Force max component initial, final = 0.628798 7.69736e-06 Final line search alpha, max atom move = 1 7.69736e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43977 | 0.43977 | 0.43977 | 0.0 | 82.26 Neigh | 0.0236 | 0.0236 | 0.0236 | 0.0 | 4.41 Comm | 0.013921 | 0.013921 | 0.013921 | 0.0 | 2.60 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.11 Other | | 0.05666 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534064 -329.64355 -329.64355 111.21065 -8.4428297 0.028259231 342.04652 -329.64355 0 1534100 -329.64422 -329.64422 12.878093 30.569814 38.528426 -30.46396 -329.64422 0 1534200 -329.64424 -329.64424 0.20633339 0.52251556 0.25833355 -0.16184893 -329.64424 0 1534300 -329.64424 -329.64424 -0.24321768 -0.18312141 -0.55731792 0.010786292 -329.64424 0 1534332 -329.64424 -329.64424 -0.022175494 -0.022278346 -0.0029003134 -0.041347823 -329.64424 0 Loop time of 0.215188 on 1 procs for 268 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.643552777 -329.64423794 -329.64423794 Force two-norm initial, final = 0.43924 7.75268e-05 Force max component initial, final = 0.424884 5.13601e-05 Final line search alpha, max atom move = 1 5.13601e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1715 | 0.1715 | 0.1715 | 0.0 | 79.70 Neigh | 0.017199 | 0.017199 | 0.017199 | 0.0 | 7.99 Comm | 0.0069814 | 0.0069814 | 0.0069814 | 0.0 | 3.24 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.12 Other | | 0.0192 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1534332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534332 -329.63168 -329.63168 61.820744 11.327574 -1.4837278 175.61839 -329.63168 0 1534400 -329.63187 -329.63187 12.658015 8.7669018 17.202517 12.004626 -329.63187 0 1534500 -329.63187 -329.63187 -1.1071347 -2.2668674 -0.57398649 -0.48055019 -329.63187 0 1534600 -329.63187 -329.63187 -0.04313943 -0.068761355 -0.11253445 0.051877514 -329.63187 0 1534700 -329.63187 -329.63187 0.067803774 0.0038931887 0.0071859845 0.19233215 -329.63187 0 1534800 -329.63187 -329.63187 4.5994364e-06 -0.00013441675 0.00013234934 1.5865721e-05 -329.63187 0 1534900 -329.63187 -329.63187 1.5239322e-06 -3.2340839e-05 3.0999602e-05 5.9130343e-06 -329.63187 0 1534938 -329.63187 -329.63187 -7.9628111e-08 5.4484097e-06 -1.4514039e-06 -4.2358901e-06 -329.63187 0 Loop time of 0.448642 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631675464 -329.631869859 -329.631869859 Force two-norm initial, final = 0.226396 9.03367e-09 Force max component initial, final = 0.218172 6.76891e-09 Final line search alpha, max atom move = 1 6.76891e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38387 | 0.38387 | 0.38387 | 0.0 | 85.56 Neigh | 0.0072756 | 0.0072756 | 0.0072756 | 0.0 | 1.62 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.13 Other | | 0.0432 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1534938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534938 -329.63129 -329.63129 1.7714342 1.628514 -1.0732615 4.7590501 -329.63129 0 1535000 -329.6313 -329.6313 -0.30745501 -0.20336782 -0.44455072 -0.27444649 -329.6313 0 1535100 -329.6313 -329.6313 -0.1997891 -0.17122643 -0.16311966 -0.26502119 -329.6313 0 1535200 -329.6313 -329.6313 -0.14498179 -0.33136417 -0.048777872 -0.054803335 -329.6313 0 1535300 -329.6313 -329.6313 -0.030997189 0.062700204 -0.08688373 -0.06880804 -329.6313 0 1535400 -329.6313 -329.6313 0.080315609 0.077985933 0.067993613 0.094967281 -329.6313 0 1535500 -329.6313 -329.6313 -0.0057641831 -0.02204546 -0.016443283 0.021196193 -329.6313 0 1535600 -329.6313 -329.6313 0.00036155224 0.0015623015 0.0018042283 -0.0022818731 -329.6313 0 1535641 -329.6313 -329.6313 0.0020090389 0.00032818854 0.00014337003 0.0055555581 -329.6313 0 Loop time of 0.53391 on 1 procs for 703 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631288387 -329.631301996 -329.631301996 Force two-norm initial, final = 0.0167578 1.13111e-05 Force max component initial, final = 0.00616485 6.9021e-06 Final line search alpha, max atom move = 1 6.9021e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46105 | 0.46105 | 0.46105 | 0.0 | 86.35 Neigh | 0.0037701 | 0.0037701 | 0.0037701 | 0.0 | 0.71 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 2.98 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.13 Other | | 0.05242 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1535641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535641 -329.64238 -329.64238 -57.239939 -10.570452 -0.20163192 -160.94773 -329.64238 0 1535700 -329.64255 -329.64255 -0.26935474 -0.084972746 -3.8805558 3.1574643 -329.64255 0 1535800 -329.64255 -329.64255 -0.13527764 -0.13438106 -0.127581 -0.14387085 -329.64255 0 1535900 -329.64255 -329.64255 0.025920683 0.041515094 0.18416449 -0.14791753 -329.64255 0 1535929 -329.64255 -329.64255 -0.021693129 -0.0092458375 -0.028880454 -0.026953096 -329.64255 0 Loop time of 0.230022 on 1 procs for 288 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.642383902 -329.642550706 -329.642550706 Force two-norm initial, final = 0.207351 5.3039e-05 Force max component initial, final = 0.199958 3.58781e-05 Final line search alpha, max atom move = 1 3.58781e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18982 | 0.18982 | 0.18982 | 0.0 | 82.52 Neigh | 0.011251 | 0.011251 | 0.011251 | 0.0 | 4.89 Comm | 0.0072253 | 0.0072253 | 0.0072253 | 0.0 | 3.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.12 Other | | 0.0214 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1535929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535929 -329.66459 -329.66459 -102.67853 4.8842755 -0.48094192 -312.43892 -329.66459 0 1536000 -329.66519 -329.66519 4.8107918 6.6007331 9.4343383 -1.6026961 -329.66519 0 1536100 -329.6652 -329.6652 -0.57720186 -1.4059292 -1.3533192 1.0276428 -329.6652 0 1536200 -329.6652 -329.6652 -0.21092553 -0.19886033 -0.019063018 -0.41485324 -329.6652 0 1536300 -329.6652 -329.6652 0.22015869 0.24079729 0.17758666 0.24209213 -329.6652 0 1536400 -329.6652 -329.6652 0.010685623 0.0087507835 0.016392383 0.006913701 -329.6652 0 1536477 -329.6652 -329.6652 -0.00075510107 -0.00097105845 -0.00059486325 -0.00069938151 -329.6652 0 Loop time of 0.430283 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.664587056 -329.665197158 -329.665197158 Force two-norm initial, final = 0.40118 1.71863e-06 Force max component initial, final = 0.388147 1.20622e-06 Final line search alpha, max atom move = 1 1.20622e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3591 | 0.3591 | 0.3591 | 0.0 | 83.46 Neigh | 0.01622 | 0.01622 | 0.01622 | 0.0 | 3.77 Comm | 0.013414 | 0.013414 | 0.013414 | 0.0 | 3.12 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.12 Other | | 0.04094 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1536477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536477 -329.69725 -329.69725 -140.30827 36.508475 -3.3594224 -454.07386 -329.69725 0 1536500 -329.69848 -329.69848 -12.585365 2.1682722 -5.5032958 -34.42107 -329.69848 0 1536600 -329.69856 -329.69856 -1.4442054 -1.326962 -0.18361272 -2.8220414 -329.69856 0 1536700 -329.69856 -329.69856 0.61364817 0.22940304 0.68779528 0.92374619 -329.69856 0 1536800 -329.69856 -329.69856 0.34566012 0.24873902 -0.018174749 0.8064161 -329.69856 0 1536900 -329.69856 -329.69856 -0.24702066 -0.13154346 -0.27392842 -0.33559008 -329.69856 0 1537000 -329.69856 -329.69856 -0.34112129 -0.017625263 -0.45493504 -0.55080356 -329.69856 0 1537100 -329.69856 -329.69856 -0.069903194 -0.036766275 -0.11231405 -0.060629253 -329.69856 0 1537200 -329.69856 -329.69856 0.0021025512 0.057077797 0.062765803 -0.11353595 -329.69856 0 1537255 -329.69856 -329.69856 0.0007965005 0.00097662404 0.00092685416 0.0004860233 -329.69856 0 Loop time of 0.592771 on 1 procs for 778 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.697250484 -329.698560399 -329.698560399 Force two-norm initial, final = 0.584616 1.86905e-06 Force max component initial, final = 0.564048 1.21293e-06 Final line search alpha, max atom move = 1 1.21293e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49044 | 0.49044 | 0.49044 | 0.0 | 82.74 Neigh | 0.028065 | 0.028065 | 0.028065 | 0.0 | 4.73 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 3.13 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.13 Other | | 0.05481 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537255 -329.73989 -329.73989 -183.33313 56.109691 -10.438169 -595.67091 -329.73989 0 1537300 -329.74213 -329.74213 -1.3895457 -18.474493 4.0609419 10.244914 -329.74213 0 1537400 -329.74219 -329.74219 -0.78719452 -0.96589079 -3.7781513 2.3824585 -329.74219 0 1537500 -329.7422 -329.7422 0.65590735 0.74559573 1.2235354 -0.0014090892 -329.7422 0 1537600 -329.7422 -329.7422 0.43884317 0.4354155 0.038493546 0.84262047 -329.7422 0 1537700 -329.7422 -329.7422 -0.011770572 -0.060525426 0.13064239 -0.10542868 -329.7422 0 1537800 -329.7422 -329.7422 0.00017887746 -0.03371539 -0.0042608197 0.038512842 -329.7422 0 1537900 -329.7422 -329.7422 0.0031234211 0.0059866626 0.0070395868 -0.003655986 -329.7422 0 1538000 -329.7422 -329.7422 -0.0011668826 -0.00032334371 -0.0020389198 -0.0011383842 -329.7422 0 1538100 -329.7422 -329.7422 5.1996285e-08 2.4903464e-07 -1.9879331e-07 1.0574753e-07 -329.7422 0 1538187 -329.7422 -329.7422 -6.4614901e-10 1.0476091e-09 -1.330123e-09 -1.6559331e-09 -329.7422 0 Loop time of 0.722844 on 1 procs for 932 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 = -329.739894534 -329.742198222 -329.742198222 Force two-norm initial, final = 0.767639 1.82872e-11 Force max component initial, final = 0.739842 4.93271e-12 Final line search alpha, max atom move = 1 4.93271e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59847 | 0.59847 | 0.59847 | 0.0 | 82.79 Neigh | 0.029223 | 0.029223 | 0.029223 | 0.0 | 4.04 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 3.12 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07154 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 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 : 1538187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538187 -329.79259 -329.79259 -236.84731 52.348674 -22.267523 -740.62309 -329.79259 0 1538200 -329.79583 -329.79583 -78.992415 -6.1790903 -36.248895 -194.54926 -329.79583 0 1538300 -329.79623 -329.79623 -1.9091523 -17.154291 2.220515 9.206319 -329.79623 0 1538400 -329.79623 -329.79623 -0.12283546 0.22880546 -0.27767604 -0.31963581 -329.79623 0 1538500 -329.79623 -329.79623 -0.10544408 -0.014929928 -0.1524143 -0.14898801 -329.79623 0 1538600 -329.79623 -329.79623 -0.003033567 0.044181399 -0.061616977 0.0083348773 -329.79623 0 1538700 -329.79623 -329.79623 -0.00060026513 -0.00068355717 -0.00068610426 -0.00043113396 -329.79623 0 1538800 -329.79623 -329.79623 1.8202433e-07 -1.3639237e-06 -3.214464e-08 1.9421413e-06 -329.79623 0 1538900 -329.79623 -329.79623 -2.5921071e-08 3.7760275e-08 -3.0713018e-07 1.9160669e-07 -329.79623 0 1538928 -329.79623 -329.79623 4.0781592e-08 4.5415473e-08 4.5730103e-08 3.11992e-08 -329.79623 0 Loop time of 0.778778 on 1 procs for 741 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792590055 -329.796232851 -329.796232851 Force two-norm initial, final = 0.95261 9.8012e-11 Force max component initial, final = 0.919718 5.67764e-11 Final line search alpha, max atom move = 1 5.67764e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65355 | 0.65355 | 0.65355 | 0.0 | 83.92 Neigh | 0.032257 | 0.032257 | 0.032257 | 0.0 | 4.14 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 2.45 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.09 Other | | 0.07276 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538928 -329.85591 -329.85591 -295.60982 32.272256 -36.573975 -882.52773 -329.85591 0 1539000 -329.86111 -329.86111 42.960137 36.336001 17.38085 75.163561 -329.86111 0 1539100 -329.86121 -329.86121 0.88686926 2.9619338 -0.3749105 0.073584452 -329.86121 0 1539200 -329.86121 -329.86121 -0.34970771 -0.44313238 0.10065294 -0.70664368 -329.86121 0 1539300 -329.86121 -329.86121 0.38725978 0.81667782 0.53801471 -0.19291319 -329.86121 0 1539400 -329.86121 -329.86121 0.59378387 0.94297346 -0.34444822 1.1828264 -329.86121 0 1539500 -329.86121 -329.86121 0.17131492 0.28963109 0.28543744 -0.061123754 -329.86121 0 1539600 -329.86121 -329.86121 0.073599547 0.061354986 0.076940455 0.082503201 -329.86121 0 1539700 -329.86121 -329.86121 -0.0011278165 -0.0052209919 -0.0021493188 0.003986861 -329.86121 0 1539800 -329.86121 -329.86121 -1.4097595e-05 -0.00031919503 -0.00027085167 0.00054775392 -329.86121 0 1539900 -329.86121 -329.86121 9.4752121e-08 2.9026667e-08 1.872893e-07 6.7940401e-08 -329.86121 0 1539943 -329.86121 -329.86121 -5.6761445e-09 5.0650492e-08 -2.4900159e-08 -4.2778766e-08 -329.86121 0 Loop time of 1.44703 on 1 procs for 1015 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.855906354 -329.861207047 -329.861207047 Force two-norm initial, final = 1.13331 1.01182e-10 Force max component initial, final = 1.09569 6.28579e-11 Final line search alpha, max atom move = 1 6.28579e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1313 | 1.1313 | 1.1313 | 0.0 | 78.18 Neigh | 0.086649 | 0.086649 | 0.086649 | 0.0 | 5.99 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 2.63 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.07 Other | | 0.1898 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539943 -329.93029 -329.93029 -346.12721 12.247028 -46.948506 -1003.6801 -329.93029 0 1540000 -329.93719 -329.93719 -16.277319 -29.440534 -10.729553 -8.6618709 -329.93719 0 1540100 -329.93735 -329.93735 2.1379387 4.3583038 -1.2052607 3.2607732 -329.93735 0 1540200 -329.93735 -329.93735 0.28674236 0.66936694 0.35980094 -0.16894081 -329.93735 0 1540300 -329.93735 -329.93735 -0.23260111 -0.60747267 1.104619 -1.1949497 -329.93735 0 1540400 -329.93735 -329.93735 -0.011841841 0.049656366 -0.079609486 -0.0055724016 -329.93735 0 1540500 -329.93735 -329.93735 -0.00068147085 0.0043908838 -0.0065938572 0.00015856092 -329.93735 0 1540600 -329.93735 -329.93735 -0.0001072822 0.00086722404 -0.00087894881 -0.00031012183 -329.93735 0 1540700 -329.93735 -329.93735 1.3124325e-05 -1.1106433e-06 2.9171997e-05 1.131162e-05 -329.93735 0 1540769 -329.93735 -329.93735 2.1370176e-09 -1.7139724e-08 -1.6785194e-08 4.033597e-08 -329.93735 0 Loop time of 0.644091 on 1 procs for 826 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.930285719 -329.93735089 -329.93735089 Force two-norm initial, final = 1.28873 6.24587e-11 Force max component initial, final = 1.24575 5.00713e-11 Final line search alpha, max atom move = 1 5.00713e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5224 | 0.5224 | 0.5224 | 0.0 | 81.11 Neigh | 0.039983 | 0.039983 | 0.039983 | 0.0 | 6.21 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 3.39 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.12 Other | | 0.05891 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540769 -330.01479 -330.01479 -375.70396 3.0926602 -47.37794 -1082.8266 -330.01479 0 1540800 -330.02294 -330.02294 19.257247 16.983838 12.653422 28.134481 -330.02294 0 1540900 -330.02335 -330.02335 1.0959753 2.1552814 -0.56543022 1.6980747 -330.02335 0 1541000 -330.02336 -330.02336 -0.0072983429 2.2708024 -1.6307919 -0.66190559 -330.02336 0 1541100 -330.02336 -330.02336 0.093748211 0.27394943 0.119401 -0.1121058 -330.02336 0 1541200 -330.02336 -330.02336 -0.33112345 -0.42449582 -0.2369731 -0.33190143 -330.02336 0 1541300 -330.02336 -330.02336 -0.002437926 -0.0072759158 -0.0026515805 0.0026137183 -330.02336 0 1541400 -330.02336 -330.02336 3.7280263e-06 8.9117919e-05 9.9119106e-05 -0.00017705295 -330.02336 0 1541500 -330.02336 -330.02336 7.2062877e-06 3.7047368e-05 -2.061051e-05 5.1820051e-06 -330.02336 0 1541561 -330.02336 -330.02336 9.3056317e-08 -2.8590613e-08 7.9843963e-08 2.279156e-07 -330.02336 0 Loop time of 0.638767 on 1 procs for 792 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 = -330.014792265 -330.023364302 -330.023364302 Force two-norm initial, final = 1.39141 3.04997e-10 Force max component initial, final = 1.34354 2.82841e-10 Final line search alpha, max atom move = 1 2.82841e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51184 | 0.51184 | 0.51184 | 0.0 | 80.13 Neigh | 0.047531 | 0.047531 | 0.047531 | 0.0 | 7.44 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 3.25 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.05768 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541561 -330.10624 -330.10624 -386.32922 -7.4248046 -39.355689 -1112.2072 -330.10624 0 1541600 -330.11542 -330.11542 -37.857314 -75.467092 18.486055 -56.590907 -330.11542 0 1541700 -330.1158 -330.1158 -0.39490656 4.6612256 2.4520132 -8.2979585 -330.1158 0 1541800 -330.11581 -330.11581 1.1011706 0.77324496 2.1754453 0.35482152 -330.11581 0 1541900 -330.11581 -330.11581 -0.16008422 -0.54547565 -0.14835862 0.21358161 -330.11581 0 1542000 -330.11581 -330.11581 0.010738682 0.0079416756 0.019603611 0.0046707584 -330.11581 0 1542100 -330.11581 -330.11581 1.8068228e-05 1.0042975e-05 -0.00013731695 0.00018147866 -330.11581 0 1542125 -330.11581 -330.11581 -0.00036805781 -0.00071695748 -0.00011415308 -0.00027306287 -330.11581 0 Loop time of 0.811803 on 1 procs for 564 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 = -330.106240162 -330.115807644 -330.115807644 Force two-norm initial, final = 1.43105 9.83992e-07 Force max component initial, final = 1.37952 8.88763e-07 Final line search alpha, max atom move = 1 8.88763e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64965 | 0.64965 | 0.64965 | 0.0 | 80.02 Neigh | 0.051575 | 0.051575 | 0.051575 | 0.0 | 6.35 Comm | 0.048842 | 0.048842 | 0.048842 | 0.0 | 6.02 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.06106 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542125 -330.19964 -330.19964 -385.95524 -36.610406 -27.066042 -1094.1893 -330.19964 0 1542200 -330.20941 -330.20941 -20.787101 55.891324 -25.390664 -92.861963 -330.20941 0 1542300 -330.20955 -330.20955 4.3364387 3.1404103 4.2251257 5.6437801 -330.20955 0 1542400 -330.20956 -330.20956 1.2265947 -0.45960977 1.0240173 3.1153765 -330.20956 0 1542500 -330.20956 -330.20956 -0.59819022 0.32534169 -1.0448782 -1.0750342 -330.20956 0 1542600 -330.20956 -330.20956 0.00077738333 0.0023887604 0.0050267794 -0.0050833898 -330.20956 0 1542617 -330.20956 -330.20956 0.0037728556 0.029355726 -0.021460429 0.0034232698 -330.20956 0 Loop time of 0.443134 on 1 procs for 492 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 = -330.199640102 -330.209558518 -330.209558518 Force two-norm initial, final = 1.41071 4.64232e-05 Force max component initial, final = 1.35671 3.63781e-05 Final line search alpha, max atom move = 1 3.63781e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34533 | 0.34533 | 0.34533 | 0.0 | 77.93 Neigh | 0.040423 | 0.040423 | 0.040423 | 0.0 | 9.12 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 3.46 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.04142 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542617 -330.28885 -330.28885 -369.90168 -80.576956 -7.9776516 -1021.1504 -330.28885 0 1542700 -330.29811 -330.29811 -13.318253 -18.07418 -13.471035 -8.4095443 -330.29811 0 1542800 -330.2982 -330.2982 2.8948071 4.1092567 8.6214591 -4.0462946 -330.2982 0 1542900 -330.2982 -330.2982 -1.3285362 0.10445274 -2.9375956 -1.1524659 -330.2982 0 1543000 -330.2982 -330.2982 -0.15578687 0.026126416 -0.17942642 -0.3140606 -330.2982 0 1543100 -330.2982 -330.2982 0.020526739 0.022508609 0.015354816 0.023716791 -330.2982 0 1543200 -330.2982 -330.2982 0.0028340337 0.0021613963 0.0041855191 0.0021551856 -330.2982 0 1543300 -330.2982 -330.2982 1.2030794e-05 3.3648034e-05 -5.8429727e-05 6.0874076e-05 -330.2982 0 1543314 -330.2982 -330.2982 1.2229648e-05 4.6581677e-05 -2.0694759e-05 1.0802027e-05 -330.2982 0 Loop time of 0.575007 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.288848402 -330.298203528 -330.298203528 Force two-norm initial, final = 1.32147 6.63181e-08 Force max component initial, final = 1.26573 5.77084e-08 Final line search alpha, max atom move = 1 5.77084e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45811 | 0.45811 | 0.45811 | 0.0 | 79.67 Neigh | 0.043725 | 0.043725 | 0.043725 | 0.0 | 7.60 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.05326 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543314 -330.36647 -330.36647 -321.98997 -121.05453 24.032379 -868.94776 -330.36647 0 1543400 -330.37393 -330.37393 3.3011473 -4.0644693 6.2317841 7.7361271 -330.37393 0 1543500 -330.37397 -330.37397 0.85143726 -1.2597536 1.649037 2.1650284 -330.37397 0 1543600 -330.37397 -330.37397 -0.38045169 0.041224773 -1.0517518 -0.13082799 -330.37397 0 1543700 -330.37397 -330.37397 0.27987755 0.21250056 0.36308232 0.26404977 -330.37397 0 1543800 -330.37397 -330.37397 -0.073490433 -0.022329717 -0.044179158 -0.15396243 -330.37397 0 1543900 -330.37397 -330.37397 0.018680456 0.031791794 0.0063071008 0.017942472 -330.37397 0 1544000 -330.37397 -330.37397 -0.00013469833 -0.0026926382 0.012481369 -0.010192825 -330.37397 0 1544033 -330.37397 -330.37397 -0.012556378 -0.014678992 -0.0082385822 -0.01475156 -330.37397 0 Loop time of 0.696771 on 1 procs for 719 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 = -330.366474686 -330.373973731 -330.373973731 Force two-norm initial, final = 1.1333 2.78181e-05 Force max component initial, final = 1.07673 1.82834e-05 Final line search alpha, max atom move = 1 1.82834e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53215 | 0.53215 | 0.53215 | 0.0 | 76.37 Neigh | 0.044044 | 0.044044 | 0.044044 | 0.0 | 6.32 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 5.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.08414 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 88 Dangerous builds = 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 : 1544033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544033 -330.4244 -330.4244 -226.6888 -140.55585 67.465627 -606.97616 -330.4244 0 1544100 -330.42856 -330.42856 6.5055372 23.982182 4.02939 -8.4949601 -330.42856 0 1544200 -330.42866 -330.42866 -1.8582947 -1.1176522 -1.0795958 -3.3776361 -330.42866 0 1544300 -330.42867 -330.42867 -1.4188692 -2.2431321 0.060427541 -2.0739029 -330.42867 0 1544400 -330.42867 -330.42867 0.85120011 1.0423465 0.826989 0.68426479 -330.42867 0 1544500 -330.42867 -330.42867 -0.0044049173 -0.048776435 -0.018794475 0.054356158 -330.42867 0 1544600 -330.42867 -330.42867 0.01254146 0.010142487 0.0078835845 0.019598309 -330.42867 0 1544700 -330.42867 -330.42867 -0.00069480363 -0.0010344841 -0.00014487885 -0.00090504798 -330.42867 0 1544800 -330.42867 -330.42867 1.4048401e-06 1.3778546e-06 1.352784e-06 1.4838815e-06 -330.42867 0 1544865 -330.42867 -330.42867 4.5873688e-07 5.2010665e-07 4.871608e-07 3.689432e-07 -330.42867 0 Loop time of 0.722104 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424400796 -330.428665626 -330.428665626 Force two-norm initial, final = 0.809398 9.94577e-10 Force max component initial, final = 0.751909 6.44136e-10 Final line search alpha, max atom move = 1 6.44136e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58792 | 0.58792 | 0.58792 | 0.0 | 81.42 Neigh | 0.038666 | 0.038666 | 0.038666 | 0.0 | 5.35 Comm | 0.023536 | 0.023536 | 0.023536 | 0.0 | 3.26 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.13 Other | | 0.07091 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544865 -330.4564 -330.4564 -92.770287 -133.86649 113.8597 -258.30406 -330.4564 0 1544900 -330.45732 -330.45732 -2.5269943 6.856224 -22.300078 7.8628706 -330.45732 0 1545000 -330.45739 -330.45739 -1.2523656 -2.4528733 -0.49684573 -0.80737772 -330.45739 0 1545100 -330.45739 -330.45739 -1.8783572 -1.9879886 -4.3978839 0.75080082 -330.45739 0 1545200 -330.45739 -330.45739 -0.53019562 -0.31406851 -0.86081048 -0.41570787 -330.45739 0 1545300 -330.45739 -330.45739 -0.4508959 -0.37693981 -0.60589583 -0.36985205 -330.45739 0 1545400 -330.45739 -330.45739 -0.17792297 -0.073700213 -0.33180266 -0.12826605 -330.45739 0 1545500 -330.45739 -330.45739 -0.26682009 -0.72850088 -0.034770171 -0.037189214 -330.45739 0 1545600 -330.45739 -330.45739 -0.0092037302 0.016570415 0.0041968488 -0.048378454 -330.45739 0 1545700 -330.45739 -330.45739 0.00013599492 -0.00046593489 -0.00077716569 0.0016510853 -330.45739 0 1545800 -330.45739 -330.45739 4.8741134e-05 -3.3962135e-06 0.00021350534 -6.3885721e-05 -330.45739 0 1545872 -330.45739 -330.45739 6.377832e-08 3.6803821e-07 -5.6695347e-07 3.9025022e-07 -330.45739 0 Loop time of 0.918178 on 1 procs for 1007 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 = -330.456403597 -330.457388416 -330.457388416 Force two-norm initial, final = 0.401254 1.25731e-09 Force max component initial, final = 0.319913 7.01974e-10 Final line search alpha, max atom move = 1 7.01974e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76089 | 0.76089 | 0.76089 | 0.0 | 82.87 Neigh | 0.025356 | 0.025356 | 0.025356 | 0.0 | 2.76 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 4.39 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.12 Other | | 0.09031 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 64 Dangerous builds = 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 : 1545872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545872 -330.46067 -330.46067 50.346455 -128.9257 171.26455 108.70051 -330.46067 0 1545900 -330.46088 -330.46088 3.7219842 -21.268303 16.747251 15.687005 -330.46088 0 1546000 -330.4609 -330.4609 -0.12109767 -0.10631545 -0.05810606 -0.19887149 -330.4609 0 1546100 -330.4609 -330.4609 -0.39117449 -0.64540593 0.1723272 -0.70044475 -330.4609 0 1546200 -330.4609 -330.4609 -0.3323515 -0.70271378 -0.45328968 0.15894894 -330.4609 0 1546300 -330.4609 -330.4609 0.026503286 0.025299245 0.0094558402 0.044754773 -330.4609 0 1546400 -330.4609 -330.4609 0.00050545349 0.00057201552 0.00029857775 0.00064576722 -330.4609 0 1546500 -330.4609 -330.4609 6.6052336e-06 1.9996888e-06 1.418282e-05 3.633192e-06 -330.4609 0 1546564 -330.4609 -330.4609 1.4705976e-06 3.5471688e-05 -2.7188103e-05 -3.8717924e-06 -330.4609 0 Loop time of 0.64892 on 1 procs for 692 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.46066639 -330.46089674 -330.46089674 Force two-norm initial, final = 0.302414 5.57926e-08 Force max component initial, final = 0.212093 4.39394e-08 Final line search alpha, max atom move = 1 4.39394e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55227 | 0.55227 | 0.55227 | 0.0 | 85.11 Neigh | 0.011948 | 0.011948 | 0.011948 | 0.0 | 1.84 Comm | 0.019075 | 0.019075 | 0.019075 | 0.0 | 2.94 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.13 Other | | 0.06464 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 1546564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546564 -330.44056 -330.44056 160.46124 -144.39084 219.44433 406.33024 -330.44056 0 1546600 -330.44197 -330.44197 -21.721805 -39.031952 -0.23855296 -25.89491 -330.44197 0 1546700 -330.44202 -330.44202 -0.1894273 -0.49225676 -0.10720844 0.031183314 -330.44202 0 1546800 -330.44202 -330.44202 0.12952091 -0.47008095 0.69751553 0.16112814 -330.44202 0 1546900 -330.44202 -330.44202 0.017098129 0.022821302 0.016302316 0.012170769 -330.44202 0 1547000 -330.44202 -330.44202 -0.0021834169 0.0086062822 0.0046785265 -0.019835059 -330.44202 0 1547028 -330.44202 -330.44202 0.0027711199 -0.0091344594 0.019917736 -0.002469917 -330.44202 0 Loop time of 0.534757 on 1 procs for 464 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440564487 -330.442024202 -330.442024202 Force two-norm initial, final = 0.618045 2.76946e-05 Force max component initial, final = 0.503218 2.4665e-05 Final line search alpha, max atom move = 1 2.4665e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45257 | 0.45257 | 0.45257 | 0.0 | 84.63 Neigh | 0.028591 | 0.028591 | 0.028591 | 0.0 | 5.35 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 2.51 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.03961 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547028 -330.40424 -330.40424 209.08217 -163.92817 231.61299 559.56169 -330.40424 0 1547100 -330.40676 -330.40676 -8.9144103 -26.039439 1.6987606 -2.4025523 -330.40676 0 1547200 -330.40679 -330.40679 -0.16233486 -0.095794332 -0.64113901 0.24992875 -330.40679 0 1547300 -330.40679 -330.40679 0.059503857 0.074386021 0.12409024 -0.019964686 -330.40679 0 1547400 -330.40679 -330.40679 0.00028349075 0.00083829521 0.00090146252 -0.00088928548 -330.40679 0 1547500 -330.40679 -330.40679 -7.9367275e-08 1.0367018e-06 -1.4398609e-06 1.6505723e-07 -330.40679 0 1547600 -330.40679 -330.40679 8.4977906e-09 4.9462144e-08 -1.9533867e-08 -4.4349057e-09 -330.40679 0 1547615 -330.40679 -330.40679 -1.9690194e-09 -1.5268454e-09 -1.1872209e-09 -3.1929917e-09 -330.40679 0 Loop time of 0.527131 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.404241854 -330.406788364 -330.406788364 Force two-norm initial, final = 0.804303 1.35633e-11 Force max component initial, final = 0.693065 3.9542e-12 Final line search alpha, max atom move = 1 3.9542e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43169 | 0.43169 | 0.43169 | 0.0 | 81.89 Neigh | 0.02569 | 0.02569 | 0.02569 | 0.0 | 4.87 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.21 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.13 Other | | 0.05202 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547615 -330.4455 -330.4455 -169.48494 -33.406322 -3.4832601 -471.56522 -330.4455 0 1547700 -330.44759 -330.44759 -25.924986 -13.318832 -48.895346 -15.56078 -330.44759 0 1547800 -330.44761 -330.44761 -1.8618343 -2.8909955 -3.5018388 0.80733142 -330.44761 0 1547900 -330.44761 -330.44761 0.19438285 0.10828559 0.19322466 0.2816383 -330.44761 0 1548000 -330.44761 -330.44761 0.10016521 0.078195115 0.097235234 0.1250653 -330.44761 0 1548098 -330.44761 -330.44761 0.0037793096 0.031439837 -0.0047794757 -0.015322433 -330.44761 0 Loop time of 0.446812 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445496661 -330.447611876 -330.447611876 Force two-norm initial, final = 0.611489 4.70595e-05 Force max component initial, final = 0.584155 3.89402e-05 Final line search alpha, max atom move = 1 3.89402e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35175 | 0.35175 | 0.35175 | 0.0 | 78.72 Neigh | 0.036837 | 0.036837 | 0.036837 | 0.0 | 8.24 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 3.33 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.13 Other | | 0.04267 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548098 -330.40503 -330.40503 199.22669 -185.36994 237.63156 545.41844 -330.40503 0 1548100 -330.40529 -330.40529 -14.013214 24.616071 23.334212 -89.989926 -330.40529 0 1548200 -330.40746 -330.40746 0.33598432 -2.4067491 2.4756516 0.93905039 -330.40746 0 1548300 -330.40747 -330.40747 -0.2438192 -1.1920321 -0.66290557 1.12348 -330.40747 0 1548400 -330.40747 -330.40747 -0.50530228 -0.41568454 -0.41024582 -0.68997647 -330.40747 0 1548500 -330.40747 -330.40747 -0.0022607154 -0.0048608357 -0.012612976 0.010691665 -330.40747 0 1548600 -330.40747 -330.40747 -2.7055792e-06 0.0036513308 -0.0031579307 -0.00050151681 -330.40747 0 1548700 -330.40747 -330.40747 3.0697361e-07 -1.4195138e-06 2.2778986e-06 6.2536074e-08 -330.40747 0 1548800 -330.40747 -330.40747 -4.6683591e-08 -1.080581e-08 -1.2864849e-07 -5.9647176e-10 -330.40747 0 1548900 -330.40747 -330.40747 4.2138135e-11 -1.6524617e-09 -4.3626077e-10 2.2151369e-09 -330.40747 0 1548914 -330.40747 -330.40747 -4.9447425e-10 8.8105317e-09 -2.734927e-10 -1.0020462e-08 -330.40747 0 Loop time of 0.740872 on 1 procs for 816 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405025874 -330.407467348 -330.407467348 Force two-norm initial, final = 0.798196 1.7838e-11 Force max component initial, final = 0.675554 1.24094e-11 Final line search alpha, max atom move = 1 1.24094e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61363 | 0.61363 | 0.61363 | 0.0 | 82.82 Neigh | 0.027896 | 0.027896 | 0.027896 | 0.0 | 3.77 Comm | 0.023502 | 0.023502 | 0.023502 | 0.0 | 3.17 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.13 Other | | 0.07468 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 1548914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548914 -330.36017 -330.36017 197.08934 -174.50302 214.30275 551.46829 -330.36017 0 1549000 -330.36256 -330.36256 -19.980427 -55.535033 -17.964831 13.558583 -330.36256 0 1549100 -330.36258 -330.36258 -0.32427363 -0.34816608 -0.30943356 -0.31522126 -330.36258 0 1549200 -330.36258 -330.36258 -0.068082143 0.013927655 -0.28510706 0.066932971 -330.36258 0 1549300 -330.36258 -330.36258 0.00016893364 -0.010282493 0.00297435 0.0078149435 -330.36258 0 1549332 -330.36258 -330.36258 0.00043150195 0.0013602529 0.0005486366 -0.00061438365 -330.36258 0 Loop time of 0.718895 on 1 procs for 418 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360168241 -330.362577456 -330.362577456 Force two-norm initial, final = 0.791049 1.97509e-06 Force max component initial, final = 0.683136 1.68571e-06 Final line search alpha, max atom move = 1 1.68571e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58892 | 0.58892 | 0.58892 | 0.0 | 81.92 Neigh | 0.027431 | 0.027431 | 0.027431 | 0.0 | 3.82 Comm | 0.048516 | 0.048516 | 0.048516 | 0.0 | 6.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.06 Other | | 0.05351 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549332 -330.31624 -330.31624 182.87428 -140.97179 182.58944 507.0052 -330.31624 0 1549400 -330.31821 -330.31821 -4.8065326 -5.8703675 -4.9137941 -3.6354361 -330.31821 0 1549500 -330.31824 -330.31824 -0.029571628 -0.59520378 -0.14827092 0.65475981 -330.31824 0 1549600 -330.31824 -330.31824 -0.15073794 -1.4349353 -0.28689161 1.2696131 -330.31824 0 1549700 -330.31824 -330.31824 0.0067752454 -0.38858496 0.67771941 -0.26880871 -330.31824 0 1549800 -330.31824 -330.31824 9.5176116e-05 -0.0010280278 -0.00047883245 0.0017923886 -330.31824 0 1549900 -330.31824 -330.31824 -5.1030188e-05 -0.00019626761 0.00014351382 -0.00010033677 -330.31824 0 1550000 -330.31824 -330.31824 1.5093519e-07 -8.5196196e-08 2.2376043e-07 3.1424133e-07 -330.31824 0 1550100 -330.31824 -330.31824 5.6691744e-09 2.1110338e-08 -2.3210635e-09 -1.781751e-09 -330.31824 0 1550200 -330.31824 -330.31824 -7.8636472e-09 -8.5739123e-09 -9.8964711e-09 -5.1205583e-09 -330.31824 0 1550264 -330.31824 -330.31824 -8.6848676e-09 -6.7283569e-09 -9.0599821e-09 -1.0266264e-08 -330.31824 0 Loop time of 0.975235 on 1 procs for 932 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.316243355 -330.318238551 -330.318238551 Force two-norm initial, final = 0.715103 1.96732e-11 Force max component initial, final = 0.628138 1.27175e-11 Final line search alpha, max atom move = 1 1.27175e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72976 | 0.72976 | 0.72976 | 0.0 | 74.83 Neigh | 0.085344 | 0.085344 | 0.085344 | 0.0 | 8.75 Comm | 0.023344 | 0.023344 | 0.023344 | 0.0 | 2.39 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.1357 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550264 -330.27732 -330.27732 163.293 -85.348196 146.7718 428.4554 -330.27732 0 1550300 -330.27869 -330.27869 -1.2122591 -2.8771309 2.1585702 -2.9182166 -330.27869 0 1550400 -330.27873 -330.27873 1.5468733 -0.96313621 1.9406851 3.6630711 -330.27873 0 1550500 -330.27873 -330.27873 2.0589407 1.4355752 1.9321751 2.8090718 -330.27873 0 1550600 -330.27873 -330.27873 0.35864336 1.227076 -0.2678725 0.11672655 -330.27873 0 1550700 -330.27874 -330.27874 -0.0069924721 0.070995786 0.030009587 -0.12198279 -330.27874 0 1550799 -330.27874 -330.27874 -0.0015486102 0.010935809 -0.020844339 0.0052626995 -330.27874 0 Loop time of 0.458357 on 1 procs for 535 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277318832 -330.278735528 -330.278735528 Force two-norm initial, final = 0.592646 3.35193e-05 Force max component initial, final = 0.530887 2.58294e-05 Final line search alpha, max atom move = 1 2.58294e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3831 | 0.3831 | 0.3831 | 0.0 | 83.58 Neigh | 0.015286 | 0.015286 | 0.015286 | 0.0 | 3.33 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 3.09 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.13 Other | | 0.04515 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1550799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550799 -330.24655 -330.24655 135.84251 -25.072877 107.42182 325.17859 -330.24655 0 1550800 -330.24659 -330.24659 -105.56098 -185.30763 -110.6614 -20.713911 -330.24659 0 1550900 -330.24737 -330.24737 -3.7090036 0.965411 -10.337189 -1.7552323 -330.24737 0 1551000 -330.24737 -330.24737 -0.56538966 -0.55218367 -0.7468635 -0.39712182 -330.24737 0 1551100 -330.24737 -330.24737 -0.036925627 -0.026779605 -0.020740349 -0.063256928 -330.24737 0 1551200 -330.24737 -330.24737 -0.11669043 -0.10914543 -0.14281742 -0.098108452 -330.24737 0 1551300 -330.24737 -330.24737 -0.0017991025 -0.002214874 -0.0013895602 -0.0017928732 -330.24737 0 1551400 -330.24737 -330.24737 -9.4173955e-05 -9.0111196e-05 -0.00011561491 -7.6795758e-05 -330.24737 0 1551418 -330.24737 -330.24737 -3.3179211e-05 -4.4680799e-05 -3.4726478e-05 -2.0130355e-05 -330.24737 0 Loop time of 0.615893 on 1 procs for 619 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 = -330.246546101 -330.247373347 -330.247373347 Force two-norm initial, final = 0.442476 7.51664e-08 Force max component initial, final = 0.402966 5.53776e-08 Final line search alpha, max atom move = 1 5.53776e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53821 | 0.53821 | 0.53821 | 0.0 | 87.39 Neigh | 0.011085 | 0.011085 | 0.011085 | 0.0 | 1.80 Comm | 0.015694 | 0.015694 | 0.015694 | 0.0 | 2.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.05011 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1551418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551418 -330.22598 -330.22598 92.249715 11.162428 64.218721 201.368 -330.22598 0 1551500 -330.22631 -330.22631 2.0787071 0.37426168 1.8145721 4.0472876 -330.22631 0 1551600 -330.22631 -330.22631 -0.187844 -0.24077837 -0.1320192 -0.19073443 -330.22631 0 1551700 -330.22631 -330.22631 -0.3068647 -0.42685182 -0.15638417 -0.33735809 -330.22631 0 1551800 -330.22631 -330.22631 -0.10039018 -0.092538683 -0.10540571 -0.10322616 -330.22631 0 1551812 -330.22631 -330.22631 0.001147186 0.00058251646 -0.0064292175 0.009288259 -330.22631 0 Loop time of 0.334289 on 1 procs for 394 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.225977214 -330.226313118 -330.226313118 Force two-norm initial, final = 0.273486 2.06532e-05 Force max component initial, final = 0.249564 1.15113e-05 Final line search alpha, max atom move = 1 1.15113e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2722 | 0.2722 | 0.2722 | 0.0 | 81.43 Neigh | 0.019232 | 0.019232 | 0.019232 | 0.0 | 5.75 Comm | 0.010716 | 0.010716 | 0.010716 | 0.0 | 3.21 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.13 Other | | 0.03163 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1551812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551812 -330.21654 -330.21654 29.469567 7.5692453 18.333283 62.506172 -330.21654 0 1551900 -330.21659 -330.21659 -1.1613884 -2.0536874 -0.73251007 -0.69796781 -330.21659 0 1552000 -330.21659 -330.21659 -0.15861903 -0.12396702 -0.085573709 -0.26631636 -330.21659 0 1552100 -330.21659 -330.21659 -0.031547819 0.095648008 -0.044870389 -0.14542108 -330.21659 0 1552200 -330.21659 -330.21659 -0.017937729 -0.013760127 -0.020758444 -0.019294615 -330.21659 0 1552300 -330.21659 -330.21659 -4.6801195e-05 -4.0710322e-05 -4.7520806e-05 -5.2172456e-05 -330.21659 0 1552400 -330.21659 -330.21659 -4.7135387e-07 -3.0433581e-07 -9.2738529e-07 -1.8234049e-07 -330.21659 0 1552441 -330.21659 -330.21659 -9.2151966e-09 3.2293668e-09 1.522871e-09 -3.2397828e-08 -330.21659 0 Loop time of 0.614324 on 1 procs for 629 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 = -330.216544708 -330.21659389 -330.21659389 Force two-norm initial, final = 0.0866452 4.29952e-11 Force max component initial, final = 0.0774721 4.01549e-11 Final line search alpha, max atom move = 1 4.01549e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52428 | 0.52428 | 0.52428 | 0.0 | 85.34 Neigh | 0.0083365 | 0.0083365 | 0.0083365 | 0.0 | 1.36 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 5.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.11 Other | | 0.04997 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1552441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552441 -330.21847 -330.21847 -42.39546 -18.625556 -27.86709 -80.693735 -330.21847 0 1552500 -330.21852 -330.21852 0.52725396 0.52152626 0.34371926 0.71651637 -330.21852 0 1552600 -330.21852 -330.21852 -0.33609458 -0.44065971 -0.58962726 0.022003233 -330.21852 0 1552700 -330.21852 -330.21852 -0.25680828 -0.23437874 -0.23841803 -0.29762806 -330.21852 0 1552800 -330.21852 -330.21852 0.2710907 0.48871812 0.033772004 0.29078196 -330.21852 0 1552900 -330.21852 -330.21852 0.023839349 0.040554853 0.001262758 0.029700435 -330.21852 0 1552942 -330.21852 -330.21852 -0.014275685 -0.014842124 -0.016991067 -0.010993863 -330.21852 0 Loop time of 0.506539 on 1 procs for 501 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.21846595 -330.218519087 -330.218519087 Force two-norm initial, final = 0.112078 3.12954e-05 Force max component initial, final = 0.100017 2.10589e-05 Final line search alpha, max atom move = 1 2.10589e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44898 | 0.44898 | 0.44898 | 0.0 | 88.64 Neigh | 0.0056705 | 0.0056705 | 0.0056705 | 0.0 | 1.12 Comm | 0.01199 | 0.01199 | 0.01199 | 0.0 | 2.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.10 Other | | 0.03929 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1552942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552942 -330.23161 -330.23161 -104.31968 -26.623945 -71.875266 -214.45982 -330.23161 0 1553000 -330.23195 -330.23195 -0.59729254 0.3293997 -0.16967562 -1.9516017 -330.23195 0 1553100 -330.23196 -330.23196 0.32295521 0.40497632 -0.11025408 0.67414339 -330.23196 0 1553200 -330.23196 -330.23196 0.21141816 0.46538453 0.21551782 -0.046647863 -330.23196 0 1553300 -330.23196 -330.23196 -0.00099872386 0.013309148 0.014108869 -0.030414188 -330.23196 0 1553400 -330.23196 -330.23196 -0.019070898 0.068558578 0.023576608 -0.14934788 -330.23196 0 1553500 -330.23196 -330.23196 -0.0035890752 0.0034041905 -0.0039919474 -0.010179469 -330.23196 0 1553600 -330.23196 -330.23196 -0.015567585 -0.02133316 -0.01285328 -0.012516315 -330.23196 0 1553700 -330.23196 -330.23196 -1.5393236e-05 0.0015651037 -0.0033802479 0.0017689646 -330.23196 0 1553800 -330.23196 -330.23196 -1.092229e-06 7.5422572e-05 -6.946459e-06 -7.17528e-05 -330.23196 0 1553900 -330.23196 -330.23196 2.0748074e-06 5.1146993e-06 -5.8539295e-06 6.9636525e-06 -330.23196 0 1554000 -330.23196 -330.23196 -5.9354507e-08 5.3589508e-08 -2.1122574e-07 -2.0427291e-08 -330.23196 0 1554100 -330.23196 -330.23196 -6.2165544e-10 -6.9291414e-09 1.9858712e-09 3.0783039e-09 -330.23196 0 1554101 -330.23196 -330.23196 6.8124479e-09 9.5750959e-09 4.7939952e-09 6.0682527e-09 -330.23196 0 Loop time of 1.02803 on 1 procs for 1159 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.231609657 -330.231955253 -330.231955253 Force two-norm initial, final = 0.291902 1.70287e-11 Force max component initial, final = 0.265805 1.18666e-11 Final line search alpha, max atom move = 1 1.18666e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87952 | 0.87952 | 0.87952 | 0.0 | 85.55 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 1.50 Comm | 0.027716 | 0.027716 | 0.027716 | 0.0 | 2.70 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.12 Other | | 0.1039 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1554101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554101 -330.25529 -330.25529 -146.6271 2.9007756 -111.8207 -330.96138 -330.25529 0 1554200 -330.25612 -330.25612 -6.533811 -8.7417085 4.0566459 -14.91637 -330.25612 0 1554300 -330.25613 -330.25613 0.25773106 0.12461916 0.39610612 0.25246789 -330.25613 0 1554400 -330.25613 -330.25613 0.14118977 0.2111729 0.050296371 0.16210005 -330.25613 0 1554500 -330.25613 -330.25613 -0.00034820115 -0.0010855169 -0.0084081601 0.0084490737 -330.25613 0 1554588 -330.25613 -330.25613 4.9300435e-05 0.0018316097 -0.0027511191 0.0010674107 -330.25613 0 Loop time of 0.542099 on 1 procs for 487 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 = -330.255285402 -330.256126989 -330.256126989 Force two-norm initial, final = 0.448057 4.31588e-06 Force max component initial, final = 0.410163 3.40911e-06 Final line search alpha, max atom move = 1 3.40911e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44215 | 0.44215 | 0.44215 | 0.0 | 81.56 Neigh | 0.034159 | 0.034159 | 0.034159 | 0.0 | 6.30 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 2.58 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.09 Other | | 0.05124 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554588 -330.28784 -330.28784 -173.33956 56.405116 -147.16597 -429.25783 -330.28784 0 1554600 -330.28907 -330.28907 -14.05703 -33.772774 -118.28076 109.88245 -330.28907 0 1554700 -330.28928 -330.28928 -13.581277 -38.296418 5.5134174 -7.9608316 -330.28928 0 1554800 -330.28929 -330.28929 2.0845692 3.7084822 0.99990825 1.5453171 -330.28929 0 1554900 -330.28929 -330.28929 -0.50742443 -0.032513542 -1.1348951 -0.35486467 -330.28929 0 1555000 -330.28929 -330.28929 0.016892055 -0.004709284 0.0217035 0.033681949 -330.28929 0 1555100 -330.28929 -330.28929 0.017396632 0.0060269134 0.022433733 0.02372925 -330.28929 0 1555200 -330.28929 -330.28929 0.001209236 0.0017202866 0.0014642819 0.00044313932 -330.28929 0 1555300 -330.28929 -330.28929 1.0267772e-07 2.9646994e-07 2.1877071e-07 -2.0720749e-07 -330.28929 0 1555400 -330.28929 -330.28929 4.2863592e-08 4.2768962e-08 5.787926e-08 2.7942555e-08 -330.28929 0 1555428 -330.28929 -330.28929 6.9897767e-09 1.2493566e-09 1.3628164e-10 1.9583692e-08 -330.28929 0 Loop time of 0.717539 on 1 procs for 840 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287839135 -330.289288934 -330.289288934 Force two-norm initial, final = 0.585948 3.65714e-11 Force max component initial, final = 0.531919 2.42693e-11 Final line search alpha, max atom move = 1 2.42693e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58672 | 0.58672 | 0.58672 | 0.0 | 81.77 Neigh | 0.039393 | 0.039393 | 0.039393 | 0.0 | 5.49 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.25 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.06712 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555428 -330.32664 -330.32664 -193.21689 107.3994 -178.91682 -508.13326 -330.32664 0 1555500 -330.32869 -330.32869 6.9672357 15.138283 1.1530511 4.6103727 -330.32869 0 1555600 -330.32873 -330.32873 0.38969883 0.41814848 0.39804763 0.35290038 -330.32873 0 1555700 -330.32873 -330.32873 -0.26964633 -0.26503622 -0.37059708 -0.17330569 -330.32873 0 1555800 -330.32873 -330.32873 0.010980692 0.14718112 -0.039384712 -0.07485433 -330.32873 0 1555900 -330.32873 -330.32873 -0.030780051 -0.040273465 -0.033960804 -0.018105885 -330.32873 0 1556000 -330.32873 -330.32873 -0.005785844 -0.0022405089 -0.0047913747 -0.010325648 -330.32873 0 1556100 -330.32873 -330.32873 -0.00076352895 0.00035005468 0.0020490678 -0.0046897093 -330.32873 0 1556147 -330.32873 -330.32873 -1.2144791e-05 -1.5278157e-05 -1.190456e-05 -9.2516571e-06 -330.32873 0 Loop time of 1.06032 on 1 procs for 719 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32664487 -330.328726859 -330.328726859 Force two-norm initial, final = 0.702777 1.1658e-06 Force max component initial, final = 0.62957 4.01398e-07 Final line search alpha, max atom move = 1 4.01398e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90441 | 0.90441 | 0.90441 | 0.0 | 85.30 Neigh | 0.027385 | 0.027385 | 0.027385 | 0.0 | 2.58 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 1.67 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.07 Other | | 0.11 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 68 Dangerous builds = 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 : 1556147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556147 -330.36825 -330.36825 -207.98596 140.37687 -207.50317 -556.83158 -330.36825 0 1556200 -330.37072 -330.37072 1.4505903 -6.8603987 9.6395836 1.572586 -330.37072 0 1556300 -330.37083 -330.37083 -3.0351567 -3.6370956 -3.5589536 -1.9094209 -330.37083 0 1556400 -330.37083 -330.37083 -1.777431 -2.6870296 -2.1134337 -0.53182981 -330.37083 0 1556500 -330.37083 -330.37083 0.54218067 -0.5029564 -0.22119234 2.3506908 -330.37083 0 1556600 -330.37083 -330.37083 0.032986879 0.068671054 0.14434147 -0.11405189 -330.37083 0 1556700 -330.37083 -330.37083 -0.0029250117 0.0047020117 -0.006637524 -0.0068395227 -330.37083 0 1556800 -330.37083 -330.37083 -0.0035863265 -0.020072217 -0.021300995 0.030614233 -330.37083 0 1556900 -330.37083 -330.37083 -8.7813267e-05 2.8808458e-05 -1.2266237e-05 -0.00027998202 -330.37083 0 1556924 -330.37083 -330.37083 -4.3819645e-05 -6.0568068e-05 -4.7842145e-05 -2.3048723e-05 -330.37083 0 Loop time of 0.593235 on 1 procs for 777 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368252155 -330.37083343 -330.37083343 Force two-norm initial, final = 0.780093 1.00338e-07 Force max component initial, final = 0.689799 7.49984e-08 Final line search alpha, max atom move = 1 7.49984e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49925 | 0.49925 | 0.49925 | 0.0 | 84.16 Neigh | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.41 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 3.05 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.11 Other | | 0.05482 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556924 -330.4081 -330.4081 -208.13453 158.20439 -229.95375 -552.65422 -330.4081 0 1557000 -330.41072 -330.41072 8.5881092 27.078588 21.842072 -23.156333 -330.41072 0 1557100 -330.41078 -330.41078 -0.71587031 -1.4544977 -0.092527748 -0.60058546 -330.41078 0 1557200 -330.41078 -330.41078 0.10236571 1.3848003 -1.124447 0.046743831 -330.41078 0 1557300 -330.41078 -330.41078 -0.091533893 -0.068835797 -2.2654967 2.0597308 -330.41078 0 1557400 -330.41078 -330.41078 -9.0261704e-05 -0.030827971 0.04305996 -0.012502775 -330.41078 0 1557500 -330.41078 -330.41078 3.0082794e-05 0.0004445759 -0.00032362728 -3.0700229e-05 -330.41078 0 1557600 -330.41078 -330.41078 5.7081561e-06 2.9819371e-06 1.3204201e-05 9.3832989e-07 -330.41078 0 1557700 -330.41078 -330.41078 5.3332137e-08 -4.8595809e-09 -1.1732179e-07 2.8217778e-07 -330.41078 0 1557754 -330.41078 -330.41078 2.4946884e-09 7.4325124e-09 5.8198748e-09 -5.7683219e-09 -330.41078 0 Loop time of 1.00071 on 1 procs for 830 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.408098904 -330.410777688 -330.410777688 Force two-norm initial, final = 0.790077 2.33504e-11 Force max component initial, final = 0.684507 9.20121e-12 Final line search alpha, max atom move = 1 9.20121e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84635 | 0.84635 | 0.84635 | 0.0 | 84.58 Neigh | 0.029668 | 0.029668 | 0.029668 | 0.0 | 2.96 Comm | 0.036415 | 0.036415 | 0.036415 | 0.0 | 3.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.08 Other | | 0.0873 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557754 -330.43989 -330.43989 -179.79092 168.34268 -240.05962 -467.65583 -330.43989 0 1557800 -330.44188 -330.44188 3.5720977 13.048052 -2.3521909 0.020432325 -330.44188 0 1557900 -330.44201 -330.44201 -0.034661846 -0.12415286 -0.35214285 0.37231017 -330.44201 0 1558000 -330.44201 -330.44201 0.20566299 0.088456457 0.1929632 0.33556931 -330.44201 0 1558100 -330.44201 -330.44201 0.20178028 0.35705092 -0.0066536878 0.2549436 -330.44201 0 1558200 -330.44201 -330.44201 -0.30052733 -0.16571518 -0.37406412 -0.36180269 -330.44201 0 1558300 -330.44201 -330.44201 -0.0032804815 -0.00095232125 -0.0058746562 -0.003014467 -330.44201 0 1558318 -330.44201 -330.44201 -0.001906277 -0.0015911846 -0.002573004 -0.0015546423 -330.44201 0 Loop time of 0.917327 on 1 procs for 564 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439892499 -330.442006639 -330.442006639 Force two-norm initial, final = 0.703085 4.29631e-06 Force max component initial, final = 0.579129 3.18645e-06 Final line search alpha, max atom move = 1 3.18645e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74038 | 0.74038 | 0.74038 | 0.0 | 80.71 Neigh | 0.066458 | 0.066458 | 0.066458 | 0.0 | 7.24 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 1.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.0956 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558318 -330.45573 -330.45573 -109.13609 175.21214 -228.86215 -273.75827 -330.45573 0 1558400 -330.45665 -330.45665 6.1833204 7.4459464 2.0266155 9.0773993 -330.45665 0 1558500 -330.45666 -330.45666 -3.1636957 -4.7298304 -7.1702141 2.4089573 -330.45666 0 1558600 -330.45667 -330.45667 0.35182021 0.3077657 0.46122124 0.28647368 -330.45667 0 1558700 -330.45667 -330.45667 -0.37072539 -0.15052586 -0.87845135 -0.083198964 -330.45667 0 1558800 -330.45667 -330.45667 -0.037093882 -0.0058173634 -0.059366967 -0.046097316 -330.45667 0 1558900 -330.45667 -330.45667 -0.015365274 -0.0089826062 -0.0032866066 -0.033826609 -330.45667 0 1559000 -330.45667 -330.45667 -0.00071121462 -0.001463368 -0.0015233813 0.0008531054 -330.45667 0 1559098 -330.45667 -330.45667 2.9153739e-06 2.8441674e-06 3.0023786e-06 2.8995756e-06 -330.45667 0 Loop time of 0.723951 on 1 procs for 780 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.455728165 -330.456665663 -330.456665663 Force two-norm initial, final = 0.50318 7.52433e-09 Force max component initial, final = 0.33896 3.71799e-09 Final line search alpha, max atom move = 1 3.71799e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60512 | 0.60512 | 0.60512 | 0.0 | 83.59 Neigh | 0.035043 | 0.035043 | 0.035043 | 0.0 | 4.84 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.11 Other | | 0.06192 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559098 -330.44806 -330.44806 18.429436 189.98288 -190.31352 55.618946 -330.44806 0 1559100 -330.44813 -330.44813 6.9044472 13.009125 8.6049723 -0.90075583 -330.44813 0 1559200 -330.44828 -330.44828 0.71338884 0.52948343 0.49790643 1.1127766 -330.44828 0 1559300 -330.44829 -330.44829 0.41131669 0.13736144 0.77436094 0.32222768 -330.44829 0 1559400 -330.44829 -330.44829 0.68467085 0.56911093 0.60016802 0.88473362 -330.44829 0 1559500 -330.44829 -330.44829 -0.023348643 -0.037581264 -0.11321902 0.080754361 -330.44829 0 1559600 -330.44829 -330.44829 -0.0062684231 -0.034376707 0.011279333 0.0042921048 -330.44829 0 1559700 -330.44829 -330.44829 -0.021228253 -0.011320569 -0.033262471 -0.019101718 -330.44829 0 1559800 -330.44829 -330.44829 -0.009127354 -0.001402922 -0.0037265382 -0.022252602 -330.44829 0 1559900 -330.44829 -330.44829 -5.4915887e-06 -5.4583369e-06 -4.7231905e-06 -6.2932387e-06 -330.44829 0 1559998 -330.44829 -330.44829 2.4100796e-07 6.8604294e-07 4.5388032e-07 -4.1689938e-07 -330.44829 0 Loop time of 0.748697 on 1 procs for 900 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 = -330.448060566 -330.448287242 -330.448287242 Force two-norm initial, final = 0.342812 1.22239e-09 Force max component initial, final = 0.235617 8.49158e-10 Final line search alpha, max atom move = 1 8.49158e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63918 | 0.63918 | 0.63918 | 0.0 | 85.37 Neigh | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.05 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.13 Other | | 0.07077 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 1559998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559998 -330.41083 -330.41083 240.44981 260.30462 -141.66937 602.71417 -330.41083 0 1560000 -330.41111 -330.41111 -19.767487 15.30315 19.321483 -93.927092 -330.41111 0 1560100 -330.41382 -330.41382 -10.586893 -19.888114 1.9678882 -13.840452 -330.41382 0 1560200 -330.41384 -330.41384 1.0038547 0.76265779 1.0333151 1.2155913 -330.41384 0 1560300 -330.41384 -330.41384 -0.39797804 -1.1385918 -0.25782805 0.20248575 -330.41384 0 1560400 -330.41384 -330.41384 0.043480394 -0.15382593 -0.04654437 0.33081148 -330.41384 0 1560500 -330.41384 -330.41384 -0.0019170083 -0.0064435297 0.0071148019 -0.0064222972 -330.41384 0 1560600 -330.41384 -330.41384 0.018161797 0.019944121 -0.004200373 0.038741645 -330.41384 0 1560700 -330.41384 -330.41384 0.0011658255 0.00053682127 0.0009793204 0.0019813349 -330.41384 0 1560800 -330.41384 -330.41384 -1.4275542e-06 -2.9518659e-05 -1.6763811e-06 2.6912378e-05 -330.41384 0 1560873 -330.41384 -330.41384 2.1268472e-08 4.3488694e-08 4.6615626e-08 -2.6298906e-08 -330.41384 0 Loop time of 0.902713 on 1 procs for 875 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 = -330.410830658 -330.413837033 -330.413837033 Force two-norm initial, final = 0.858421 2.72848e-10 Force max component initial, final = 0.7462 7.1375e-11 Final line search alpha, max atom move = 1 7.1375e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78382 | 0.78382 | 0.78382 | 0.0 | 86.83 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 3.16 Comm | 0.022074 | 0.022074 | 0.022074 | 0.0 | 2.45 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.10 Other | | 0.06719 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560873 -330.34612 -330.34612 408.88309 270.41771 -94.780465 1051.012 -330.34612 0 1560900 -330.35361 -330.35361 219.88824 241.48457 226.59767 191.58249 -330.35361 0 1561000 -330.35401 -330.35401 -0.87163473 -1.0216739 -1.2780724 -0.31515785 -330.35401 0 1561100 -330.35401 -330.35401 -0.32338504 -0.66088465 0.11276428 -0.42203476 -330.35401 0 1561200 -330.35401 -330.35401 -0.13244284 -0.32468212 -0.0052695769 -0.067376823 -330.35401 0 1561300 -330.35401 -330.35401 0.0044434061 0.024630062 -0.094304203 0.083004359 -330.35401 0 1561400 -330.35401 -330.35401 4.2471995e-05 -0.00015217179 9.1603824e-05 0.00018798395 -330.35401 0 1561500 -330.35401 -330.35401 0.00011912824 0.0001398084 0.00014643827 7.1138061e-05 -330.35401 0 1561600 -330.35401 -330.35401 6.6733085e-08 7.9954819e-06 -7.5129783e-06 -2.8230432e-07 -330.35401 0 1561655 -330.35401 -330.35401 1.8123488e-08 -3.1395214e-08 -5.7784829e-09 9.1544162e-08 -330.35401 0 Loop time of 0.666241 on 1 procs for 782 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346124612 -330.354011112 -330.354011112 Force two-norm initial, final = 1.3981 1.23199e-10 Force max component initial, final = 1.30146 1.13329e-10 Final line search alpha, max atom move = 1 1.13329e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55241 | 0.55241 | 0.55241 | 0.0 | 82.91 Neigh | 0.028346 | 0.028346 | 0.028346 | 0.0 | 4.25 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 3.12 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06372 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561655 -330.26419 -330.26419 482.57917 212.23524 -47.438249 1282.9405 -330.26419 0 1561700 -330.27497 -330.27497 -123.89174 -172.68025 -112.72371 -86.271252 -330.27497 0 1561800 -330.27531 -330.27531 0.85879777 0.98144073 0.78588368 0.80906889 -330.27531 0 1561900 -330.27531 -330.27531 -0.92144932 -2.2631003 1.3321377 -1.8333855 -330.27531 0 1562000 -330.27531 -330.27531 -0.10443324 -0.098724858 -0.19246134 -0.022113532 -330.27531 0 1562100 -330.27531 -330.27531 0.0005004666 0.0012141483 0.0014089532 -0.0011217017 -330.27531 0 1562200 -330.27531 -330.27531 4.0300023e-05 -5.5331493e-05 2.7443296e-05 0.00014878827 -330.27531 0 1562300 -330.27531 -330.27531 -8.0846051e-07 -1.1148534e-06 -7.823121e-07 -5.28216e-07 -330.27531 0 1562400 -330.27531 -330.27531 -1.6350869e-07 -3.4760413e-07 -7.5639915e-07 6.1347723e-07 -330.27531 0 1562411 -330.27531 -330.27531 -1.3535515e-07 -7.065433e-08 -6.813949e-08 -2.6727164e-07 -330.27531 0 Loop time of 0.828323 on 1 procs for 756 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.264185341 -330.275310914 -330.275310914 Force two-norm initial, final = 1.67321 3.73187e-10 Force max component initial, final = 1.58911 3.30961e-10 Final line search alpha, max atom move = 1 3.30961e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68339 | 0.68339 | 0.68339 | 0.0 | 82.50 Neigh | 0.040039 | 0.040039 | 0.040039 | 0.0 | 4.83 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 2.45 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.08361 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562411 -330.17344 -330.17344 507.03134 141.38609 -7.1042951 1386.8122 -330.17344 0 1562500 -330.18591 -330.18591 7.3484722 11.408889 12.282626 -1.6460988 -330.18591 0 1562600 -330.18597 -330.18597 0.35493929 0.30655038 0.13111179 0.6271557 -330.18597 0 1562700 -330.18598 -330.18598 0.020004642 0.11367828 -0.17989697 0.12623262 -330.18598 0 1562800 -330.18598 -330.18598 0.10738846 0.1347146 0.079165468 0.1082853 -330.18598 0 1562881 -330.18598 -330.18598 -0.010257989 -0.011465397 -0.031246663 0.011938093 -330.18598 0 Loop time of 0.419223 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173439865 -330.185976233 -330.185976233 Force two-norm initial, final = 1.7937 4.42722e-05 Force max component initial, final = 1.71834 3.87325e-05 Final line search alpha, max atom move = 1 3.87325e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32227 | 0.32227 | 0.32227 | 0.0 | 76.87 Neigh | 0.045975 | 0.045975 | 0.045975 | 0.0 | 10.97 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.36 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.03637 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562881 -330.08081 -330.08081 502.02783 76.514639 20.590866 1408.978 -330.08081 0 1562900 -330.09227 -330.09227 111.97049 38.920089 106.94689 190.0445 -330.09227 0 1563000 -330.09332 -330.09332 1.2154786 2.2301925 -2.6716085 4.0878519 -330.09332 0 1563100 -330.09333 -330.09333 -3.3429206 -5.2275114 0.096125451 -4.8973758 -330.09333 0 1563200 -330.09333 -330.09333 -0.67150057 0.045097434 -0.26745277 -1.7921464 -330.09333 0 1563300 -330.09333 -330.09333 -0.43692762 0.095686145 -0.50572907 -0.90073994 -330.09333 0 1563400 -330.09333 -330.09333 -0.037832246 -0.10344689 -0.033580693 0.023530848 -330.09333 0 1563500 -330.09333 -330.09333 -0.066658987 -0.11924669 -0.13876903 0.058038751 -330.09333 0 1563600 -330.09333 -330.09333 -0.064969298 -0.062766361 -0.061164169 -0.070977366 -330.09333 0 1563626 -330.09333 -330.09333 0.00074863182 0.0034064621 0.0028585441 -0.0040191107 -330.09333 0 Loop time of 0.746274 on 1 procs for 745 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.080812937 -330.093330289 -330.093330289 Force two-norm initial, final = 1.8154 1.31392e-05 Force max component initial, final = 1.74643 4.98049e-06 Final line search alpha, max atom move = 1 4.98049e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60269 | 0.60269 | 0.60269 | 0.0 | 80.76 Neigh | 0.042631 | 0.042631 | 0.042631 | 0.0 | 5.71 Comm | 0.021384 | 0.021384 | 0.021384 | 0.0 | 2.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.11 Other | | 0.07858 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563626 -329.99154 -329.99154 479.76026 28.419662 38.22851 1372.6326 -329.99154 0 1563700 -330.00295 -330.00295 -2.468578 -8.9223652 2.5474988 -1.0308675 -330.00295 0 1563800 -330.00305 -330.00305 -0.5742614 -1.7495667 0.77592908 -0.7491466 -330.00305 0 1563900 -330.00305 -330.00305 -0.070830716 -0.11226995 -0.059920587 -0.04030161 -330.00305 0 1564000 -330.00305 -330.00305 -0.00052006299 -0.00085913351 -2.7645539e-05 -0.00067340992 -330.00305 0 1564100 -330.00305 -330.00305 -1.6763983e-07 5.3960432e-06 -1.259936e-05 6.700397e-06 -330.00305 0 1564200 -330.00305 -330.00305 -1.5800994e-10 -5.4824446e-08 -3.9776691e-08 9.4127106e-08 -330.00305 0 1564251 -330.00305 -330.00305 2.3046058e-08 2.818126e-08 9.065824e-09 3.1891088e-08 -330.00305 0 Loop time of 0.64457 on 1 procs for 625 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991541183 -330.003052472 -330.003052472 Force two-norm initial, final = 1.76565 5.4308e-11 Force max component initial, final = 1.70201 3.95355e-11 Final line search alpha, max atom move = 1 3.95355e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45782 | 0.45782 | 0.45782 | 0.0 | 71.03 Neigh | 0.078787 | 0.078787 | 0.078787 | 0.0 | 12.22 Comm | 0.032612 | 0.032612 | 0.032612 | 0.0 | 5.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.07458 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564251 -329.90937 -329.90937 446.58977 0.24996278 49.45225 1290.0671 -329.90937 0 1564300 -329.91901 -329.91901 -32.184846 -6.5865535 -43.037643 -46.930343 -329.91901 0 1564400 -329.91926 -329.91926 0.64697239 0.68560978 0.3974042 0.85790321 -329.91926 0 1564500 -329.91927 -329.91927 0.46964547 0.85185002 0.13639222 0.42069417 -329.91927 0 1564600 -329.91927 -329.91927 0.34920637 0.13416329 0.59243875 0.32101708 -329.91927 0 1564700 -329.91927 -329.91927 -0.15782553 -0.060400855 -0.51455007 0.10147432 -329.91927 0 1564800 -329.91927 -329.91927 0.12872928 -0.07572063 -0.064890087 0.52679857 -329.91927 0 1564900 -329.91927 -329.91927 0.0091624125 0.042515585 0.037830959 -0.052859307 -329.91927 0 1565000 -329.91927 -329.91927 0.049055365 0.042297511 0.011174386 0.093694198 -329.91927 0 1565100 -329.91927 -329.91927 0.0014672842 0.00075972829 0.0021038393 0.0015382849 -329.91927 0 1565103 -329.91927 -329.91927 0.0015495639 0.0013793397 0.0016325346 0.0016368175 -329.91927 0 Loop time of 1.05997 on 1 procs for 852 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 = -329.909374453 -329.919266535 -329.919266535 Force two-norm initial, final = 1.65841 3.34734e-06 Force max component initial, final = 1.60022 2.03e-06 Final line search alpha, max atom move = 1 2.03e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81241 | 0.81241 | 0.81241 | 0.0 | 76.65 Neigh | 0.11507 | 0.11507 | 0.11507 | 0.0 | 10.86 Comm | 0.035141 | 0.035141 | 0.035141 | 0.0 | 3.32 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.09 Other | | 0.09627 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565103 -329.83659 -329.83659 398.9826 -21.352572 51.224721 1167.0756 -329.83659 0 1565200 -329.84449 -329.84449 -23.112345 -14.747403 -22.250504 -32.339127 -329.84449 0 1565300 -329.84451 -329.84451 -1.2027686 0.52279164 -1.6817317 -2.4493658 -329.84451 0 1565400 -329.84451 -329.84451 0.50640615 0.35924385 0.54005587 0.61991874 -329.84451 0 1565500 -329.84451 -329.84451 0.025057348 0.074219697 0.014763437 -0.01381109 -329.84451 0 1565600 -329.84451 -329.84451 0.00043568695 -2.8844669e-05 0.0015776089 -0.00024170338 -329.84451 0 1565700 -329.84451 -329.84451 5.4215717e-07 -5.6964399e-06 -8.5847955e-06 1.5907707e-05 -329.84451 0 1565800 -329.84451 -329.84451 -1.5459137e-08 -9.7611017e-07 9.70712e-07 -4.0979243e-08 -329.84451 0 1565900 -329.84451 -329.84451 -1.3953457e-09 -1.5714364e-09 -2.1376238e-09 -4.7697691e-10 -329.84451 0 1565993 -329.84451 -329.84451 -7.7913021e-10 -4.380007e-09 1.5733203e-09 4.6929604e-10 -329.84451 0 Loop time of 0.811112 on 1 procs for 890 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.836589603 -329.844512833 -329.844512833 Force two-norm initial, final = 1.5 6.10036e-12 Force max component initial, final = 1.44818 5.43772e-12 Final line search alpha, max atom move = 1 5.43772e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67958 | 0.67958 | 0.67958 | 0.0 | 83.78 Neigh | 0.03572 | 0.03572 | 0.03572 | 0.0 | 4.40 Comm | 0.023346 | 0.023346 | 0.023346 | 0.0 | 2.88 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.11 Other | | 0.07135 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565993 -329.77389 -329.77389 337.04675 -44.81319 42.302643 1013.6508 -329.77389 0 1566000 -329.77792 -329.77792 -37.815136 -22.166169 15.727622 -107.00686 -329.77792 0 1566100 -329.77975 -329.77975 -8.2235316 0.40445755 -13.030585 -12.044467 -329.77975 0 1566200 -329.77978 -329.77978 -0.052666517 0.11253709 0.36610314 -0.63663979 -329.77978 0 1566300 -329.77978 -329.77978 -0.012761527 -0.01210052 -0.046231585 0.020047523 -329.77978 0 1566400 -329.77978 -329.77978 7.1397963e-05 -3.3816698e-05 -0.00048178243 0.00072979302 -329.77978 0 1566453 -329.77978 -329.77978 -0.0017201634 -0.00026100934 -0.0016216297 -0.0032778511 -329.77978 0 Loop time of 0.437992 on 1 procs for 460 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.77389159 -329.779780073 -329.779780073 Force two-norm initial, final = 1.30318 4.62455e-06 Force max component initial, final = 1.25822 4.06825e-06 Final line search alpha, max atom move = 1 4.06825e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3478 | 0.3478 | 0.3478 | 0.0 | 79.41 Neigh | 0.037847 | 0.037847 | 0.037847 | 0.0 | 8.64 Comm | 0.01363 | 0.01363 | 0.01363 | 0.0 | 3.11 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.11 Other | | 0.03813 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566453 -329.72108 -329.72108 270.08395 -62.040898 27.862486 844.43025 -329.72108 0 1566500 -329.72504 -329.72504 -11.631256 -21.829831 -11.948754 -1.1151824 -329.72504 0 1566600 -329.72513 -329.72513 -1.4342956 -1.6998968 2.6413236 -5.2443138 -329.72513 0 1566700 -329.72513 -329.72513 0.06392106 -0.58279229 -0.36450609 1.1390616 -329.72513 0 1566800 -329.72513 -329.72513 -0.66174251 -0.82706545 -0.84928137 -0.30888072 -329.72513 0 1566900 -329.72513 -329.72513 0.031959028 0.027036843 0.05624456 0.012595681 -329.72513 0 1566954 -329.72513 -329.72513 -0.0001495545 0.00051377035 -0.0001261022 -0.00083633164 -329.72513 0 Loop time of 0.449064 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.721080291 -329.725134945 -329.725134945 Force two-norm initial, final = 1.08681 1.82962e-06 Force max component initial, final = 1.04846 1.03831e-06 Final line search alpha, max atom move = 1 1.03831e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35106 | 0.35106 | 0.35106 | 0.0 | 78.18 Neigh | 0.04093 | 0.04093 | 0.04093 | 0.0 | 9.11 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 3.33 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.14 Other | | 0.04139 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566954 -329.67792 -329.67792 207.76006 -62.27562 13.864772 671.69103 -329.67792 0 1567000 -329.68043 -329.68043 3.2318405 13.609517 1.1900566 -5.1040524 -329.68043 0 1567100 -329.68049 -329.68049 1.0642295 1.2748945 1.3981047 0.51968926 -329.68049 0 1567200 -329.68049 -329.68049 0.40111707 0.60711331 0.10303796 0.49319994 -329.68049 0 1567300 -329.68049 -329.68049 0.072731187 0.070879689 0.065160609 0.082153262 -329.68049 0 1567400 -329.68049 -329.68049 0.0049402623 0.015738088 -0.00055325907 -0.00036404211 -329.68049 0 1567500 -329.68049 -329.68049 -0.001105697 -0.0013914789 -0.00078349405 -0.001142118 -329.68049 0 1567600 -329.68049 -329.68049 1.3929562e-05 -0.000396241 0.00016338195 0.00027464773 -329.68049 0 1567676 -329.68049 -329.68049 9.7062836e-08 3.9138784e-06 -3.8152394e-06 1.925495e-07 -329.68049 0 Loop time of 0.622031 on 1 procs for 722 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.677923303 -329.680487898 -329.680487898 Force two-norm initial, final = 0.865485 7.06618e-09 Force max component initial, final = 0.834179 4.86204e-09 Final line search alpha, max atom move = 1 4.86204e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50943 | 0.50943 | 0.50943 | 0.0 | 81.90 Neigh | 0.03585 | 0.03585 | 0.03585 | 0.0 | 5.76 Comm | 0.018649 | 0.018649 | 0.018649 | 0.0 | 3.00 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.12 Other | | 0.05721 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 63 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 : 1567676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567676 -329.64458 -329.64458 155.10275 -40.844154 3.5836319 502.56878 -329.64458 0 1567700 -329.64593 -329.64593 -16.302623 -75.977689 6.3874561 20.682366 -329.64593 0 1567800 -329.64602 -329.64602 2.4574489 2.2664097 2.9082016 2.1977355 -329.64602 0 1567900 -329.64603 -329.64603 -0.64949354 -0.5290405 -1.193824 -0.2256161 -329.64603 0 1568000 -329.64603 -329.64603 -0.12048417 0.028900068 -0.28019655 -0.11015603 -329.64603 0 1568100 -329.64603 -329.64603 -0.0050662794 0.065747702 -0.01294208 -0.06800446 -329.64603 0 1568200 -329.64603 -329.64603 -1.6059718e-05 -8.3487217e-05 -7.8645066e-05 0.00011395313 -329.64603 0 1568300 -329.64603 -329.64603 -3.3318076e-07 2.1419563e-07 -9.9196266e-07 -2.2177525e-07 -329.64603 0 1568400 -329.64603 -329.64603 -4.059553e-09 -1.6047373e-08 1.5843273e-08 -1.1974558e-08 -329.64603 0 1568476 -329.64603 -329.64603 -3.0539451e-09 -4.126894e-09 7.775505e-09 -1.2810446e-08 -329.64603 0 Loop time of 0.805357 on 1 procs for 800 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644578721 -329.646026115 -329.646026115 Force two-norm initial, final = 0.646966 2.23554e-11 Force max component initial, final = 0.624256 1.59113e-11 Final line search alpha, max atom move = 1 1.59113e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66895 | 0.66895 | 0.66895 | 0.0 | 83.06 Neigh | 0.038763 | 0.038763 | 0.038763 | 0.0 | 4.81 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.55 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.10 Other | | 0.07613 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568476 -329.62166 -329.62166 109.33628 -7.5945393 -1.9481737 337.55156 -329.62166 0 1568500 -329.62229 -329.62229 -16.005586 -36.533315 -31.105373 19.621931 -329.62229 0 1568600 -329.62233 -329.62233 0.78712236 0.89540577 -0.049350743 1.5153121 -329.62233 0 1568700 -329.62233 -329.62233 -0.053678402 -0.059118028 0.024960624 -0.1268778 -329.62233 0 1568800 -329.62233 -329.62233 -0.31672079 -0.30145121 -0.23584007 -0.41287107 -329.62233 0 1568900 -329.62233 -329.62233 0.022588818 0.023542435 0.025816506 0.018407512 -329.62233 0 1569000 -329.62233 -329.62233 3.9975216e-05 8.5164869e-06 8.589083e-05 2.551833e-05 -329.62233 0 1569100 -329.62233 -329.62233 -7.2311917e-09 2.4900463e-07 1.0475017e-08 -2.8117322e-07 -329.62233 0 1569194 -329.62233 -329.62233 -6.6564295e-08 -4.8966091e-08 1.9953225e-07 -3.5025904e-07 -329.62233 0 Loop time of 0.616304 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 = -329.621661098 -329.622328511 -329.622328511 Force two-norm initial, final = 0.433526 5.06778e-10 Force max component initial, final = 0.41934 4.35115e-10 Final line search alpha, max atom move = 1 4.35115e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51441 | 0.51441 | 0.51441 | 0.0 | 83.47 Neigh | 0.020612 | 0.020612 | 0.020612 | 0.0 | 3.34 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 3.12 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.13 Other | | 0.06116 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1569194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569194 -329.60995 -329.60995 59.734831 11.211286 -2.9904573 170.98366 -329.60995 0 1569200 -329.61007 -329.61007 24.598472 1.8072521 23.850965 48.137199 -329.61007 0 1569300 -329.61013 -329.61013 4.2443776 2.5733161 5.0558255 5.1039914 -329.61013 0 1569400 -329.61013 -329.61013 0.10965613 0.15158814 0.22096483 -0.043584568 -329.61013 0 1569500 -329.61013 -329.61013 0.029387053 -0.0060158456 0.028250067 0.065926936 -329.61013 0 1569600 -329.61013 -329.61013 0.00025237576 0.0001720833 4.7028135e-05 0.00053801584 -329.61013 0 1569662 -329.61013 -329.61013 -0.00012384631 -0.00023779506 -0.00022125905 8.7515173e-05 -329.61013 0 Loop time of 0.736384 on 1 procs for 468 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.609946692 -329.610131559 -329.610131559 Force two-norm initial, final = 0.220518 4.23952e-07 Force max component initial, final = 0.212434 2.95455e-07 Final line search alpha, max atom move = 1 2.95455e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63488 | 0.63488 | 0.63488 | 0.0 | 86.22 Neigh | 0.025911 | 0.025911 | 0.025911 | 0.0 | 3.52 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 3.23 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.06 Other | | 0.05125 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1569662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569662 -329.60988 -329.60988 0.1154784 1.1338916 -1.2302139 0.44275756 -329.60988 0 1569700 -329.60989 -329.60989 -0.760505 0.71931171 -0.72925366 -2.271573 -329.60989 0 1569800 -329.60989 -329.60989 -0.5882851 -1.2938673 0.062162581 -0.5331506 -329.60989 0 1569900 -329.60989 -329.60989 -0.79420197 -1.1045263 0.094130985 -1.3722106 -329.60989 0 1570000 -329.60989 -329.60989 -0.24756078 0.2226146 -0.4606219 -0.50467505 -329.60989 0 1570100 -329.60989 -329.60989 -0.0042704893 -0.030392406 -0.016851226 0.034432165 -329.60989 0 1570200 -329.60989 -329.60989 -4.7421219e-05 -5.1700924e-05 -5.0233554e-05 -4.032918e-05 -329.60989 0 1570300 -329.60989 -329.60989 -5.0153864e-06 -4.8537647e-06 -4.6966822e-06 -5.4957123e-06 -329.60989 0 1570400 -329.60989 -329.60989 1.0115944e-07 1.1497154e-07 -7.0148208e-09 1.955216e-07 -329.60989 0 1570466 -329.60989 -329.60989 -1.013855e-09 1.0824376e-09 -1.6920044e-09 -2.4319983e-09 -329.60989 0 Loop time of 0.6164 on 1 procs for 804 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.609880519 -329.609893809 -329.609893809 Force two-norm initial, final = 0.0154571 5.28805e-12 Force max component initial, final = 0.00565187 3.02173e-12 Final line search alpha, max atom move = 1 3.02173e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53866 | 0.53866 | 0.53866 | 0.0 | 87.39 Neigh | 0.0022476 | 0.0022476 | 0.0022476 | 0.0 | 0.36 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 2.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.12 Other | | 0.05671 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570466 -329.62145 -329.62145 -58.047143 -10.363178 0.8797547 -164.65801 -329.62145 0 1570500 -329.62162 -329.62162 -5.6590362 -6.8972582 0.80092705 -10.880778 -329.62162 0 1570600 -329.62163 -329.62163 -0.69893983 -0.41888745 -0.86845194 -0.8094801 -329.62163 0 1570700 -329.62163 -329.62163 0.0078278118 0.024124297 0.011729461 -0.012370323 -329.62163 0 1570800 -329.62163 -329.62163 -0.040329006 -0.073964708 -0.056149575 0.009127265 -329.62163 0 1570895 -329.62163 -329.62163 0.00017799996 0.00040194043 0.00029360536 -0.00016154591 -329.62163 0 Loop time of 0.334452 on 1 procs for 429 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 = -329.621453665 -329.621627768 -329.621627768 Force two-norm initial, final = 0.212098 7.4704e-07 Force max component initial, final = 0.204586 4.99383e-07 Final line search alpha, max atom move = 1 4.99383e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28075 | 0.28075 | 0.28075 | 0.0 | 83.94 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 3.27 Comm | 0.010337 | 0.010337 | 0.010337 | 0.0 | 3.09 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.13 Other | | 0.03192 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570895 -329.64428 -329.64428 -103.19043 5.637147 0.76695258 -315.9754 -329.64428 0 1570900 -329.64476 -329.64476 -82.592109 -156.54679 -117.93102 26.70148 -329.64476 0 1571000 -329.6449 -329.6449 10.092059 4.5882147 18.470225 7.2177364 -329.6449 0 1571100 -329.6449 -329.6449 -0.047486351 -0.30352059 -0.11301775 0.27407929 -329.6449 0 1571200 -329.6449 -329.6449 0.014588419 0.045566925 0.13555263 -0.1373543 -329.6449 0 1571300 -329.6449 -329.6449 -0.0068035349 -0.22726935 -0.069373856 0.2762326 -329.6449 0 1571400 -329.6449 -329.6449 -0.0048626125 0.074675253 -0.0099993805 -0.07926371 -329.6449 0 1571500 -329.6449 -329.6449 0.0016574721 -0.0039566267 -0.004606116 0.013535159 -329.6449 0 1571600 -329.6449 -329.6449 0.00019576789 0.0026142217 -0.0021193046 9.2386602e-05 -329.6449 0 1571700 -329.6449 -329.6449 8.2510814e-05 6.7190106e-05 0.00011642504 6.3917296e-05 -329.6449 0 1571800 -329.6449 -329.6449 5.9943547e-06 6.2089881e-06 8.469448e-06 3.3046279e-06 -329.6449 0 1571900 -329.6449 -329.6449 4.5338544e-10 6.5823578e-08 -5.3919877e-08 -1.0543545e-08 -329.6449 0 1571953 -329.6449 -329.6449 4.7080386e-10 2.34424e-11 2.2965956e-10 1.1593096e-09 -329.6449 0 Loop time of 0.890112 on 1 procs for 1058 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 = -329.644275345 -329.644899812 -329.644899812 Force two-norm initial, final = 0.405779 3.95335e-12 Force max component initial, final = 0.392575 1.44039e-12 Final line search alpha, max atom move = 1 1.44039e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75631 | 0.75631 | 0.75631 | 0.0 | 84.97 Neigh | 0.017468 | 0.017468 | 0.017468 | 0.0 | 1.96 Comm | 0.024513 | 0.024513 | 0.024513 | 0.0 | 2.75 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.11 Other | | 0.09061 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1571953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571953 -329.67768 -329.67768 -141.82463 36.588036 -3.5046087 -458.55731 -329.67768 0 1572000 -329.67898 -329.67898 8.4432373 11.420463 10.035597 3.873652 -329.67898 0 1572100 -329.67901 -329.67901 -0.50703084 -0.75605507 -0.58351754 -0.18151991 -329.67901 0 1572200 -329.67901 -329.67901 0.34505523 0.32668236 0.26093506 0.44754827 -329.67901 0 1572300 -329.67901 -329.67901 0.04309203 -0.15145792 0.35807442 -0.077340409 -329.67901 0 1572400 -329.67901 -329.67901 0.011053566 0.016701631 0.040675563 -0.024216496 -329.67901 0 1572500 -329.67901 -329.67901 -0.015384365 -0.012141384 -0.060592763 0.026581052 -329.67901 0 1572600 -329.67901 -329.67901 0.0092639481 0.0057516144 0.034492113 -0.012451883 -329.67901 0 1572700 -329.67901 -329.67901 -0.0089310829 0.024889096 -0.053231464 0.0015491193 -329.67901 0 1572800 -329.67901 -329.67901 -2.6792863e-06 -1.2744845e-05 -1.7409316e-05 2.2116302e-05 -329.67901 0 1572896 -329.67901 -329.67901 -3.779392e-06 -4.1593738e-06 -4.3647601e-06 -2.8140421e-06 -329.67901 0 Loop time of 0.72104 on 1 procs for 943 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.677675079 -329.679011381 -329.679011381 Force two-norm initial, final = 0.590413 8.31192e-09 Force max component initial, final = 0.569667 5.42164e-09 Final line search alpha, max atom move = 1 5.42164e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60872 | 0.60872 | 0.60872 | 0.0 | 84.42 Neigh | 0.021939 | 0.021939 | 0.021939 | 0.0 | 3.04 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 3.05 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.13 Other | | 0.0673 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572896 -329.72114 -329.72114 -186.09014 55.655057 -12.286943 -601.63852 -329.72114 0 1572900 -329.72191 -329.72191 -533.64008 -861.04517 -582.16302 -157.71206 -329.72191 0 1573000 -329.72348 -329.72348 5.6548561 15.765487 1.5201588 -0.32107722 -329.72348 0 1573100 -329.72349 -329.72349 -0.049471267 0.020273432 -0.073930065 -0.094757167 -329.72349 0 1573200 -329.72349 -329.72349 0.11193288 0.16057945 0.048277876 0.1269413 -329.72349 0 1573300 -329.72349 -329.72349 -0.006926924 -0.017490465 0.0009618994 -0.0042522065 -329.72349 0 1573400 -329.72349 -329.72349 -2.0692103e-05 -1.2352005e-05 -3.4798121e-05 -1.4926183e-05 -329.72349 0 1573500 -329.72349 -329.72349 3.0021609e-09 5.709901e-07 -5.1178482e-07 -5.0198795e-08 -329.72349 0 1573600 -329.72349 -329.72349 1.4139376e-09 -1.9718697e-07 6.0970027e-08 1.4045876e-07 -329.72349 0 1573700 -329.72349 -329.72349 2.8171131e-09 9.4338596e-09 2.9219346e-09 -3.9044547e-09 -329.72349 0 1573711 -329.72349 -329.72349 1.1808516e-09 2.6029866e-10 1.5341462e-10 3.1288415e-09 -329.72349 0 Loop time of 0.80996 on 1 procs for 815 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.721141124 -329.723489613 -329.723489613 Force two-norm initial, final = 0.775302 7.63525e-12 Force max component initial, final = 0.747317 3.88676e-12 Final line search alpha, max atom move = 1 3.88676e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69909 | 0.69909 | 0.69909 | 0.0 | 86.31 Neigh | 0.030813 | 0.030813 | 0.030813 | 0.0 | 3.80 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 2.50 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.0588 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573711 -329.77469 -329.77469 -240.14594 52.303167 -24.62911 -748.11187 -329.77469 0 1573800 -329.77838 -329.77838 -6.0546809 -2.2244429 -7.6864004 -8.2531993 -329.77838 0 1573900 -329.7784 -329.7784 0.38648948 -2.9264548 4.9227585 -0.8368352 -329.7784 0 1574000 -329.7784 -329.7784 0.043462676 0.057360505 0.12558748 -0.052559956 -329.7784 0 1574100 -329.7784 -329.7784 0.00097566712 0.00061709228 0.00072325141 0.0015866577 -329.7784 0 1574200 -329.7784 -329.7784 2.7041106e-07 -6.8405154e-07 -4.0819919e-07 1.9034839e-06 -329.7784 0 1574300 -329.7784 -329.7784 7.5782177e-08 4.5635636e-08 8.6769155e-08 9.4941741e-08 -329.7784 0 1574329 -329.7784 -329.7784 -5.4062379e-09 -1.0230884e-08 -2.718657e-09 -3.2691728e-09 -329.7784 0 Loop time of 0.483125 on 1 procs for 618 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 = -329.774690236 -329.778400359 -329.778400359 Force two-norm initial, final = 0.962301 1.41146e-11 Force max component initial, final = 0.929092 1.27014e-11 Final line search alpha, max atom move = 1 1.27014e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 80.91 Neigh | 0.031945 | 0.031945 | 0.031945 | 0.0 | 6.61 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 3.23 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.12 Other | | 0.04397 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574329 -329.83885 -329.83885 -299.16205 32.228489 -37.722907 -891.99173 -329.83885 0 1574400 -329.84417 -329.84417 -22.19395 -53.139611 -17.514985 4.0727461 -329.84417 0 1574500 -329.84425 -329.84425 -1.2285173 -2.7238266 0.86345742 -1.8251829 -329.84425 0 1574600 -329.84425 -329.84425 -0.35239452 -0.5877523 -0.60347721 0.13404597 -329.84425 0 1574700 -329.84425 -329.84425 0.00047934902 1.0919789 -0.78258227 -0.30795858 -329.84425 0 1574800 -329.84425 -329.84425 -0.32021705 -0.22038636 -0.32576389 -0.4145009 -329.84425 0 1574900 -329.84425 -329.84425 -0.017069006 0.017927387 -0.053857744 -0.015276661 -329.84425 0 1575000 -329.84425 -329.84425 0.0073364377 0.0025882481 -0.0060811493 0.025502214 -329.84425 0 1575100 -329.84425 -329.84425 -0.00065681308 -0.0056748903 -0.0056621399 0.0093665909 -329.84425 0 1575200 -329.84425 -329.84425 -1.0599587e-05 -0.0003709671 0.00039022404 -5.1055701e-05 -329.84425 0 1575300 -329.84425 -329.84425 4.7084852e-07 6.461267e-07 3.1251495e-07 4.5390392e-07 -329.84425 0 1575341 -329.84425 -329.84425 1.5274237e-08 3.3183641e-08 2.2299138e-07 -2.1035231e-07 -329.84425 0 Loop time of 0.994399 on 1 procs for 1012 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 = -329.838854077 -329.844253715 -329.844253715 Force two-norm initial, final = 1.14548 3.96569e-10 Force max component initial, final = 1.10752 2.76799e-10 Final line search alpha, max atom move = 1 2.76799e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85762 | 0.85762 | 0.85762 | 0.0 | 86.25 Neigh | 0.031642 | 0.031642 | 0.031642 | 0.0 | 3.18 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.34 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.09 Other | | 0.08074 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 85 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575341 -329.91417 -329.91417 -351.74378 8.3915671 -46.400204 -1017.2227 -329.91417 0 1575400 -329.92127 -329.92127 -37.001656 -5.2093202 -69.917743 -35.877906 -329.92127 0 1575500 -329.9214 -329.9214 -5.8498188 2.9877186 -0.98767807 -19.549497 -329.9214 0 1575600 -329.9214 -329.9214 0.49864048 0.75519087 0.25648076 0.48424981 -329.9214 0 1575700 -329.9214 -329.9214 0.2180993 0.32690994 -1.8867003 2.2140882 -329.9214 0 1575799 -329.9214 -329.9214 0.0028226392 -0.001182238 0.0047108569 0.0049392986 -329.9214 0 Loop time of 0.362497 on 1 procs for 458 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.914173787 -329.921403684 -329.921403684 Force two-norm initial, final = 1.30594 1.6809e-05 Force max component initial, final = 1.26265 6.13184e-06 Final line search alpha, max atom move = 1 6.13184e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28202 | 0.28202 | 0.28202 | 0.0 | 77.80 Neigh | 0.036374 | 0.036374 | 0.036374 | 0.0 | 10.03 Comm | 0.012272 | 0.012272 | 0.012272 | 0.0 | 3.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.12 Other | | 0.03132 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575799 -330.00008 -330.00008 -385.34902 -7.5446822 -45.465381 -1103.037 -330.00008 0 1575800 -330.00058 -330.00058 323.88978 492.42629 464.98296 14.260091 -330.00058 0 1575900 -330.00885 -330.00885 -2.2773137 20.763433 -4.267127 -23.328247 -330.00885 0 1576000 -330.00893 -330.00893 -6.9286162 -9.5345092 -11.867947 0.61660738 -330.00893 0 1576100 -330.00893 -330.00893 1.547524 0.45834674 2.8193663 1.364859 -330.00893 0 1576200 -330.00893 -330.00893 -0.18824322 -0.22668146 -0.22394243 -0.11410577 -330.00893 0 1576300 -330.00893 -330.00893 -0.10709194 -0.23181709 -0.09330736 0.0038486314 -330.00893 0 1576400 -330.00893 -330.00893 -0.030394253 -0.025831054 -0.065959586 0.00060788261 -330.00893 0 1576500 -330.00893 -330.00893 -0.06813669 0.028308843 -0.23139129 -0.0013276252 -330.00893 0 1576600 -330.00893 -330.00893 -0.0082746619 0.0053972458 -0.016173418 -0.014047814 -330.00893 0 1576700 -330.00893 -330.00893 1.5852585e-05 -0.000259317 6.1610336e-05 0.00024526442 -330.00893 0 1576800 -330.00893 -330.00893 4.4388294e-07 2.6946268e-06 9.7842911e-07 -2.341407e-06 -330.00893 0 1576900 -330.00893 -330.00893 5.4962669e-09 1.0274399e-07 -8.5356976e-08 -8.9821785e-10 -330.00893 0 1576941 -330.00893 -330.00893 5.5485062e-08 6.6150771e-08 6.7518077e-09 9.3552608e-08 -330.00893 0 Loop time of 0.853315 on 1 procs for 1142 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.000082709 -330.008932448 -330.008932448 Force two-norm initial, final = 1.41715 1.42791e-10 Force max component initial, final = 1.36871 1.16105e-10 Final line search alpha, max atom move = 1 1.16105e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69647 | 0.69647 | 0.69647 | 0.0 | 81.62 Neigh | 0.050377 | 0.050377 | 0.050377 | 0.0 | 5.90 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 3.30 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.12 Other | | 0.07713 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576941 -330.09388 -330.09388 -398.92291 -21.434538 -35.26017 -1140.074 -330.09388 0 1577000 -330.1037 -330.1037 8.6833376 9.7953165 7.8829518 8.3717444 -330.1037 0 1577100 -330.10386 -330.10386 -0.11146834 0.62889328 -0.77144854 -0.19184976 -330.10386 0 1577200 -330.10386 -330.10386 0.49165429 0.27529186 0.83471939 0.36495162 -330.10386 0 1577300 -330.10386 -330.10386 0.0045013641 -0.0071424364 -0.0062261884 0.026872717 -330.10386 0 1577400 -330.10386 -330.10386 0.0015230302 0.0009682554 -0.028391942 0.031992777 -330.10386 0 1577500 -330.10386 -330.10386 0.0006507551 2.1223122e-05 0.0042354314 -0.0023043892 -330.10386 0 1577600 -330.10386 -330.10386 -0.00020946152 -0.00021274504 -0.00022631978 -0.00018931975 -330.10386 0 1577700 -330.10386 -330.10386 -6.4440046e-09 -3.4918926e-09 -5.1774803e-09 -1.0662641e-08 -330.10386 0 1577730 -330.10386 -330.10386 -2.3378483e-10 5.9303238e-10 1.5885415e-09 -2.8829284e-09 -330.10386 0 Loop time of 0.675953 on 1 procs for 789 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.093880987 -330.103863504 -330.103863504 Force two-norm initial, final = 1.46673 5.36448e-12 Force max component initial, final = 1.41416 3.57675e-12 Final line search alpha, max atom move = 1 3.57675e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55814 | 0.55814 | 0.55814 | 0.0 | 82.57 Neigh | 0.040284 | 0.040284 | 0.040284 | 0.0 | 5.96 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 2.97 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.11 Other | | 0.05653 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 113 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577730 -330.19092 -330.19092 -399.53981 -48.876719 -19.46895 -1130.2738 -330.19092 0 1577800 -330.20123 -330.20123 3.3594233 -0.27412152 22.945531 -12.59314 -330.20123 0 1577900 -330.20139 -330.20139 -2.8084804 -1.4907627 -8.3121267 1.3774482 -330.20139 0 1578000 -330.2014 -330.2014 -0.20123828 -0.28468503 0.32023728 -0.6392671 -330.2014 0 1578100 -330.2014 -330.2014 -0.02140238 -0.090290924 0.010398039 0.015685745 -330.2014 0 1578200 -330.2014 -330.2014 -0.042013967 -0.0022816991 -0.10669331 -0.017066892 -330.2014 0 1578300 -330.2014 -330.2014 -0.098653095 -0.12354435 -0.0968243 -0.075590639 -330.2014 0 1578400 -330.2014 -330.2014 -0.019425621 0.0011092872 -0.034485989 -0.024900162 -330.2014 0 1578500 -330.2014 -330.2014 0.0094914063 0.0077779785 -0.023485922 0.044182163 -330.2014 0 1578600 -330.2014 -330.2014 -0.0012599104 -0.001650627 -0.00085313144 -0.0012759728 -330.2014 0 1578627 -330.2014 -330.2014 -1.3775006e-05 -9.1891834e-05 0.00014922157 -9.8654751e-05 -330.2014 0 Loop time of 0.712538 on 1 procs for 897 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 = -330.190916586 -330.201399733 -330.201399733 Force two-norm initial, final = 1.45728 2.51843e-07 Force max component initial, final = 1.40151 1.84966e-07 Final line search alpha, max atom move = 1 1.84966e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58173 | 0.58173 | 0.58173 | 0.0 | 81.64 Neigh | 0.042863 | 0.042863 | 0.042863 | 0.0 | 6.02 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 3.16 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.12 Other | | 0.06438 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578627 -330.28517 -330.28517 -383.59262 -88.313275 4.3340511 -1066.7986 -330.28517 0 1578700 -330.2951 -330.2951 -14.927464 24.75145 -34.991112 -34.542731 -330.2951 0 1578800 -330.29525 -330.29525 12.824564 10.325732 12.343276 15.804684 -330.29525 0 1578900 -330.29525 -330.29525 -2.4493328 -4.344823 -4.7525414 1.7493659 -330.29525 0 1579000 -330.29525 -330.29525 -0.08912038 -0.25289298 -0.039633334 0.025165172 -330.29525 0 1579092 -330.29525 -330.29525 -0.014826213 -0.026555125 -0.029917641 0.011994127 -330.29525 0 Loop time of 0.484051 on 1 procs for 465 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285171089 -330.29525447 -330.29525447 Force two-norm initial, final = 1.38068 5.19877e-05 Force max component initial, final = 1.32235 3.70706e-05 Final line search alpha, max atom move = 1 3.70706e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37436 | 0.37436 | 0.37436 | 0.0 | 77.34 Neigh | 0.053519 | 0.053519 | 0.053519 | 0.0 | 11.06 Comm | 0.013964 | 0.013964 | 0.013964 | 0.0 | 2.88 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.04171 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 141 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579092 -330.3692 -330.3692 -338.48369 -126.80673 39.819635 -928.46399 -330.3692 0 1579100 -330.37576 -330.37576 5.1151366 -7.5720088 53.159307 -30.241889 -330.37576 0 1579200 -330.3776 -330.3776 -8.4979498 1.6652614 -15.494278 -11.664832 -330.3776 0 1579300 -330.37761 -330.37761 1.0035502 2.0053767 1.0280517 -0.02277793 -330.37761 0 1579400 -330.37761 -330.37761 0.38937928 -0.05687842 0.2077638 1.0172524 -330.37761 0 1579500 -330.37761 -330.37761 0.077758401 0.22925223 -0.3603676 0.36439058 -330.37761 0 1579600 -330.37761 -330.37761 0.19138504 0.064590883 0.20084752 0.30871673 -330.37761 0 1579700 -330.37761 -330.37761 0.10127601 0.1379926 0.10977078 0.05606466 -330.37761 0 1579800 -330.37761 -330.37761 -0.13771456 -0.21641736 -0.055851776 -0.14087455 -330.37761 0 1579900 -330.37761 -330.37761 -2.6722302e-06 3.620613e-05 -6.0822514e-06 -3.8140569e-05 -330.37761 0 1579974 -330.37761 -330.37761 -1.9274778e-05 0.00011354138 -0.00021570685 4.4341138e-05 -330.37761 0 Loop time of 0.655696 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 = -330.36920154 -330.377613131 -330.377613131 Force two-norm initial, final = 1.21089 3.07876e-07 Force max component initial, final = 1.15051 2.67186e-07 Final line search alpha, max atom move = 1 2.67186e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53677 | 0.53677 | 0.53677 | 0.0 | 81.86 Neigh | 0.036185 | 0.036185 | 0.036185 | 0.0 | 5.52 Comm | 0.021063 | 0.021063 | 0.021063 | 0.0 | 3.21 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.12 Other | | 0.06072 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579974 -330.4347 -330.4347 -251.60976 -151.44422 83.16364 -686.54869 -330.4347 0 1580000 -330.43965 -330.43965 1.0471401 -2.2573052 -25.49791 30.896635 -330.43965 0 1580100 -330.43998 -330.43998 3.1987784 -6.6210442 7.7267462 8.4906331 -330.43998 0 1580200 -330.44 -330.44 0.60965067 1.0880788 0.82876518 -0.087891972 -330.44 0 1580300 -330.44 -330.44 -0.27706486 0.20922976 -0.055647424 -0.98477692 -330.44 0 1580400 -330.44 -330.44 -0.10638183 -0.25553989 -0.31742881 0.2538232 -330.44 0 1580500 -330.44 -330.44 0.03730268 0.0012126206 -0.022658384 0.1333538 -330.44 0 1580570 -330.44 -330.44 -0.0024685854 -0.034586639 -0.021063821 0.048244703 -330.44 0 Loop time of 0.465854 on 1 procs for 596 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.43469633 -330.440004703 -330.440004703 Force two-norm initial, final = 0.914104 8.74599e-05 Force max component initial, final = 0.850493 5.97792e-05 Final line search alpha, max atom move = 1 5.97792e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36041 | 0.36041 | 0.36041 | 0.0 | 77.37 Neigh | 0.048161 | 0.048161 | 0.048161 | 0.0 | 10.34 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 3.41 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.11 Other | | 0.04077 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580570 -330.47489 -330.47489 -124.15465 -150.49652 126.89196 -348.85939 -330.47489 0 1580600 -330.47643 -330.47643 18.667514 9.5379457 17.761108 28.703487 -330.47643 0 1580700 -330.47656 -330.47656 -0.33177039 -0.22495267 -1.5505465 0.78018799 -330.47656 0 1580800 -330.47656 -330.47656 -0.14958104 -0.7309011 0.42487566 -0.14271766 -330.47656 0 1580900 -330.47656 -330.47656 0.73678344 1.1095094 0.4620115 0.6388294 -330.47656 0 1581000 -330.47656 -330.47656 0.12661209 0.042750028 0.19718491 0.13990134 -330.47656 0 1581083 -330.47656 -330.47656 6.4005502e-06 9.550531e-05 -0.00081770984 0.00074140618 -330.47656 0 Loop time of 0.388926 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474885191 -330.476564366 -330.476564366 Force two-norm initial, final = 0.51507 1.73331e-06 Force max component initial, final = 0.432066 1.01238e-06 Final line search alpha, max atom move = 1 1.01238e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31515 | 0.31515 | 0.31515 | 0.0 | 81.03 Neigh | 0.024905 | 0.024905 | 0.024905 | 0.0 | 6.40 Comm | 0.012692 | 0.012692 | 0.012692 | 0.0 | 3.26 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.12 Other | | 0.0356 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 1581083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581083 -330.48758 -330.48758 -0.81585697 -149.37385 171.24543 -24.31915 -330.48758 0 1581100 -330.4877 -330.4877 -12.408692 -21.129749 -1.8979783 -14.19835 -330.4877 0 1581200 -330.48771 -330.48771 1.0056987 4.8258304 -3.5401189 1.7313845 -330.48771 0 1581300 -330.48771 -330.48771 -0.80073792 -1.7837993 0.34460612 -0.96302058 -330.48771 0 1581400 -330.48771 -330.48771 -0.14544789 0.032890863 -0.97551316 0.50627861 -330.48771 0 1581500 -330.48771 -330.48771 -0.02190091 -0.02368439 0.099939077 -0.14195742 -330.48771 0 1581600 -330.48771 -330.48771 -7.1087062e-05 -0.00017211314 -1.721128e-05 -2.3936769e-05 -330.48771 0 1581700 -330.48771 -330.48771 -6.1874131e-08 -2.0556033e-06 1.8404529e-06 2.9527976e-08 -330.48771 0 1581743 -330.48771 -330.48771 9.069866e-09 2.937356e-09 2.3893782e-08 3.7846021e-10 -330.48771 0 Loop time of 0.487001 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48757621 -330.48771096 -330.48771096 Force two-norm initial, final = 0.285114 3.59209e-11 Force max component initial, final = 0.212062 2.95821e-11 Final line search alpha, max atom move = 1 2.95821e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41628 | 0.41628 | 0.41628 | 0.0 | 85.48 Neigh | 0.0076737 | 0.0076737 | 0.0076737 | 0.0 | 1.58 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 3.07 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.12 Other | | 0.04735 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 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 : 1581743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581743 -330.47531 -330.47531 112.4756 -163.08468 223.41968 277.0918 -330.47531 0 1581800 -330.47608 -330.47608 1.0097201 -17.291867 7.209478 13.111549 -330.47608 0 1581900 -330.47609 -330.47609 0.18372723 0.3515002 0.18060467 0.019076805 -330.47609 0 1582000 -330.47609 -330.47609 0.33796081 -0.14375311 0.80609038 0.35154517 -330.47609 0 1582100 -330.47609 -330.47609 -0.017647425 -0.21016892 0.30551542 -0.14828877 -330.47609 0 1582200 -330.47609 -330.47609 0.089324874 0.041020195 0.10555549 0.12139893 -330.47609 0 1582300 -330.47609 -330.47609 0.016846578 0.012068454 0.0027699316 0.035701347 -330.47609 0 1582400 -330.47609 -330.47609 0.00037541057 -0.0016267008 0.0010406041 0.0017123284 -330.47609 0 1582500 -330.47609 -330.47609 -1.620333e-05 -9.3202056e-06 -5.3509349e-06 -3.3938848e-05 -330.47609 0 1582600 -330.47609 -330.47609 -1.3748469e-09 -2.9058272e-09 -2.1596819e-10 -1.0027455e-09 -330.47609 0 1582650 -330.47609 -330.47609 9.5782998e-09 8.4776339e-09 1.5086436e-08 5.170829e-09 -330.47609 0 Loop time of 0.834604 on 1 procs for 907 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 = -330.475308695 -330.476093733 -330.476093733 Force two-norm initial, final = 0.496296 2.32731e-11 Force max component initial, final = 0.343137 1.86796e-11 Final line search alpha, max atom move = 1 1.86796e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67069 | 0.67069 | 0.67069 | 0.0 | 80.36 Neigh | 0.019827 | 0.019827 | 0.019827 | 0.0 | 2.38 Comm | 0.033302 | 0.033302 | 0.033302 | 0.0 | 3.99 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.10 Other | | 0.1098 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582650 -330.4448 -330.4448 177.99736 -178.98167 244.76576 468.20798 -330.4448 0 1582700 -330.44667 -330.44667 2.0298472 3.3847465 1.7153017 0.98949338 -330.44667 0 1582800 -330.44671 -330.44671 2.2546378 4.9746225 2.9200578 -1.1307668 -330.44671 0 1582900 -330.44671 -330.44671 0.019620745 -0.038922836 0.14710956 -0.049324486 -330.44671 0 1583000 -330.44671 -330.44671 -0.15718828 -0.26740689 0.047781036 -0.251939 -330.44671 0 1583100 -330.44671 -330.44671 0.0016342828 -0.0051376672 0.012423568 -0.0023830528 -330.44671 0 1583200 -330.44671 -330.44671 1.1606674e-06 -3.351927e-06 -6.4968851e-07 7.4836176e-06 -330.44671 0 1583300 -330.44671 -330.44671 4.1673383e-08 -1.3947972e-07 8.1367612e-07 -5.4917624e-07 -330.44671 0 1583394 -330.44671 -330.44671 -4.7891195e-08 -4.1738676e-09 -1.3927191e-07 -2.278078e-10 -330.44671 0 Loop time of 0.563305 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.444804139 -330.446708561 -330.446708561 Force two-norm initial, final = 0.712726 1.73629e-10 Force max component initial, final = 0.579854 1.72468e-10 Final line search alpha, max atom move = 1 1.72468e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47206 | 0.47206 | 0.47206 | 0.0 | 83.80 Neigh | 0.019904 | 0.019904 | 0.019904 | 0.0 | 3.53 Comm | 0.017588 | 0.017588 | 0.017588 | 0.0 | 3.12 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.12 Other | | 0.05297 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583394 -330.48049 -330.48049 -149.01063 -28.994704 -7.6479934 -410.3892 -330.48049 0 1583400 -330.48181 -330.48181 115.31192 114.02543 21.098451 210.81188 -330.48181 0 1583500 -330.4822 -330.4822 0.96203014 1.0909809 -1.8482268 3.6433363 -330.4822 0 1583600 -330.4822 -330.4822 -0.052601086 -0.22421138 -0.07705525 0.14346337 -330.4822 0 1583700 -330.4822 -330.4822 0.060286639 0.087006907 -0.4497744 0.54362741 -330.4822 0 1583800 -330.4822 -330.4822 0.013665023 0.047805569 -0.0046387191 -0.0021717794 -330.4822 0 1583900 -330.4822 -330.4822 0.002868322 0.0023581777 0.0039491174 0.002297671 -330.4822 0 1584000 -330.4822 -330.4822 1.1769715e-05 3.6688851e-05 -6.6525646e-06 5.2728568e-06 -330.4822 0 1584100 -330.4822 -330.4822 9.9745321e-07 9.5772386e-07 1.0224969e-06 1.0121388e-06 -330.4822 0 1584165 -330.4822 -330.4822 1.0991153e-08 -7.2480073e-09 1.6591442e-08 2.3630023e-08 -330.4822 0 Loop time of 0.600638 on 1 procs for 771 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480488221 -330.482203902 -330.482203902 Force two-norm initial, final = 0.532648 3.75909e-11 Force max component initial, final = 0.508309 2.92724e-11 Final line search alpha, max atom move = 1 2.92724e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49088 | 0.49088 | 0.49088 | 0.0 | 81.73 Neigh | 0.033688 | 0.033688 | 0.033688 | 0.0 | 5.61 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 3.20 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.12 Other | | 0.05601 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584165 -330.44434 -330.44434 172.98449 -199.25571 248.36003 469.84914 -330.44434 0 1584200 -330.44621 -330.44621 -1.6440435 -5.0349628 -1.1501536 1.2529858 -330.44621 0 1584300 -330.44628 -330.44628 2.6167128 2.5852764 1.6067528 3.6581091 -330.44628 0 1584400 -330.44628 -330.44628 -0.32159756 -0.39441564 -0.24489198 -0.32548505 -330.44628 0 1584495 -330.44628 -330.44628 0.0010681301 0.0013593735 0.0010721882 0.00077282857 -330.44628 0 Loop time of 0.270232 on 1 procs for 330 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44434112 -330.446282057 -330.446282057 Force two-norm initial, final = 0.724961 2.6136e-06 Force max component initial, final = 0.581888 1.68428e-06 Final line search alpha, max atom move = 1 1.68428e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21458 | 0.21458 | 0.21458 | 0.0 | 79.41 Neigh | 0.021881 | 0.021881 | 0.021881 | 0.0 | 8.10 Comm | 0.0089121 | 0.0089121 | 0.0089121 | 0.0 | 3.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.13 Other | | 0.02446 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584495 -330.40229 -330.40229 177.6596 -188.02201 226.27218 494.72862 -330.40229 0 1584500 -330.40368 -330.40368 -317.82077 -376.64875 -498.57328 -78.24027 -330.40368 0 1584600 -330.40435 -330.40435 1.572125 2.3602634 0.36797879 1.9881328 -330.40435 0 1584700 -330.40435 -330.40435 0.042911758 -0.18668243 -0.39320634 0.70862404 -330.40435 0 1584800 -330.40435 -330.40435 0.0091659597 0.066027062 -0.24425284 0.20572365 -330.40435 0 1584900 -330.40435 -330.40435 0.11254039 0.13920926 0.11216621 0.086245685 -330.40435 0 1585000 -330.40435 -330.40435 0.0006018499 0.0015516097 0.0010664082 -0.0008124682 -330.40435 0 1585100 -330.40435 -330.40435 0.0015002982 0.00070135864 0.0018406384 0.0019588974 -330.40435 0 1585125 -330.40435 -330.40435 -0.00039995939 -0.0017925443 -0.00069266724 0.0012853334 -330.40435 0 Loop time of 0.482046 on 1 procs for 630 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402291992 -330.404348389 -330.404348389 Force two-norm initial, final = 0.736794 2.88208e-06 Force max component initial, final = 0.61277 2.22115e-06 Final line search alpha, max atom move = 1 2.22115e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39677 | 0.39677 | 0.39677 | 0.0 | 82.31 Neigh | 0.025353 | 0.025353 | 0.025353 | 0.0 | 5.26 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 3.15 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04398 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585125 -330.36014 -330.36014 167.29248 -154.77606 193.10389 463.54961 -330.36014 0 1585200 -330.36189 -330.36189 -0.082407009 -1.667567 -0.43914638 1.8594924 -330.36189 0 1585300 -330.3619 -330.3619 1.0375367 1.4841472 2.3345236 -0.70606082 -330.3619 0 1585400 -330.3619 -330.3619 1.0073273 2.7921613 -0.39411727 0.62393802 -330.3619 0 1585500 -330.3619 -330.3619 -0.026169633 -0.23850317 -0.12163349 0.28162775 -330.3619 0 1585600 -330.3619 -330.3619 -0.13099013 0.065065688 -0.41149754 -0.04653853 -330.3619 0 1585614 -330.3619 -330.3619 -0.040542663 -0.052428862 -0.029440414 -0.039758712 -330.3619 0 Loop time of 0.38052 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360135513 -330.361897469 -330.361897469 Force two-norm initial, final = 0.673748 0.00010958 Force max component initial, final = 0.574219 6.49679e-05 Final line search alpha, max atom move = 1 6.49679e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31619 | 0.31619 | 0.31619 | 0.0 | 83.10 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 4.44 Comm | 0.011663 | 0.011663 | 0.011663 | 0.0 | 3.06 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.11 Other | | 0.03524 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585614 -330.32217 -330.32217 151.09542 -96.749389 154.73443 395.30121 -330.32217 0 1585700 -330.32344 -330.32344 0.48746497 -0.8733602 6.131337 -3.7955819 -330.32344 0 1585800 -330.32345 -330.32345 0.97593357 0.6389408 0.82188221 1.4669777 -330.32345 0 1585900 -330.32345 -330.32345 0.48073574 0.73182666 0.56636639 0.14401417 -330.32345 0 1586000 -330.32345 -330.32345 0.018080217 0.024724016 0.0041409442 0.025375691 -330.32345 0 1586100 -330.32345 -330.32345 0.01196837 -0.010876875 0.016319084 0.030462902 -330.32345 0 1586200 -330.32345 -330.32345 3.669928e-05 1.6433567e-06 -9.6054192e-06 0.0001180599 -330.32345 0 1586300 -330.32345 -330.32345 4.2278224e-06 2.5477383e-06 2.4522641e-06 7.6834648e-06 -330.32345 0 1586400 -330.32345 -330.32345 -1.225676e-08 -1.2239352e-08 -1.516584e-08 -9.3650891e-09 -330.32345 0 1586485 -330.32345 -330.32345 -5.6492906e-10 -1.4240866e-09 -5.3060368e-10 2.5990312e-10 -330.32345 0 Loop time of 0.752464 on 1 procs for 871 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 = -330.322174681 -330.323447881 -330.323447881 Force two-norm initial, final = 0.559539 2.64102e-12 Force max component initial, final = 0.489732 1.76471e-12 Final line search alpha, max atom move = 1 1.76471e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6346 | 0.6346 | 0.6346 | 0.0 | 84.34 Neigh | 0.032969 | 0.032969 | 0.032969 | 0.0 | 4.38 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 2.74 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.10 Other | | 0.06336 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 48 Dangerous builds = 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 : 1586485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586485 -330.29186 -330.29186 128.49192 -28.683248 112.99844 301.16056 -330.29186 0 1586500 -330.29254 -330.29254 43.191989 16.273107 65.794434 47.508425 -330.29254 0 1586600 -330.29262 -330.29262 -1.6077744 -0.51338702 1.5088468 -5.8187828 -330.29262 0 1586700 -330.29262 -330.29262 -0.12637696 -0.15606384 -0.18724086 -0.035826173 -330.29262 0 1586800 -330.29262 -330.29262 -0.041915523 -0.029724494 -0.023717304 -0.072304772 -330.29262 0 1586900 -330.29262 -330.29262 0.0003801633 -0.039202603 0.029508364 0.010834729 -330.29262 0 1587000 -330.29262 -330.29262 -0.0023000309 0.039452811 0.02729707 -0.073649974 -330.29262 0 1587100 -330.29262 -330.29262 0.00034923905 -0.0018903232 0.0041988658 -0.0012608254 -330.29262 0 1587130 -330.29262 -330.29262 0.02868955 0.033664324 0.02558167 0.026822656 -330.29262 0 Loop time of 0.493191 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291863419 -330.292615897 -330.292615897 Force two-norm initial, final = 0.416267 6.70965e-05 Force max component initial, final = 0.373142 4.17169e-05 Final line search alpha, max atom move = 1 4.17169e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4133 | 0.4133 | 0.4133 | 0.0 | 83.80 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 3.56 Comm | 0.015484 | 0.015484 | 0.015484 | 0.0 | 3.14 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.13 Other | | 0.04608 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587130 -330.27157 -330.27157 88.436237 13.892693 67.031415 184.3846 -330.27157 0 1587200 -330.27187 -330.27187 -3.9336969 1.7802114 -5.6301709 -7.9511313 -330.27187 0 1587300 -330.27187 -330.27187 -0.50873352 -0.49017652 -0.67047545 -0.3655486 -330.27187 0 1587400 -330.27187 -330.27187 0.020642881 0.054658178 0.005370673 0.0018997909 -330.27187 0 1587424 -330.27187 -330.27187 0.0096966646 0.0076582271 0.015477453 0.0059543136 -330.27187 0 Loop time of 0.217385 on 1 procs for 294 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 = -330.271569642 -330.271874274 -330.271874274 Force two-norm initial, final = 0.254517 4.48767e-05 Force max component initial, final = 0.228477 1.91801e-05 Final line search alpha, max atom move = 1 1.91801e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17862 | 0.17862 | 0.17862 | 0.0 | 82.17 Neigh | 0.012335 | 0.012335 | 0.012335 | 0.0 | 5.67 Comm | 0.007076 | 0.007076 | 0.007076 | 0.0 | 3.26 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.11 Other | | 0.01906 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 1587424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587424 -330.26237 -330.26237 25.179291 8.5851192 17.293452 49.659302 -330.26237 0 1587500 -330.26241 -330.26241 0.019203398 -1.3048052 0.83016509 0.5322503 -330.26241 0 1587600 -330.26241 -330.26241 0.0056732302 -0.0029408973 0.086287178 -0.06632659 -330.26241 0 1587700 -330.26241 -330.26241 -0.001595943 -0.13106112 -0.029501214 0.15577451 -330.26241 0 1587800 -330.26241 -330.26241 -0.0048923182 -0.0095570049 0.015452199 -0.020572149 -330.26241 0 1587900 -330.26241 -330.26241 -0.0050075764 -0.0041327031 -0.0057993375 -0.0050906886 -330.26241 0 1588000 -330.26241 -330.26241 -0.00014768029 -0.00048702082 0.00015207356 -0.00010809362 -330.26241 0 1588100 -330.26241 -330.26241 -3.2005366e-06 4.4758756e-06 -8.7076263e-06 -5.3698591e-06 -330.26241 0 1588181 -330.26241 -330.26241 3.0208231e-06 2.6972781e-06 2.6947395e-06 3.6704515e-06 -330.26241 0 Loop time of 0.565401 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262366544 -330.262408045 -330.262408045 Force two-norm initial, final = 0.0716013 6.62337e-09 Force max component initial, final = 0.0615388 4.54851e-09 Final line search alpha, max atom move = 1 4.54851e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48841 | 0.48841 | 0.48841 | 0.0 | 86.38 Neigh | 0.0047216 | 0.0047216 | 0.0047216 | 0.0 | 0.84 Comm | 0.016846 | 0.016846 | 0.016846 | 0.0 | 2.98 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.0546 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1588181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588181 -330.26448 -330.26448 -48.601767 -22.224498 -33.234943 -90.345862 -330.26448 0 1588200 -330.26453 -330.26453 -4.0249714 -4.9388205 -4.2646623 -2.8714313 -330.26453 0 1588300 -330.26454 -330.26454 0.16065217 -0.20118957 -0.27159298 0.95473907 -330.26454 0 1588400 -330.26454 -330.26454 0.22029895 0.82091812 -0.36327599 0.20325471 -330.26454 0 1588500 -330.26454 -330.26454 -0.13220249 0.078544447 -0.27756339 -0.19758853 -330.26454 0 1588600 -330.26454 -330.26454 0.0013249224 -0.0040005235 0.002414237 0.0055610536 -330.26454 0 1588700 -330.26454 -330.26454 0.00023792732 -0.0002493793 3.2500531e-05 0.00093066072 -330.26454 0 1588800 -330.26454 -330.26454 1.9693038e-05 1.104309e-05 3.6335389e-05 1.1700635e-05 -330.26454 0 1588900 -330.26454 -330.26454 8.3097909e-09 -3.0131698e-07 7.2174474e-07 -3.9549838e-07 -330.26454 0 1588999 -330.26454 -330.26454 3.5183109e-10 2.2596539e-09 -5.9418777e-10 -6.0997282e-10 -330.26454 0 Loop time of 0.627155 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.264476507 -330.26453801 -330.26453801 Force two-norm initial, final = 0.126055 4.64658e-12 Force max component initial, final = 0.111961 2.80018e-12 Final line search alpha, max atom move = 1 2.80018e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53825 | 0.53825 | 0.53825 | 0.0 | 85.82 Neigh | 0.0092154 | 0.0092154 | 0.0092154 | 0.0 | 1.47 Comm | 0.018831 | 0.018831 | 0.018831 | 0.0 | 3.00 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.13 Other | | 0.05989 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1588999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588999 -330.27774 -330.27774 -110.34427 -30.391478 -80.891998 -219.74934 -330.27774 0 1589000 -330.27775 -330.27775 38.465365 86.845766 53.989389 -25.439059 -330.27775 0 1589100 -330.2781 -330.2781 1.8678047 1.2578718 2.2750573 2.0704851 -330.2781 0 1589200 -330.2781 -330.2781 -0.22063374 -0.35116395 -0.13615071 -0.17458657 -330.2781 0 1589300 -330.2781 -330.2781 -0.039421639 -0.061588533 -0.018855348 -0.037821038 -330.2781 0 1589400 -330.2781 -330.2781 0.0003804741 0.0018363294 0.0090210232 -0.0097159303 -330.2781 0 1589500 -330.2781 -330.2781 -5.5614818e-06 0.00053982171 0.00013077945 -0.00068728561 -330.2781 0 1589600 -330.2781 -330.2781 -6.0483216e-07 -1.9735831e-06 -1.4771666e-05 1.4930753e-05 -330.2781 0 1589665 -330.2781 -330.2781 -2.4815573e-07 -4.8039616e-07 -4.2950457e-07 1.6543356e-07 -330.2781 0 Loop time of 0.603242 on 1 procs for 666 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277738223 -330.27809776 -330.27809776 Force two-norm initial, final = 0.301857 8.29262e-10 Force max component initial, final = 0.272312 5.95252e-10 Final line search alpha, max atom move = 1 5.95252e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51791 | 0.51791 | 0.51791 | 0.0 | 85.85 Neigh | 0.01829 | 0.01829 | 0.01829 | 0.0 | 3.03 Comm | 0.016271 | 0.016271 | 0.016271 | 0.0 | 2.70 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.11 Other | | 0.04996 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 1589665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589665 -330.3013 -330.3013 -148.87154 6.5659191 -123.41847 -329.76207 -330.3013 0 1589700 -330.30206 -330.30206 -16.757285 -27.809323 -39.440201 16.977668 -330.30206 0 1589800 -330.30213 -330.30213 8.7059427 4.2612144 2.5211389 19.335475 -330.30213 0 1589900 -330.30213 -330.30213 0.016247826 -0.13701512 -0.0094416498 0.19520025 -330.30213 0 1590000 -330.30213 -330.30213 0.0017369657 0.021202995 -0.025773715 0.0097816162 -330.30213 0 1590100 -330.30213 -330.30213 -0.00039483868 -0.00044409469 0.00017289782 -0.00091331916 -330.30213 0 1590200 -330.30213 -330.30213 9.7504181e-05 0.00016907757 -0.00033836119 0.00046179616 -330.30213 0 1590300 -330.30213 -330.30213 -9.5056264e-06 -1.7076902e-05 1.5696437e-05 -2.7136414e-05 -330.30213 0 1590400 -330.30213 -330.30213 3.8546045e-08 7.3267731e-08 1.9417238e-08 2.2953166e-08 -330.30213 0 1590500 -330.30213 -330.30213 2.7481087e-08 2.9263652e-08 1.1191606e-07 -5.8736449e-08 -330.30213 0 1590518 -330.30213 -330.30213 -4.751182e-08 -4.4471896e-08 -5.9550753e-08 -3.851281e-08 -330.30213 0 Loop time of 0.694388 on 1 procs for 853 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301296859 -330.302134067 -330.302134067 Force two-norm initial, final = 0.450663 1.12046e-10 Force max component initial, final = 0.408601 7.37801e-11 Final line search alpha, max atom move = 1 7.37801e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56447 | 0.56447 | 0.56447 | 0.0 | 81.29 Neigh | 0.03748 | 0.03748 | 0.03748 | 0.0 | 5.40 Comm | 0.033187 | 0.033187 | 0.033187 | 0.0 | 4.78 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.11 Other | | 0.0583 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590518 -330.33316 -330.33316 -171.24379 67.875739 -161.11674 -420.49036 -330.33316 0 1590600 -330.33455 -330.33455 -0.5764218 3.2757807 -1.421964 -3.5830821 -330.33455 0 1590700 -330.33456 -330.33456 -0.67109197 1.0627003 -2.2001022 -0.87587397 -330.33456 0 1590800 -330.33456 -330.33456 -0.69518747 -2.2307876 -0.17819738 0.32342254 -330.33456 0 1590900 -330.33457 -330.33457 0.57948297 0.50505327 1.0688843 0.16451138 -330.33457 0 1591000 -330.33457 -330.33457 0.015485451 0.11873205 -0.031036485 -0.041239207 -330.33457 0 1591100 -330.33457 -330.33457 -0.00098863379 0.0010787572 0.0018549975 -0.005899656 -330.33457 0 1591168 -330.33457 -330.33457 0.014107138 0.0048670456 0.01706827 0.0203861 -330.33457 0 Loop time of 0.508453 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333163343 -330.334565106 -330.334565106 Force two-norm initial, final = 0.582138 3.3809e-05 Force max component initial, final = 0.520957 2.52591e-05 Final line search alpha, max atom move = 1 2.52591e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42019 | 0.42019 | 0.42019 | 0.0 | 82.64 Neigh | 0.025336 | 0.025336 | 0.025336 | 0.0 | 4.98 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 3.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.13 Other | | 0.04627 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 70 Dangerous builds = 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 : 1591168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591168 -330.3704 -330.3704 -188.67558 120.32189 -195.54754 -490.8011 -330.3704 0 1591200 -330.37223 -330.37223 -5.1918808 -3.5037238 -2.3253445 -9.7465741 -330.37223 0 1591300 -330.37236 -330.37236 -0.60749841 -0.94506795 -1.4283356 0.55090837 -330.37236 0 1591400 -330.37236 -330.37236 -0.66307306 -0.99962501 -0.7318698 -0.25772436 -330.37236 0 1591500 -330.37236 -330.37236 -0.8270258 -0.097124384 -1.716013 -0.66794001 -330.37236 0 1591600 -330.37236 -330.37236 -0.036291107 -0.07331348 0.014224275 -0.049784117 -330.37236 0 1591700 -330.37236 -330.37236 -0.00034668295 -0.0018992624 -0.0024397617 0.0032989752 -330.37236 0 1591800 -330.37236 -330.37236 -0.00054401105 -0.00063791561 -0.00023792789 -0.00075618965 -330.37236 0 1591900 -330.37236 -330.37236 1.1741065e-06 -1.6342337e-06 -4.0988772e-07 5.5664409e-06 -330.37236 0 1592000 -330.37236 -330.37236 -2.1045704e-08 1.316596e-08 -1.1363648e-07 3.733341e-08 -330.37236 0 1592100 -330.37236 -330.37236 2.9530114e-08 2.9381282e-08 2.8148207e-08 3.1060852e-08 -330.37236 0 1592106 -330.37236 -330.37236 5.2889026e-08 4.9369838e-08 7.6569766e-08 3.2727475e-08 -330.37236 0 Loop time of 0.791843 on 1 procs for 938 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370395535 -330.372361596 -330.372361596 Force two-norm initial, final = 0.691451 1.22676e-10 Force max component initial, final = 0.607983 9.48446e-11 Final line search alpha, max atom move = 1 9.48446e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67613 | 0.67613 | 0.67613 | 0.0 | 85.39 Neigh | 0.024662 | 0.024662 | 0.024662 | 0.0 | 3.11 Comm | 0.022091 | 0.022091 | 0.022091 | 0.0 | 2.79 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.11 Other | | 0.06789 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 1592106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592106 -330.4093 -330.4093 -200.1232 152.33788 -226.04355 -526.66391 -330.4093 0 1592200 -330.41164 -330.41164 -8.8559518 -1.5821943 -8.0608821 -16.924779 -330.41164 0 1592300 -330.41165 -330.41165 -0.23291143 -0.20890208 2.5230149 -3.0128471 -330.41165 0 1592400 -330.41165 -330.41165 0.0020405667 -0.003086878 0.088991097 -0.079782518 -330.41165 0 1592500 -330.41165 -330.41165 -0.50207719 -0.1131081 -0.8419093 -0.55121416 -330.41165 0 1592600 -330.41165 -330.41165 0.002495841 0.0010177293 0.0024329617 0.004036832 -330.41165 0 1592672 -330.41165 -330.41165 3.253839e-05 0.00057186457 -0.0001552278 -0.00031902159 -330.41165 0 Loop time of 0.431818 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 = -330.409298354 -330.411649365 -330.411649365 Force two-norm initial, final = 0.755547 9.33789e-07 Force max component initial, final = 0.652307 7.07968e-07 Final line search alpha, max atom move = 1 7.07968e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35326 | 0.35326 | 0.35326 | 0.0 | 81.81 Neigh | 0.026272 | 0.026272 | 0.026272 | 0.0 | 6.08 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 3.16 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.03808 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592672 -330.44496 -330.44496 -192.39166 171.6323 -247.97604 -500.83123 -330.44496 0 1592700 -330.44707 -330.44707 -34.710679 -3.684364 -45.66318 -54.784493 -330.44707 0 1592800 -330.44723 -330.44723 -0.33384563 0.098248632 0.3714077 -1.4711932 -330.44723 0 1592900 -330.44723 -330.44723 -0.22849372 0.26387008 -0.036334919 -0.91301631 -330.44723 0 1593000 -330.44723 -330.44723 -0.73485025 -0.98545853 -0.66002597 -0.55906623 -330.44723 0 1593100 -330.44723 -330.44723 0.15434479 0.32412546 0.14150528 -0.0025963722 -330.44723 0 1593129 -330.44723 -330.44723 -0.0054304035 -0.019175699 -0.0089312518 0.01181574 -330.44723 0 Loop time of 0.373918 on 1 procs for 457 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.444963777 -330.447233018 -330.447233018 Force two-norm initial, final = 0.743555 6.14979e-05 Force max component initial, final = 0.620208 2.37344e-05 Final line search alpha, max atom move = 1 2.37344e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29277 | 0.29277 | 0.29277 | 0.0 | 78.30 Neigh | 0.036086 | 0.036086 | 0.036086 | 0.0 | 9.65 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 3.30 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.11 Other | | 0.03223 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593129 -330.47065 -330.47065 -149.76558 186.29285 -253.63925 -381.95034 -330.47065 0 1593200 -330.47211 -330.47211 -1.7409408 3.22926 -9.3954696 0.94338704 -330.47211 0 1593300 -330.47216 -330.47216 1.1274732 -0.20716448 3.0776668 0.51191721 -330.47216 0 1593400 -330.47217 -330.47217 0.49564721 -0.92990459 1.1728472 1.2439991 -330.47217 0 1593500 -330.47217 -330.47217 -1.0522125 -1.7433841 -1.2901365 -0.12311691 -330.47217 0 1593600 -330.47217 -330.47217 -0.30575585 -0.35127864 0.21030548 -0.77629438 -330.47217 0 1593700 -330.47217 -330.47217 -0.025760361 -0.034375119 -0.051856002 0.0089500382 -330.47217 0 1593800 -330.47217 -330.47217 -0.022151239 0.0097751142 -0.038446268 -0.037782562 -330.47217 0 1593900 -330.47217 -330.47217 0.0031219625 0.0033572117 0.0032342782 0.0027743975 -330.47217 0 1594000 -330.47217 -330.47217 -1.808517e-06 -2.4797867e-06 -1.6677225e-06 -1.2780417e-06 -330.47217 0 1594092 -330.47217 -330.47217 4.7160572e-09 2.7053057e-09 6.6745459e-09 4.7683199e-09 -330.47217 0 Loop time of 0.788196 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 = -330.470648815 -330.472166393 -330.472166393 Force two-norm initial, final = 0.627204 1.25563e-11 Force max component initial, final = 0.472913 8.26489e-12 Final line search alpha, max atom move = 1 8.26489e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64997 | 0.64997 | 0.64997 | 0.0 | 82.46 Neigh | 0.038933 | 0.038933 | 0.038933 | 0.0 | 4.94 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 3.14 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.12 Other | | 0.07335 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594092 -330.47836 -330.47836 -60.660999 199.03703 -233.81009 -147.20994 -330.47836 0 1594100 -330.47866 -330.47866 5.9770741 -1.1079374 -1.587336 20.626496 -330.47866 0 1594200 -330.47878 -330.47878 1.4625624 1.4933777 1.4479093 1.4464 -330.47878 0 1594300 -330.47878 -330.47878 0.029579595 -0.032812249 -0.72152733 0.84307836 -330.47878 0 1594400 -330.47878 -330.47878 -0.46190136 -0.6723734 -0.3666115 -0.34671919 -330.47878 0 1594500 -330.47878 -330.47878 0.49021802 0.55063659 0.31683556 0.6031819 -330.47878 0 1594600 -330.47878 -330.47878 -0.0018708774 -0.0037378564 0.00069521675 -0.0025699927 -330.47878 0 1594700 -330.47878 -330.47878 0.00017172409 0.00056230212 -0.00011887715 7.1747289e-05 -330.47878 0 1594800 -330.47878 -330.47878 1.56816e-08 -1.8555578e-05 -2.4916695e-05 4.3519318e-05 -330.47878 0 1594844 -330.47878 -330.47878 1.0587766e-06 1.4071295e-06 1.2941258e-06 4.7507443e-07 -330.47878 0 Loop time of 0.571337 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478358905 -330.478780654 -330.478780654 Force two-norm initial, final = 0.426355 2.44319e-09 Force max component initial, final = 0.289454 1.74133e-09 Final line search alpha, max atom move = 1 1.74133e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48106 | 0.48106 | 0.48106 | 0.0 | 84.20 Neigh | 0.020055 | 0.020055 | 0.020055 | 0.0 | 3.51 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.02 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.12 Other | | 0.05209 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 1594844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594844 -330.46121 -330.46121 87.115118 228.96006 -192.78797 225.17327 -330.46121 0 1594900 -330.46182 -330.46182 -19.118105 -21.868262 -13.148161 -22.337894 -330.46182 0 1595000 -330.46184 -330.46184 -6.9288417 5.8578697 -20.964066 -5.6803285 -330.46184 0 1595100 -330.46185 -330.46185 -0.86131244 -0.26690319 -1.4231107 -0.89392338 -330.46185 0 1595200 -330.46185 -330.46185 0.12766945 0.028043768 -0.077407431 0.432372 -330.46185 0 1595300 -330.46185 -330.46185 0.0094504358 -0.12555757 0.015322305 0.13858657 -330.46185 0 1595400 -330.46185 -330.46185 -0.046013362 -0.06936951 0.048280551 -0.11695113 -330.46185 0 1595500 -330.46185 -330.46185 -0.033510071 -0.078825821 -0.10502303 0.08331864 -330.46185 0 1595517 -330.46185 -330.46185 0.042557414 0.025662417 0.040359007 0.061650819 -330.46185 0 Loop time of 0.504916 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.461208383 -330.461846707 -330.461846707 Force two-norm initial, final = 0.471508 0.000104488 Force max component initial, final = 0.283433 7.63122e-05 Final line search alpha, max atom move = 1 7.63122e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42104 | 0.42104 | 0.42104 | 0.0 | 83.39 Neigh | 0.022447 | 0.022447 | 0.022447 | 0.0 | 4.45 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 3.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.12 Other | | 0.04519 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595517 -330.41393 -330.41393 308.19426 300.33551 -151.1216 775.36887 -330.41393 0 1595600 -330.41857 -330.41857 2.4415737 -9.2451979 8.7647353 7.8051837 -330.41857 0 1595700 -330.41859 -330.41859 1.8498442 0.66111905 3.5274747 1.360939 -330.41859 0 1595800 -330.41859 -330.41859 0.74615157 1.2104791 0.27589871 0.75207687 -330.41859 0 1595900 -330.4186 -330.4186 0.033384381 -1.9621737 0.91074444 1.1515824 -330.4186 0 1596000 -330.4186 -330.4186 0.073215056 -0.32586737 0.053306538 0.492206 -330.4186 0 1596100 -330.4186 -330.4186 0.054958442 0.013894768 0.2558981 -0.10491754 -330.4186 0 1596200 -330.4186 -330.4186 0.015472782 -0.10946473 0.071004458 0.08487862 -330.4186 0 1596300 -330.4186 -330.4186 -0.010924633 -0.03737509 -0.15627797 0.16087916 -330.4186 0 1596400 -330.4186 -330.4186 -0.00030279478 -0.00017112936 -0.00024414125 -0.00049311374 -330.4186 0 1596500 -330.4186 -330.4186 -2.0141315e-06 6.8420297e-07 2.520581e-05 -3.1932408e-05 -330.4186 0 1596600 -330.4186 -330.4186 5.3254087e-08 4.7392621e-07 4.5823691e-07 -7.7240086e-07 -330.4186 0 1596686 -330.4186 -330.4186 -2.4877558e-09 1.7111636e-09 -8.7819583e-09 -3.9247263e-10 -330.4186 0 Loop time of 0.910278 on 1 procs for 1169 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413928278 -330.418596735 -330.418596735 Force two-norm initial, final = 1.0806 1.27472e-11 Force max component initial, final = 0.959911 1.08779e-11 Final line search alpha, max atom move = 1 1.08779e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76455 | 0.76455 | 0.76455 | 0.0 | 83.99 Neigh | 0.031896 | 0.031896 | 0.031896 | 0.0 | 3.50 Comm | 0.027812 | 0.027812 | 0.027812 | 0.0 | 3.06 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.12 Other | | 0.0847 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596686 -330.34153 -330.34153 446.98352 283.83451 -105.42891 1162.545 -330.34153 0 1596700 -330.34976 -330.34976 -168.81978 -188.46967 -233.49981 -84.489855 -330.34976 0 1596800 -330.35094 -330.35094 10.479289 -9.6389539 -12.446632 53.523452 -330.35094 0 1596900 -330.35099 -330.35099 0.87568067 1.2313508 0.5328264 0.86286481 -330.35099 0 1597000 -330.35099 -330.35099 0.042427934 -0.063602101 0.28085764 -0.089971735 -330.35099 0 1597100 -330.35099 -330.35099 -0.14264806 -0.0685548 -0.2176373 -0.14175207 -330.35099 0 1597200 -330.35099 -330.35099 -0.00055800482 -0.0008901461 -0.0010333952 0.00024952689 -330.35099 0 1597300 -330.35099 -330.35099 -8.5359497e-05 -6.2441864e-05 -6.7399697e-05 -0.00012623693 -330.35099 0 1597400 -330.35099 -330.35099 -1.4101096e-07 -4.4373247e-07 6.0065542e-06 -5.9858546e-06 -330.35099 0 1597500 -330.35099 -330.35099 1.5770629e-08 7.5428587e-08 1.9291725e-08 -4.7408425e-08 -330.35099 0 1597530 -330.35099 -330.35099 8.9795365e-09 6.6889486e-08 -3.1398955e-08 -8.5519213e-09 -330.35099 0 Loop time of 0.637944 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341529422 -330.350994326 -330.350994326 Force two-norm initial, final = 1.54175 9.29651e-11 Force max component initial, final = 1.43956 8.28592e-11 Final line search alpha, max atom move = 1 8.28592e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51938 | 0.51938 | 0.51938 | 0.0 | 81.41 Neigh | 0.042055 | 0.042055 | 0.042055 | 0.0 | 6.59 Comm | 0.020194 | 0.020194 | 0.020194 | 0.0 | 3.17 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05546 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597530 -330.254 -330.254 503.40236 213.79354 -58.883014 1355.2966 -330.254 0 1597600 -330.26608 -330.26608 52.767928 -18.108919 110.01009 66.402616 -330.26608 0 1597700 -330.26628 -330.26628 -3.6215736 -3.9877069 -6.3888689 -0.48814502 -330.26628 0 1597800 -330.26628 -330.26628 -1.5175015 -1.0443481 0.50847595 -4.0166324 -330.26628 0 1597900 -330.26628 -330.26628 -0.13923527 -0.6280779 -0.21928448 0.42965658 -330.26628 0 1598000 -330.26628 -330.26628 0.0097802025 -0.007645851 -0.0050030882 0.041989547 -330.26628 0 1598100 -330.26628 -330.26628 -0.00023836383 -0.00026747715 -0.0001252693 -0.00032234505 -330.26628 0 1598177 -330.26628 -330.26628 -0.00015082148 -0.00021158485 4.6540059e-05 -0.00028741964 -330.26628 0 Loop time of 0.538066 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.25399693 -330.266281454 -330.266281454 Force two-norm initial, final = 1.76571 4.58033e-07 Force max component initial, final = 1.67876 3.55909e-07 Final line search alpha, max atom move = 1 3.55909e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41973 | 0.41973 | 0.41973 | 0.0 | 78.01 Neigh | 0.052433 | 0.052433 | 0.052433 | 0.0 | 9.74 Comm | 0.018434 | 0.018434 | 0.018434 | 0.0 | 3.43 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.11 Other | | 0.04676 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598177 -330.15931 -330.15931 520.82275 142.54497 -17.099814 1437.0231 -330.15931 0 1598200 -330.17179 -330.17179 -10.415031 -17.446884 -12.536919 -1.2612915 -330.17179 0 1598300 -330.17263 -330.17263 -1.3717697 -0.89089224 -5.1392949 1.914878 -330.17263 0 1598400 -330.17265 -330.17265 -1.2062282 -5.5419169 2.8443374 -0.92110507 -330.17265 0 1598500 -330.17265 -330.17265 -0.26177896 -0.32163484 -0.65430494 0.1906029 -330.17265 0 1598600 -330.17265 -330.17265 -0.0016771449 -0.0013039851 -0.00073147473 -0.0029959749 -330.17265 0 1598629 -330.17265 -330.17265 0.00011030145 0.00074986694 0.00087220993 -0.0012911725 -330.17265 0 Loop time of 0.376039 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 = -330.159306553 -330.172652126 -330.172652126 Force two-norm initial, final = 1.85789 2.75351e-06 Force max component initial, final = 1.78061 1.59944e-06 Final line search alpha, max atom move = 1 1.59944e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28989 | 0.28989 | 0.28989 | 0.0 | 77.09 Neigh | 0.041231 | 0.041231 | 0.041231 | 0.0 | 10.96 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 3.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.12 Other | | 0.03183 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598629 -330.06425 -330.06425 515.01472 84.313296 14.373124 1446.3577 -330.06425 0 1598700 -330.07718 -330.07718 47.137104 68.731548 32.294574 40.385191 -330.07718 0 1598800 -330.07732 -330.07732 1.9500842 2.6485257 2.0388709 1.1628559 -330.07732 0 1598900 -330.07732 -330.07732 1.0916718 1.4139498 1.6073152 0.25375048 -330.07732 0 1599000 -330.07732 -330.07732 -2.4703324 -5.9144044 -3.3472495 1.8506568 -330.07732 0 1599100 -330.07732 -330.07732 0.10418225 0.11316169 0.090641346 0.1087437 -330.07732 0 1599167 -330.07732 -330.07732 0.012584731 0.016318481 0.0083537903 0.013081921 -330.07732 0 Loop time of 0.455469 on 1 procs for 538 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064250405 -330.077324293 -330.077324293 Force two-norm initial, final = 1.86341 3.07688e-05 Force max component initial, final = 1.79284 2.02402e-05 Final line search alpha, max atom move = 1 2.02402e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35841 | 0.35841 | 0.35841 | 0.0 | 78.69 Neigh | 0.041315 | 0.041315 | 0.041315 | 0.0 | 9.07 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 3.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04022 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599167 -329.97393 -329.97393 491.60863 41.084812 34.580337 1399.1607 -329.97393 0 1599200 -329.98523 -329.98523 -4.1145729 38.616019 -11.254442 -39.705295 -329.98523 0 1599300 -329.98576 -329.98576 1.3106542 3.420977 3.0315681 -2.5205825 -329.98576 0 1599400 -329.98578 -329.98578 -0.82861957 -0.48684484 -1.522234 -0.47677982 -329.98578 0 1599500 -329.98578 -329.98578 -0.35388886 0.022525662 0.13527563 -1.2194679 -329.98578 0 1599600 -329.98578 -329.98578 -0.057297053 -0.32511601 -0.46158343 0.61480828 -329.98578 0 1599700 -329.98578 -329.98578 -0.0059747842 -0.020564858 0.01557556 -0.012935054 -329.98578 0 1599761 -329.98578 -329.98578 0.0027271738 -0.021922448 0.0007588412 0.029345129 -329.98578 0 Loop time of 0.467991 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 = -329.973931255 -329.985779619 -329.985779619 Force two-norm initial, final = 1.79959 4.60834e-05 Force max component initial, final = 1.735 3.63817e-05 Final line search alpha, max atom move = 1 3.63817e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37477 | 0.37477 | 0.37477 | 0.0 | 80.08 Neigh | 0.036088 | 0.036088 | 0.036088 | 0.0 | 7.71 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 3.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.12 Other | | 0.04133 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599761 -329.89164 -329.89164 453.47062 9.8750898 45.6547 1304.8821 -329.89164 0 1599800 -329.90126 -329.90126 -32.472725 -57.577343 -70.979923 31.139092 -329.90126 0 1599900 -329.90165 -329.90165 -3.3068445 -10.167343 -2.667425 2.9142345 -329.90165 0 1600000 -329.90167 -329.90167 1.3359634 -1.1215338 2.9047279 2.2246962 -329.90167 0 1600100 -329.90167 -329.90167 1.0406066 -0.4944482 0.21843116 3.3978369 -329.90167 0 1600200 -329.90167 -329.90167 -0.037411599 0.019017358 -0.31408011 0.18282795 -329.90167 0 1600300 -329.90167 -329.90167 0.050685055 0.026958623 0.11616582 0.0089307228 -329.90167 0 1600400 -329.90167 -329.90167 -0.0025308923 0.0010611747 -0.0032179252 -0.0054359263 -329.90167 0 1600500 -329.90167 -329.90167 -8.8573477e-07 -4.8140285e-05 5.0681052e-05 -5.1979717e-06 -329.90167 0 1600524 -329.90167 -329.90167 -0.00012703051 -0.00011231859 -0.00013914709 -0.00012962584 -329.90167 0 Loop time of 0.615091 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.89164298 -329.901671653 -329.901671653 Force two-norm initial, final = 1.67707 2.7497e-07 Force max component initial, final = 1.61871 1.72669e-07 Final line search alpha, max atom move = 1 1.72669e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48977 | 0.48977 | 0.48977 | 0.0 | 79.63 Neigh | 0.050617 | 0.050617 | 0.050617 | 0.0 | 8.23 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 3.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.0538 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600524 -329.819 -329.819 399.95381 -19.09267 46.892511 1172.0616 -329.819 0 1600600 -329.82679 -329.82679 2.6139127 3.7991631 3.9172882 0.12528668 -329.82679 0 1600700 -329.82692 -329.82692 -2.4623323 -1.9362025 -1.6079769 -3.8428174 -329.82692 0 1600800 -329.82692 -329.82692 -0.094845824 -0.58282445 0.42758227 -0.1292953 -329.82692 0 1600900 -329.82692 -329.82692 -0.75125785 0.40192995 -1.073379 -1.5823245 -329.82692 0 1601000 -329.82692 -329.82692 -0.0024910518 0.00028992269 -0.010597858 0.0028347804 -329.82692 0 1601100 -329.82692 -329.82692 -0.0018096713 -0.0022976072 -0.001061591 -0.0020698158 -329.82692 0 1601111 -329.82692 -329.82692 5.5497219e-05 -0.00019425804 -0.00028662119 0.00064737089 -329.82692 0 Loop time of 0.485402 on 1 procs for 587 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.818997088 -329.826924475 -329.826924475 Force two-norm initial, final = 1.50605 1.09414e-06 Force max component initial, final = 1.45448 8.03257e-07 Final line search alpha, max atom move = 1 8.03257e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39147 | 0.39147 | 0.39147 | 0.0 | 80.65 Neigh | 0.033514 | 0.033514 | 0.033514 | 0.0 | 6.90 Comm | 0.015641 | 0.015641 | 0.015641 | 0.0 | 3.22 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04414 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601111 -329.75627 -329.75627 336.08821 -45.774018 40.08592 1013.9527 -329.75627 0 1601200 -329.76211 -329.76211 11.184816 15.051986 5.0002608 13.502202 -329.76211 0 1601300 -329.76213 -329.76213 -0.3746019 -0.3555391 -0.37441398 -0.39385262 -329.76213 0 1601400 -329.76213 -329.76213 -0.031175203 -0.12275006 0.15026215 -0.1210377 -329.76213 0 1601500 -329.76213 -329.76213 0.26512805 0.33419653 0.20815171 0.25303591 -329.76213 0 1601600 -329.76213 -329.76213 0.0072422302 -0.011107644 0.042829172 -0.0099948367 -329.76213 0 1601700 -329.76213 -329.76213 0.001643566 0.0030420431 -0.0023167031 0.004205358 -329.76213 0 1601800 -329.76213 -329.76213 0.00051127891 0.0033499778 -0.0011541035 -0.00066203752 -329.76213 0 1601900 -329.76213 -329.76213 4.0966539e-08 3.101527e-07 -6.9892893e-07 5.1167585e-07 -329.76213 0 1601918 -329.76213 -329.76213 1.4454584e-08 2.9224013e-08 -6.71174e-09 2.085148e-08 -329.76213 0 Loop time of 0.610107 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.756273507 -329.762127939 -329.762127939 Force two-norm initial, final = 1.30354 5.47012e-10 Force max component initial, final = 1.25868 1.20346e-10 Final line search alpha, max atom move = 1 1.20346e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50882 | 0.50882 | 0.50882 | 0.0 | 83.40 Neigh | 0.025305 | 0.025305 | 0.025305 | 0.0 | 4.15 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 3.10 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.0562 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601918 -329.70326 -329.70326 270.64429 -61.358185 29.37705 843.914 -329.70326 0 1602000 -329.70727 -329.70727 -4.8641961 -28.507863 3.403857 10.511418 -329.70727 0 1602100 -329.70729 -329.70729 -1.2378356 -3.5919593 3.3552958 -3.4768435 -329.70729 0 1602200 -329.70729 -329.70729 -0.35886999 0.079506206 -0.88456743 -0.27154874 -329.70729 0 1602300 -329.70729 -329.70729 -0.62329866 -0.7861326 -0.20146368 -0.88229969 -329.70729 0 1602400 -329.70729 -329.70729 0.0084801368 0.0073617505 0.029866347 -0.011787687 -329.70729 0 1602500 -329.70729 -329.70729 2.6551846e-05 0.000338302 0.001106474 -0.0013651205 -329.70729 0 1602600 -329.70729 -329.70729 3.3404853e-07 5.0648694e-06 8.9326525e-06 -1.2995376e-05 -329.70729 0 1602700 -329.70729 -329.70729 3.1612449e-08 7.032606e-08 -6.1522913e-09 3.0663577e-08 -329.70729 0 1602754 -329.70729 -329.70729 1.2078315e-08 1.2535974e-08 1.9613005e-08 4.0859653e-09 -329.70729 0 Loop time of 0.646285 on 1 procs for 836 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.703260805 -329.707291717 -329.707291717 Force two-norm initial, final = 1.08623 3.82863e-11 Force max component initial, final = 1.0479 2.43584e-11 Final line search alpha, max atom move = 1 2.43584e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53414 | 0.53414 | 0.53414 | 0.0 | 82.65 Neigh | 0.031349 | 0.031349 | 0.031349 | 0.0 | 4.85 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 3.14 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.05964 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602754 -329.65987 -329.65987 209.7995 -59.539787 17.808277 671.13002 -329.65987 0 1602800 -329.66234 -329.66234 -10.880894 -12.263575 -3.8478438 -16.531263 -329.66234 0 1602900 -329.66242 -329.66242 -0.20359461 -3.1220285 1.0055838 1.5056609 -329.66242 0 1603000 -329.66242 -329.66242 -0.0030739347 -0.16659726 0.29271955 -0.1353441 -329.66242 0 1603100 -329.66242 -329.66242 -0.025109787 -0.015241543 -0.096244848 0.03615703 -329.66242 0 1603200 -329.66242 -329.66242 6.5210821e-05 -0.0018663696 0.0026897795 -0.00062777742 -329.66242 0 1603300 -329.66242 -329.66242 1.0515299e-05 2.6101286e-05 3.4159824e-05 -2.8715212e-05 -329.66242 0 1603400 -329.66242 -329.66242 -4.4407494e-09 -1.6732486e-08 -3.0296166e-09 6.439854e-09 -329.66242 0 1603404 -329.66242 -329.66242 -2.8871904e-08 -2.5377449e-08 -2.8423158e-08 -3.2815103e-08 -329.66242 0 Loop time of 0.515023 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659865474 -329.662418053 -329.662418053 Force two-norm initial, final = 0.864661 7.68563e-11 Force max component initial, final = 0.833543 4.07533e-11 Final line search alpha, max atom move = 1 4.07533e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42024 | 0.42024 | 0.42024 | 0.0 | 81.60 Neigh | 0.030619 | 0.030619 | 0.030619 | 0.0 | 5.95 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 3.17 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04708 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603404 -329.62635 -329.62635 157.20639 -37.628318 7.759296 501.48821 -329.62635 0 1603500 -329.62778 -329.62778 8.2133724 10.416587 4.3955522 9.8279779 -329.62778 0 1603600 -329.62779 -329.62779 -0.17124563 -0.18983702 -0.33228055 0.0083806706 -329.62779 0 1603700 -329.62779 -329.62779 0.0056129107 -0.0061994889 -0.00050143352 0.023539655 -329.62779 0 1603800 -329.62779 -329.62779 0.00063469377 0.00064900416 0.00065199157 0.00060308559 -329.62779 0 1603900 -329.62779 -329.62779 3.6425616e-07 3.454608e-07 3.594783e-07 3.8782938e-07 -329.62779 0 1603973 -329.62779 -329.62779 -3.1130508e-08 -6.7810456e-08 -2.3003681e-08 -2.5773874e-09 -329.62779 0 Loop time of 0.440733 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.626351093 -329.627790004 -329.627790004 Force two-norm initial, final = 0.645399 8.93437e-11 Force max component initial, final = 0.622961 8.42524e-11 Final line search alpha, max atom move = 1 8.42524e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36274 | 0.36274 | 0.36274 | 0.0 | 82.30 Neigh | 0.022599 | 0.022599 | 0.022599 | 0.0 | 5.13 Comm | 0.014012 | 0.014012 | 0.014012 | 0.0 | 3.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.12 Other | | 0.04075 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603973 -329.60339 -329.60339 110.3855 -5.3833546 1.0152986 335.52455 -329.60339 0 1604000 -329.60402 -329.60402 -3.4076923 14.321842 -12.600355 -11.944564 -329.60402 0 1604100 -329.60405 -329.60405 3.4513213 4.0865827 2.5123015 3.7550797 -329.60405 0 1604200 -329.60405 -329.60405 0.15836261 1.0422168 -0.463089 -0.10404002 -329.60405 0 1604300 -329.60405 -329.60405 -0.10658585 -0.23663638 -0.21230009 0.12917892 -329.60405 0 1604400 -329.60405 -329.60405 -0.041376189 -0.014231696 -0.10311789 -0.0067789768 -329.60405 0 1604454 -329.60405 -329.60405 -0.0091255514 -0.010957167 -0.0037102898 -0.012709197 -329.60405 0 Loop time of 0.335665 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.603393299 -329.604052442 -329.604052442 Force two-norm initial, final = 0.430902 2.60023e-05 Force max component initial, final = 0.416854 1.57895e-05 Final line search alpha, max atom move = 1 1.57895e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28093 | 0.28093 | 0.28093 | 0.0 | 83.69 Neigh | 0.013991 | 0.013991 | 0.013991 | 0.0 | 4.17 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 3.08 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.12 Other | | 0.02992 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1604454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604454 -329.59181 -329.59181 59.41251 11.859384 -1.5782848 167.95643 -329.59181 0 1604500 -329.59198 -329.59198 3.7364915 -2.414401 4.7803723 8.8435032 -329.59198 0 1604600 -329.59199 -329.59199 -0.53892174 -0.12951613 -0.97354005 -0.51370906 -329.59199 0 1604700 -329.59199 -329.59199 -0.51640667 -0.52154106 -0.061687749 -0.96599119 -329.59199 0 1604800 -329.59199 -329.59199 -0.084680692 -0.42593189 0.019378576 0.15251123 -329.59199 0 1604900 -329.59199 -329.59199 0.0043182478 -0.023279942 0.11146082 -0.075226132 -329.59199 0 1605000 -329.59199 -329.59199 1.2625716e-05 0.00044790428 -0.00047810268 6.8075549e-05 -329.59199 0 1605100 -329.59199 -329.59199 -6.7154471e-05 -3.6845375e-05 -9.9251651e-05 -6.5366389e-05 -329.59199 0 1605200 -329.59199 -329.59199 -2.4473116e-07 2.7805297e-06 -2.7993166e-06 -7.1540659e-07 -329.59199 0 1605241 -329.59199 -329.59199 -3.4842861e-07 -4.0086253e-07 -4.1343554e-07 -2.3098775e-07 -329.59199 0 Loop time of 0.596261 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.591808497 -329.591987285 -329.591987285 Force two-norm initial, final = 0.216686 7.72089e-10 Force max component initial, final = 0.208689 5.13737e-10 Final line search alpha, max atom move = 1 5.13737e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50928 | 0.50928 | 0.50928 | 0.0 | 85.41 Neigh | 0.0092542 | 0.0092542 | 0.0092542 | 0.0 | 1.55 Comm | 0.017795 | 0.017795 | 0.017795 | 0.0 | 2.98 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.05906 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1605241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605241 -329.59206 -329.59206 -1.2725198 0.69510979 -1.2121134 -3.3005557 -329.59206 0 1605300 -329.59207 -329.59207 0.074656425 0.0082072996 0.1854644 0.030297577 -329.59207 0 1605400 -329.59207 -329.59207 0.0057453285 0.028262074 -0.0052219105 -0.0058041781 -329.59207 0 1605500 -329.59207 -329.59207 0.0087065272 0.018214089 0.036373381 -0.028467888 -329.59207 0 1605568 -329.59207 -329.59207 0.044861976 0.034802241 0.046996717 0.05278697 -329.59207 0 Loop time of 0.282853 on 1 procs for 327 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.592060506 -329.592073897 -329.592073897 Force two-norm initial, final = 0.0159828 0.00010278 Force max component initial, final = 0.00564535 6.55925e-05 Final line search alpha, max atom move = 1 6.55925e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24357 | 0.24357 | 0.24357 | 0.0 | 86.11 Neigh | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.23 Comm | 0.0087063 | 0.0087063 | 0.0087063 | 0.0 | 3.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.14 Other | | 0.02944 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1605568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605568 -329.60413 -329.60413 -60.150147 -10.892112 -0.67582283 -168.88251 -329.60413 0 1605600 -329.60431 -329.60431 11.847381 18.816746 5.1678415 11.557555 -329.60431 0 1605700 -329.60432 -329.60432 -0.72858259 -0.059616849 -1.2092918 -0.91683913 -329.60432 0 1605800 -329.60432 -329.60432 -0.38586225 0.49429522 -0.67672279 -0.97515919 -329.60432 0 1605900 -329.60432 -329.60432 -0.29378817 -0.27206075 -0.42183295 -0.1874708 -329.60432 0 1606000 -329.60432 -329.60432 -0.017482586 0.049204132 0.12153296 -0.22318485 -329.60432 0 1606081 -329.60432 -329.60432 -0.0012185256 0.0042091819 0.00089984656 -0.0087646053 -329.60432 0 Loop time of 0.473231 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.604134214 -329.604317855 -329.604317855 Force two-norm initial, final = 0.217595 2.81304e-05 Force max component initial, final = 0.209851 1.08908e-05 Final line search alpha, max atom move = 1 1.08908e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3945 | 0.3945 | 0.3945 | 0.0 | 83.36 Neigh | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.15 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 3.12 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.13 Other | | 0.04833 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1606081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606081 -329.62761 -329.62761 -106.39048 4.8708971 -2.9337372 -321.10859 -329.62761 0 1606100 -329.62821 -329.62821 20.265777 8.5930985 28.472869 23.731363 -329.62821 0 1606200 -329.62825 -329.62825 -0.6716712 -1.3608981 0.44869284 -1.1028083 -329.62825 0 1606300 -329.62825 -329.62825 -0.38551689 0.16327049 -0.71230708 -0.60751407 -329.62825 0 1606400 -329.62825 -329.62825 -0.43389078 -0.64587507 -0.72140234 0.065605064 -329.62825 0 1606500 -329.62825 -329.62825 0.00025140392 0.027931397 -0.050662715 0.023485529 -329.62825 0 1606600 -329.62825 -329.62825 1.6175739e-05 2.8156725e-05 1.8844767e-05 1.5257241e-06 -329.62825 0 1606700 -329.62825 -329.62825 -8.3154675e-07 -1.1032824e-06 -5.9261186e-07 -7.9874602e-07 -329.62825 0 1606719 -329.62825 -329.62825 -3.6167028e-09 -3.5547873e-09 -1.900094e-08 1.1705619e-08 -329.62825 0 Loop time of 0.575323 on 1 procs for 638 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 = -329.627606344 -329.628252386 -329.628252386 Force two-norm initial, final = 0.412422 1.30505e-10 Force max component initial, final = 0.398983 4.16103e-11 Final line search alpha, max atom move = 1 4.16103e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48196 | 0.48196 | 0.48196 | 0.0 | 83.77 Neigh | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.83 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.05841 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1606719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606719 -329.66177 -329.66177 -146.38311 34.843584 -9.0572995 -464.93561 -329.66177 0 1606800 -329.66311 -329.66311 -4.1753994 -2.9467213 -0.093258231 -9.4862187 -329.66311 0 1606900 -329.66314 -329.66314 -0.062480349 -0.36320828 -0.76061244 0.93637968 -329.66314 0 1607000 -329.66314 -329.66314 -0.27861211 -0.47818441 -0.26561231 -0.092039617 -329.66314 0 1607100 -329.66314 -329.66314 0.0429619 0.06339816 0.099856241 -0.034368703 -329.66314 0 1607146 -329.66314 -329.66314 -0.00038057164 -0.0008921851 0.0010068103 -0.0012563401 -329.66314 0 Loop time of 0.418247 on 1 procs for 427 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.661765625 -329.663140335 -329.663140335 Force two-norm initial, final = 0.598557 2.57467e-06 Force max component initial, final = 0.577632 1.56094e-06 Final line search alpha, max atom move = 1 1.56094e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 76.95 Neigh | 0.041967 | 0.041967 | 0.041967 | 0.0 | 10.03 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 3.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.11 Other | | 0.03948 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607146 -329.70607 -329.70607 -191.288 53.454607 -18.20534 -609.11327 -329.70607 0 1607200 -329.70842 -329.70842 -16.194173 -33.908659 -7.6024487 -7.0714114 -329.70842 0 1607300 -329.70847 -329.70847 -1.663787 -2.1277068 -1.5596287 -1.3040255 -329.70847 0 1607400 -329.70847 -329.70847 0.43614261 -0.37174294 1.4465169 0.23365387 -329.70847 0 1607500 -329.70847 -329.70847 -0.72334413 -1.0062886 -0.51862839 -0.64511539 -329.70847 0 1607600 -329.70847 -329.70847 0.048738293 0.024078135 0.055646207 0.066490538 -329.70847 0 1607700 -329.70847 -329.70847 6.4288092e-05 0.000125704 0.00013459625 -6.7435975e-05 -329.70847 0 1607752 -329.70847 -329.70847 1.4866668e-05 -2.028882e-05 4.9409835e-05 1.5478988e-05 -329.70847 0 Loop time of 0.556085 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 = -329.706068532 -329.708473949 -329.708473949 Force two-norm initial, final = 0.784835 9.01488e-08 Force max component initial, final = 0.756652 6.13681e-08 Final line search alpha, max atom move = 1 6.13681e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45112 | 0.45112 | 0.45112 | 0.0 | 81.12 Neigh | 0.03158 | 0.03158 | 0.03158 | 0.0 | 5.68 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 3.21 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05474 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607752 -329.76048 -329.76048 -244.42187 51.319977 -28.527365 -756.05821 -329.76048 0 1607800 -329.76417 -329.76417 -1.1347397 1.9710569 4.541186 -9.9164619 -329.76417 0 1607900 -329.76426 -329.76426 -0.10017536 -0.082849706 -1.0558092 0.83813283 -329.76426 0 1608000 -329.76426 -329.76426 -0.030815191 0.047093742 -0.045026525 -0.094512791 -329.76426 0 1608067 -329.76426 -329.76426 0.040612815 0.053903708 0.0087106385 0.059224097 -329.76426 0 Loop time of 0.304905 on 1 procs for 315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.760480267 -329.764261735 -329.764261735 Force two-norm initial, final = 0.972569 0.000124698 Force max component initial, final = 0.939019 7.35629e-05 Final line search alpha, max atom move = 1 7.35629e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23098 | 0.23098 | 0.23098 | 0.0 | 75.75 Neigh | 0.034901 | 0.034901 | 0.034901 | 0.0 | 11.45 Comm | 0.010723 | 0.010723 | 0.010723 | 0.0 | 3.52 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.11 Other | | 0.02789 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608067 -329.82547 -329.82547 -301.71761 32.89407 -37.758549 -900.28834 -329.82547 0 1608100 -329.83072 -329.83072 -29.45135 -107.29068 11.741198 7.1954284 -329.83072 0 1608200 -329.83095 -329.83095 1.1816649 -2.3565823 -0.90685397 6.8084309 -329.83095 0 1608300 -329.83095 -329.83095 0.83999011 1.0116842 1.0750631 0.43322301 -329.83095 0 1608400 -329.83095 -329.83095 0.64716897 -0.22042706 1.6518786 0.5100554 -329.83095 0 1608500 -329.83095 -329.83095 0.092992045 0.0095625778 0.17401979 0.095393764 -329.83095 0 1608600 -329.83095 -329.83095 0.015970555 0.00438647 0.0014606148 0.04206458 -329.83095 0 1608661 -329.83095 -329.83095 -0.024518826 0.018276523 -0.00099270662 -0.090840295 -329.83095 0 Loop time of 0.577086 on 1 procs for 594 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.82546825 -329.830952059 -329.830952059 Force two-norm initial, final = 1.15613 0.000127939 Force max component initial, final = 1.11789 0.000112809 Final line search alpha, max atom move = 1 0.000112809 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46369 | 0.46369 | 0.46369 | 0.0 | 80.35 Neigh | 0.036583 | 0.036583 | 0.036583 | 0.0 | 6.34 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.12 Other | | 0.05734 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608661 -329.9016 -329.9016 -354.7643 6.9035805 -43.276613 -1027.9199 -329.9016 0 1608700 -329.90872 -329.90872 65.679953 111.28772 17.241658 68.510485 -329.90872 0 1608800 -329.90895 -329.90895 1.6513059 -4.7661629 0.9896366 8.7304441 -329.90895 0 1608900 -329.90895 -329.90895 -0.58178998 -0.97229404 -0.6370243 -0.1360516 -329.90895 0 1609000 -329.90895 -329.90895 0.020804762 0.095479577 0.014746465 -0.047811757 -329.90895 0 1609100 -329.90895 -329.90895 0.0019457211 0.00082887767 -0.0008680754 0.005876361 -329.90895 0 1609200 -329.90895 -329.90895 -0.00052308035 6.6109496e-05 -0.0007251081 -0.00091024244 -329.90895 0 1609300 -329.90895 -329.90895 0.00014195922 0.00015474118 2.934151e-05 0.00024179496 -329.90895 0 1609400 -329.90895 -329.90895 1.0928023e-06 9.2177672e-07 8.9134687e-07 1.4652832e-06 -329.90895 0 1609412 -329.90895 -329.90895 -4.727779e-10 -2.4740377e-08 9.8101096e-07 -9.5768891e-07 -329.90895 0 Loop time of 0.707417 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901595237 -329.908951298 -329.908951298 Force two-norm initial, final = 1.31941 2.34989e-09 Force max component initial, final = 1.27599 1.21738e-09 Final line search alpha, max atom move = 1 1.21738e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55981 | 0.55981 | 0.55981 | 0.0 | 79.14 Neigh | 0.054518 | 0.054518 | 0.054518 | 0.0 | 7.71 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 3.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.12 Other | | 0.06886 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 117 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609412 -329.9886 -329.9886 -392.12746 -15.82321 -41.522397 -1119.0368 -329.9886 0 1609500 -329.99758 -329.99758 -0.11904679 0.48066101 1.7255652 -2.5633665 -329.99758 0 1609600 -329.99767 -329.99767 -0.85571517 -4.4808057 0.24082308 1.6728371 -329.99767 0 1609700 -329.99767 -329.99767 0.30506083 -0.45961131 0.89917326 0.47562054 -329.99767 0 1609800 -329.99767 -329.99767 0.00014639666 0.004512395 0.00105071 -0.0051239151 -329.99767 0 1609900 -329.99767 -329.99767 0.00023302384 1.5228727e-05 1.0387211e-05 0.0006734556 -329.99767 0 1610000 -329.99767 -329.99767 -1.1503159e-06 -1.6371186e-06 -7.8721253e-07 -1.0266166e-06 -329.99767 0 1610100 -329.99767 -329.99767 -1.724729e-09 -1.7397956e-08 2.4619535e-08 -1.2395767e-08 -329.99767 0 1610187 -329.99767 -329.99767 5.2691223e-09 9.0257033e-09 7.549477e-09 -7.6781344e-10 -329.99767 0 Loop time of 0.697401 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.988596129 -329.997666749 -329.997666749 Force two-norm initial, final = 1.43749 1.72225e-11 Force max component initial, final = 1.38863 1.1194e-11 Final line search alpha, max atom move = 1 1.1194e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57024 | 0.57024 | 0.57024 | 0.0 | 81.77 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 4.95 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 3.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.13 Other | | 0.06924 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610187 -330.08426 -330.08426 -409.34509 -34.343165 -30.811975 -1162.8801 -330.08426 0 1610200 -330.09351 -330.09351 -27.001453 -24.937408 -21.713482 -34.353469 -330.09351 0 1610300 -330.09458 -330.09458 -4.1184296 -1.6585452 0.79009569 -11.486839 -330.09458 0 1610400 -330.09459 -330.09459 1.07046 0.48931889 2.0317963 0.69026469 -330.09459 0 1610500 -330.09459 -330.09459 8.2497832 10.435345 3.2992959 11.014709 -330.09459 0 1610600 -330.09459 -330.09459 -0.43682859 -0.36001762 -0.52640627 -0.42406187 -330.09459 0 1610700 -330.09459 -330.09459 0.0098581131 -0.0082236983 0.029398799 0.0083992383 -330.09459 0 1610800 -330.09459 -330.09459 0.00051761385 0.00029122491 0.00044508978 0.00081652687 -330.09459 0 1610900 -330.09459 -330.09459 -1.6600781e-05 -0.0049019089 0.0076353492 -0.0027832426 -330.09459 0 1611000 -330.09459 -330.09459 -5.4339935e-08 2.0421521e-07 2.5660466e-07 -6.2383967e-07 -330.09459 0 1611100 -330.09459 -330.09459 -2.5627783e-08 -3.5046729e-08 -1.8439317e-08 -2.3397304e-08 -330.09459 0 1611154 -330.09459 -330.09459 1.5334075e-09 1.3385809e-09 2.4510003e-09 8.1064136e-10 -330.09459 0 Loop time of 0.880578 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084264197 -330.09459412 -330.09459412 Force two-norm initial, final = 1.49611 3.98237e-12 Force max component initial, final = 1.44251 3.03929e-12 Final line search alpha, max atom move = 1 3.03929e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71802 | 0.71802 | 0.71802 | 0.0 | 81.54 Neigh | 0.045447 | 0.045447 | 0.045447 | 0.0 | 5.16 Comm | 0.02829 | 0.02829 | 0.02829 | 0.0 | 3.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.12 Other | | 0.08755 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611154 -330.18429 -330.18429 -410.52665 -59.532775 -12.331378 -1159.7158 -330.18429 0 1611200 -330.19482 -330.19482 5.1498161 34.270809 28.279232 -47.100592 -330.19482 0 1611300 -330.19524 -330.19524 4.5163926 2.6486787 6.2686857 4.6318133 -330.19524 0 1611400 -330.19524 -330.19524 -0.0027334499 -0.13946001 0.26124329 -0.12998363 -330.19524 0 1611500 -330.19524 -330.19524 0.070572875 -0.13929287 -0.12677201 0.4777835 -330.19524 0 1611600 -330.19524 -330.19524 -3.8349082e-05 3.1359265e-05 0.00041642419 -0.0005628307 -330.19524 0 1611658 -330.19524 -330.19524 -0.00023159386 -0.00025252432 -0.00024132753 -0.00020092972 -330.19524 0 Loop time of 0.513259 on 1 procs for 504 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.184288461 -330.195243638 -330.195243638 Force two-norm initial, final = 1.49545 5.00889e-07 Force max component initial, final = 1.43806 3.12953e-07 Final line search alpha, max atom move = 1 3.12953e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37873 | 0.37873 | 0.37873 | 0.0 | 73.79 Neigh | 0.068515 | 0.068515 | 0.068515 | 0.0 | 13.35 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 3.59 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.11 Other | | 0.04688 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611658 -330.28269 -330.28269 -393.67766 -93.346898 15.731017 -1103.4171 -330.28269 0 1611700 -330.29312 -330.29312 3.1556975 -12.882324 22.365806 -0.016389211 -330.29312 0 1611800 -330.29337 -330.29337 -0.11284674 0.19704841 0.13083614 -0.66642478 -330.29337 0 1611900 -330.29337 -330.29337 0.036592353 0.22041829 0.16904323 -0.27968446 -330.29337 0 1612000 -330.29337 -330.29337 0.10356184 0.17776053 0.093271001 0.039653983 -330.29337 0 1612100 -330.29337 -330.29337 -0.017082427 -0.021780595 -0.01236256 -0.017104124 -330.29337 0 1612200 -330.29337 -330.29337 0.0015942683 0.0017708918 -0.0016767631 0.0046886763 -330.29337 0 1612300 -330.29337 -330.29337 0.001174033 0.0062297524 -0.00031635929 -0.002391294 -330.29337 0 1612400 -330.29337 -330.29337 0.00019660454 0.00020863727 0.00021414663 0.00016702972 -330.29337 0 1612500 -330.29337 -330.29337 2.7506112e-07 3.0257189e-07 2.6009959e-07 2.6251189e-07 -330.29337 0 1612542 -330.29337 -330.29337 1.9616819e-08 -5.0641561e-08 -6.5306491e-08 1.7479851e-07 -330.29337 0 Loop time of 0.809656 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282688715 -330.293372287 -330.293372287 Force two-norm initial, final = 1.42819 2.60704e-10 Force max component initial, final = 1.36777 2.16734e-10 Final line search alpha, max atom move = 1 2.16734e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65887 | 0.65887 | 0.65887 | 0.0 | 81.38 Neigh | 0.042671 | 0.042671 | 0.042671 | 0.0 | 5.27 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 3.24 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.12 Other | | 0.08076 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612542 -330.37193 -330.37193 -350.9049 -130.29883 53.57929 -975.99517 -330.37193 0 1612600 -330.3809 -330.3809 -27.323494 -29.23485 -25.789293 -26.946339 -330.3809 0 1612700 -330.3811 -330.3811 -1.0623264 3.3800826 -2.12926 -4.4378018 -330.3811 0 1612800 -330.38111 -330.38111 0.33695091 0.25905365 0.36359479 0.3882043 -330.38111 0 1612900 -330.38111 -330.38111 -0.0046595703 -0.00022182446 0.0090243201 -0.022781207 -330.38111 0 1613000 -330.38111 -330.38111 -0.014724128 -0.031582354 -0.0067240492 -0.0058659796 -330.38111 0 1613011 -330.38111 -330.38111 0.0040742603 0.011016426 -0.0045915724 0.0057979272 -330.38111 0 Loop time of 0.462801 on 1 procs for 469 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371933078 -330.381106498 -330.381106498 Force two-norm initial, final = 1.2729 1.64996e-05 Force max component initial, final = 1.20942 1.36451e-05 Final line search alpha, max atom move = 1 1.36451e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35567 | 0.35567 | 0.35567 | 0.0 | 76.85 Neigh | 0.046559 | 0.046559 | 0.046559 | 0.0 | 10.06 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 3.43 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04404 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613011 -330.44364 -330.44364 -271.65571 -160.3042 96.145774 -750.80871 -330.44364 0 1613100 -330.44984 -330.44984 10.290206 13.68784 -2.5630962 19.745875 -330.44984 0 1613200 -330.44986 -330.44986 2.597653 0.16887887 1.0736072 6.5504728 -330.44986 0 1613300 -330.44986 -330.44986 2.0537129 -0.040219007 1.3166455 4.8847121 -330.44986 0 1613400 -330.44986 -330.44986 0.33090922 -0.53517286 1.3732473 0.15465321 -330.44986 0 1613500 -330.44986 -330.44986 0.015655833 0.017585338 -0.0018519039 0.031234064 -330.44986 0 1613566 -330.44986 -330.44986 0.0028380897 0.0027188517 0.0030349968 0.0027604206 -330.44986 0 Loop time of 0.504872 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443639936 -330.449859891 -330.449859891 Force two-norm initial, final = 0.998852 6.40928e-06 Force max component initial, final = 0.930108 3.7581e-06 Final line search alpha, max atom move = 1 3.7581e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39714 | 0.39714 | 0.39714 | 0.0 | 78.66 Neigh | 0.042193 | 0.042193 | 0.042193 | 0.0 | 8.36 Comm | 0.016902 | 0.016902 | 0.016902 | 0.0 | 3.35 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.04794 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 97 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613566 -330.49071 -330.49071 -150.05964 -165.308 138.32956 -423.20048 -330.49071 0 1613600 -330.49297 -330.49297 -40.303156 -14.754938 -13.969435 -92.185096 -330.49297 0 1613700 -330.49309 -330.49309 0.18597082 -0.23786015 0.75964957 0.036123042 -330.49309 0 1613800 -330.4931 -330.4931 0.27980505 1.0512227 1.0258384 -1.237646 -330.4931 0 1613900 -330.4931 -330.4931 -0.00091253192 -0.00090698502 -0.00087666735 -0.00095394338 -330.4931 0 1614000 -330.4931 -330.4931 -3.2108393e-08 -7.4209728e-08 -8.0484135e-08 5.8368683e-08 -330.4931 0 1614057 -330.4931 -330.4931 -5.9621415e-08 -4.1926467e-08 -4.6358717e-08 -9.057906e-08 -330.4931 0 Loop time of 0.481906 on 1 procs for 491 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49070555 -330.493097567 -330.493097567 Force two-norm initial, final = 0.611101 1.36564e-10 Force max component initial, final = 0.524138 1.12203e-10 Final line search alpha, max atom move = 1 1.12203e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38527 | 0.38527 | 0.38527 | 0.0 | 79.95 Neigh | 0.031677 | 0.031677 | 0.031677 | 0.0 | 6.57 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.35 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.04813 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614057 -330.51029 -330.51029 -34.484988 -164.65986 174.76642 -113.56152 -330.51029 0 1614100 -330.51056 -330.51056 13.297581 25.787351 11.149886 2.9555047 -330.51056 0 1614200 -330.51057 -330.51057 -0.069757779 1.1537641 -0.32159607 -1.0414413 -330.51057 0 1614300 -330.51057 -330.51057 0.067456174 0.050339731 -0.18565537 0.33768416 -330.51057 0 1614400 -330.51057 -330.51057 0.37234119 0.2535009 0.31001665 0.55350603 -330.51057 0 1614500 -330.51057 -330.51057 0.00084378846 0.01731434 -0.0016423346 -0.01314064 -330.51057 0 1614594 -330.51057 -330.51057 0.0007239583 -0.0015238384 -0.00075839108 0.0044541044 -330.51057 0 Loop time of 0.464213 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510292774 -330.510571005 -330.510571005 Force two-norm initial, final = 0.333094 1.40252e-05 Force max component initial, final = 0.216418 5.51595e-06 Final line search alpha, max atom move = 1 5.51595e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3895 | 0.3895 | 0.3895 | 0.0 | 83.91 Neigh | 0.013455 | 0.013455 | 0.013455 | 0.0 | 2.90 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 3.08 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.12 Other | | 0.04629 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 1614594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614594 -330.50499 -330.50499 59.064921 -182.50785 217.57199 142.13063 -330.50499 0 1614600 -330.50524 -330.50524 -86.37004 -120.5154 -30.31616 -108.27856 -330.50524 0 1614700 -330.5053 -330.5053 -0.59227161 -1.2588205 0.38817968 -0.90617397 -330.5053 0 1614800 -330.5053 -330.5053 0.41086186 0.42998421 0.14831047 0.65429091 -330.5053 0 1614900 -330.5053 -330.5053 -0.084486096 0.12416185 0.017064396 -0.39468453 -330.5053 0 1615000 -330.5053 -330.5053 -0.023826578 -0.031479383 -0.065565057 0.025564704 -330.5053 0 1615100 -330.5053 -330.5053 1.0960064e-05 -1.9279397e-07 0.00015958086 -0.00012650787 -330.5053 0 1615200 -330.5053 -330.5053 8.4272022e-08 -1.5679963e-07 -2.5337836e-07 6.6299406e-07 -330.5053 0 1615300 -330.5053 -330.5053 -1.0606269e-11 7.9004165e-09 -2.9363238e-09 -4.9959115e-09 -330.5053 0 1615342 -330.5053 -330.5053 1.7067838e-08 2.2889005e-08 5.2188225e-09 2.3095686e-08 -330.5053 0 Loop time of 0.679218 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504988104 -330.505299569 -330.505299569 Force two-norm initial, final = 0.397764 4.11388e-11 Force max component initial, final = 0.269416 2.85978e-11 Final line search alpha, max atom move = 1 2.85978e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57149 | 0.57149 | 0.57149 | 0.0 | 84.14 Neigh | 0.014626 | 0.014626 | 0.014626 | 0.0 | 2.15 Comm | 0.021312 | 0.021312 | 0.021312 | 0.0 | 3.14 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.13 Other | | 0.07073 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1615342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615342 -330.48015 -330.48015 139.79764 -194.81285 249.56094 364.64481 -330.48015 0 1615400 -330.4814 -330.4814 4.2878899 6.9264316 4.7114836 1.2257545 -330.4814 0 1615500 -330.48143 -330.48143 -1.04632 -1.9629478 -0.66325973 -0.51275237 -330.48143 0 1615600 -330.48143 -330.48143 0.057454008 -0.61520919 0.22711514 0.56045608 -330.48143 0 1615700 -330.48143 -330.48143 0.035105051 0.075022229 0.024761189 0.005531736 -330.48143 0 1615800 -330.48143 -330.48143 1.3170609e-06 6.7400864e-06 -5.0916086e-06 2.3027048e-06 -330.48143 0 1615900 -330.48143 -330.48143 2.4888375e-08 5.7080527e-08 -9.3323888e-09 2.6916987e-08 -330.48143 0 1615932 -330.48143 -330.48143 5.9248279e-09 -6.3451575e-10 8.8180203e-09 9.5909793e-09 -330.48143 0 Loop time of 0.572487 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480153729 -330.48143079 -330.48143079 Force two-norm initial, final = 0.613831 2.43807e-11 Force max component initial, final = 0.451554 1.18756e-11 Final line search alpha, max atom move = 1 1.18756e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46955 | 0.46955 | 0.46955 | 0.0 | 82.02 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 4.43 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 3.17 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.13 Other | | 0.05851 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1615932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615932 -330.50899 -330.50899 -118.43739 -22.664021 -7.9554154 -324.69272 -330.50899 0 1616000 -330.51015 -330.51015 -29.958171 -14.467766 -48.317399 -27.089349 -330.51015 0 1616100 -330.51017 -330.51017 0.9128849 1.2762376 0.67366398 0.7887531 -330.51017 0 1616200 -330.51017 -330.51017 -0.96356136 -0.39818333 -1.0732153 -1.4192855 -330.51017 0 1616300 -330.51017 -330.51017 0.04889364 0.080733712 0.059194275 0.0067529344 -330.51017 0 1616400 -330.51017 -330.51017 0.010946107 0.028428322 -0.0017726724 0.0061826724 -330.51017 0 1616445 -330.51017 -330.51017 -0.0050358206 -0.0024110748 -0.0078025731 -0.0048938138 -330.51017 0 Loop time of 0.481542 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508991353 -330.510168337 -330.510168337 Force two-norm initial, final = 0.421853 1.20851e-05 Force max component initial, final = 0.402119 9.66131e-06 Final line search alpha, max atom move = 1 9.66131e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38928 | 0.38928 | 0.38928 | 0.0 | 80.84 Neigh | 0.028634 | 0.028634 | 0.028634 | 0.0 | 5.95 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 3.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.04726 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616445 -330.47666 -330.47666 140.13042 -212.74353 250.33821 382.79657 -330.47666 0 1616500 -330.47805 -330.47805 8.0856406 -6.4089933 23.482976 7.1829389 -330.47805 0 1616600 -330.47808 -330.47808 -0.88212713 0.65652053 -1.4000719 -1.90283 -330.47808 0 1616700 -330.47808 -330.47808 -0.45442771 0.29090715 -0.97784735 -0.67634292 -330.47808 0 1616800 -330.47808 -330.47808 0.025111587 0.021807875 0.056005963 -0.0024790765 -330.47808 0 1616900 -330.47808 -330.47808 -0.0032486218 0.018404973 0.017778853 -0.045929691 -330.47808 0 1617000 -330.47808 -330.47808 -0.018375367 -0.012547745 -0.020681305 -0.021897052 -330.47808 0 1617100 -330.47808 -330.47808 -0.0044591817 -0.0050449044 -0.0031171887 -0.0052154521 -330.47808 0 1617200 -330.47808 -330.47808 -8.8994128e-05 -0.00072275891 0.00055999016 -0.00010421363 -330.47808 0 1617236 -330.47808 -330.47808 -7.513473e-06 -1.7361629e-05 3.6148078e-06 -8.7935981e-06 -330.47808 0 Loop time of 0.743802 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476659879 -330.47808359 -330.47808359 Force two-norm initial, final = 0.641707 3.27946e-08 Force max component initial, final = 0.474031 2.15089e-08 Final line search alpha, max atom move = 1 2.15089e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61752 | 0.61752 | 0.61752 | 0.0 | 83.02 Neigh | 0.026438 | 0.026438 | 0.026438 | 0.0 | 3.55 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 3.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.12 Other | | 0.07551 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617236 -330.43727 -330.43727 153.99071 -200.42491 232.23667 430.16036 -330.43727 0 1617300 -330.43891 -330.43891 -2.7466255 -2.4269731 -12.595147 6.7822435 -330.43891 0 1617400 -330.43895 -330.43895 -0.030721361 0.053989241 -0.092539499 -0.053613824 -330.43895 0 1617500 -330.43895 -330.43895 -0.067280203 -0.12434428 -0.036972544 -0.040523784 -330.43895 0 1617586 -330.43895 -330.43895 -0.022307641 -0.034493154 -0.0037980597 -0.028631709 -330.43895 0 Loop time of 0.345827 on 1 procs for 350 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437265154 -330.438947496 -330.438947496 Force two-norm initial, final = 0.674627 6.8853e-05 Force max component initial, final = 0.532735 4.27356e-05 Final line search alpha, max atom move = 1 4.27356e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27723 | 0.27723 | 0.27723 | 0.0 | 80.16 Neigh | 0.023023 | 0.023023 | 0.023023 | 0.0 | 6.66 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 3.26 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.03379 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617586 -330.39685 -330.39685 148.8777 -167.14392 199.37063 414.40639 -330.39685 0 1617600 -330.3982 -330.3982 -6.4269213 12.828704 -36.124422 4.0149543 -330.3982 0 1617700 -330.39836 -330.39836 -10.281885 -3.0499051 -18.265645 -9.5301056 -330.39836 0 1617800 -330.39836 -330.39836 -0.1077462 -0.14494904 -0.2431877 0.064898141 -330.39836 0 1617900 -330.39836 -330.39836 -0.16896977 -0.064059181 -0.31480936 -0.12804076 -330.39836 0 1618000 -330.39836 -330.39836 0.011607894 -0.068864569 0.049544208 0.054144042 -330.39836 0 1618100 -330.39836 -330.39836 1.0471038e-05 0.00047707773 0.00019005078 -0.00063571539 -330.39836 0 1618200 -330.39836 -330.39836 2.7632174e-07 -5.3378709e-06 -1.0737145e-05 1.6903981e-05 -330.39836 0 1618300 -330.39836 -330.39836 -1.5899418e-06 -1.9021754e-06 -1.8404358e-06 -1.0272142e-06 -330.39836 0 1618400 -330.39836 -330.39836 1.9897863e-09 5.8211601e-09 2.6227556e-09 -2.4745567e-09 -330.39836 0 1618402 -330.39836 -330.39836 8.615598e-09 -1.26397e-08 3.2485342e-09 3.5237959e-08 -330.39836 0 Loop time of 0.75634 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 = -330.396847774 -330.398360239 -330.398360239 Force two-norm initial, final = 0.626313 4.86349e-11 Force max component initial, final = 0.513277 4.36399e-11 Final line search alpha, max atom move = 1 4.36399e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63013 | 0.63013 | 0.63013 | 0.0 | 83.31 Neigh | 0.025263 | 0.025263 | 0.025263 | 0.0 | 3.34 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 3.11 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.07627 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618402 -330.35989 -330.35989 136.74542 -107.40284 159.63604 358.00305 -330.35989 0 1618500 -330.36101 -330.36101 -3.1173466 -3.8610439 -5.0339299 -0.45706613 -330.36101 0 1618600 -330.36101 -330.36101 0.7432446 -0.0057244143 1.0023586 1.2330996 -330.36101 0 1618700 -330.36101 -330.36101 0.64189036 -0.084874301 0.81724733 1.1932981 -330.36101 0 1618800 -330.36101 -330.36101 -0.18777367 -0.10968473 -0.2953485 -0.15828776 -330.36101 0 1618900 -330.36101 -330.36101 -0.018497748 -0.074159019 0.026951936 -0.0082861615 -330.36101 0 1619000 -330.36101 -330.36101 -0.0032269226 0.0035205675 -0.0048756735 -0.0083256619 -330.36101 0 1619100 -330.36101 -330.36101 -0.0026045656 -0.0028319004 -0.001975884 -0.0030059124 -330.36101 0 1619200 -330.36101 -330.36101 -1.5918172e-07 -9.506674e-07 -9.2678091e-07 1.3999032e-06 -330.36101 0 1619300 -330.36101 -330.36101 -4.5460382e-10 -2.6528193e-09 -6.213263e-09 7.5022709e-09 -330.36101 0 1619308 -330.36101 -330.36101 1.4109695e-09 -5.9969459e-10 2.8322023e-09 2.0004009e-09 -330.36101 0 Loop time of 0.827994 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359894104 -330.361014024 -330.361014024 Force two-norm initial, final = 0.521834 7.39154e-12 Force max component initial, final = 0.443462 3.50837e-12 Final line search alpha, max atom move = 1 3.50837e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69015 | 0.69015 | 0.69015 | 0.0 | 83.35 Neigh | 0.027773 | 0.027773 | 0.027773 | 0.0 | 3.35 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 3.13 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.12 Other | | 0.08296 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619308 -330.3301 -330.3301 119.05614 -33.017454 116.15727 274.02862 -330.3301 0 1619400 -330.33077 -330.33077 0.81807062 2.0338778 -0.3890327 0.80936676 -330.33077 0 1619500 -330.33077 -330.33077 0.16380072 0.33271511 0.047154444 0.11153262 -330.33077 0 1619600 -330.33077 -330.33077 0.3453931 0.066726319 0.3002971 0.66915589 -330.33077 0 1619700 -330.33077 -330.33077 0.014657936 0.0064179822 0.018468181 0.019087645 -330.33077 0 1619800 -330.33077 -330.33077 0.0001051769 -0.00023662595 -0.0013969286 0.0019490853 -330.33077 0 1619900 -330.33077 -330.33077 7.1141713e-05 8.4426952e-05 5.6438963e-05 7.2559224e-05 -330.33077 0 1620000 -330.33077 -330.33077 -7.426694e-06 -5.7030034e-06 -6.0314162e-06 -1.0545662e-05 -330.33077 0 1620063 -330.33077 -330.33077 -7.7167425e-08 -8.4236548e-08 -6.7450654e-08 -7.9815071e-08 -330.33077 0 Loop time of 0.67917 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330100718 -330.330771588 -330.330771588 Force two-norm initial, final = 0.386106 1.7255e-10 Force max component initial, final = 0.339475 1.0437e-10 Final line search alpha, max atom move = 1 1.0437e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56978 | 0.56978 | 0.56978 | 0.0 | 83.89 Neigh | 0.018844 | 0.018844 | 0.018844 | 0.0 | 2.77 Comm | 0.020958 | 0.020958 | 0.020958 | 0.0 | 3.09 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.13 Other | | 0.06854 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 1620063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620063 -330.31012 -330.31012 83.157861 15.60574 68.166251 165.70159 -330.31012 0 1620100 -330.31038 -330.31038 -1.958222 -2.0484092 -16.162378 12.336122 -330.31038 0 1620200 -330.31039 -330.31039 0.8355235 -0.21204066 2.7679864 -0.049375276 -330.31039 0 1620300 -330.31039 -330.31039 0.14029765 -0.32880759 0.40400314 0.3456974 -330.31039 0 1620400 -330.31039 -330.31039 -0.12924104 -0.32464088 0.042993315 -0.10607555 -330.31039 0 1620500 -330.31039 -330.31039 -0.069923674 -0.020621936 -0.059851477 -0.12929761 -330.31039 0 1620556 -330.31039 -330.31039 -0.0020005863 -0.0050375572 -0.0028414491 0.0018772475 -330.31039 0 Loop time of 0.460729 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.310119899 -330.310391117 -330.310391117 Force two-norm initial, final = 0.233142 7.55862e-06 Force max component initial, final = 0.205295 6.24163e-06 Final line search alpha, max atom move = 1 6.24163e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38017 | 0.38017 | 0.38017 | 0.0 | 82.51 Neigh | 0.019904 | 0.019904 | 0.019904 | 0.0 | 4.32 Comm | 0.0145 | 0.0145 | 0.0145 | 0.0 | 3.15 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.13 Other | | 0.04546 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620556 -330.30119 -330.30119 20.600606 9.3317927 15.524357 36.945669 -330.30119 0 1620600 -330.30123 -330.30123 -0.65780105 -2.0507164 1.5602891 -1.4829759 -330.30123 0 1620700 -330.30123 -330.30123 0.21613103 0.28875072 0.27163334 0.088009018 -330.30123 0 1620800 -330.30123 -330.30123 0.0053076769 0.0022452471 0.0074699174 0.0062078661 -330.30123 0 1620869 -330.30123 -330.30123 -0.00866205 -0.00017352108 -0.014650561 -0.011162068 -330.30123 0 Loop time of 0.278498 on 1 procs for 313 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301194252 -330.301228696 -330.301228696 Force two-norm initial, final = 0.0568702 2.29192e-05 Force max component initial, final = 0.0457766 1.81528e-05 Final line search alpha, max atom move = 1 1.81528e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23407 | 0.23407 | 0.23407 | 0.0 | 84.05 Neigh | 0.007607 | 0.007607 | 0.007607 | 0.0 | 2.73 Comm | 0.0085225 | 0.0085225 | 0.0085225 | 0.0 | 3.06 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.12 Other | | 0.02789 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 18 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 : 1620869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620869 -330.30357 -330.30357 -53.889202 -25.305826 -38.308658 -98.053123 -330.30357 0 1620900 -330.30363 -330.30363 -0.2173724 9.4291403 -9.006721 -1.0745365 -330.30363 0 1621000 -330.30364 -330.30364 0.2584904 1.6978247 -0.99154911 0.069195641 -330.30364 0 1621100 -330.30364 -330.30364 0.096128507 0.14649744 0.093938525 0.047949552 -330.30364 0 1621193 -330.30364 -330.30364 0.021115727 0.018998186 0.024601188 0.019747807 -330.30364 0 Loop time of 0.294239 on 1 procs for 324 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303568227 -330.303637644 -330.303637644 Force two-norm initial, final = 0.13762 4.75103e-05 Force max component initial, final = 0.121492 3.04803e-05 Final line search alpha, max atom move = 1 3.04803e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24737 | 0.24737 | 0.24737 | 0.0 | 84.07 Neigh | 0.0081308 | 0.0081308 | 0.0081308 | 0.0 | 2.76 Comm | 0.0088904 | 0.0088904 | 0.0088904 | 0.0 | 3.02 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.13 Other | | 0.02941 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 16 Dangerous builds = 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 : 1621193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621193 -330.31703 -330.31703 -114.12553 -32.33651 -88.597902 -221.44217 -330.31703 0 1621200 -330.3173 -330.3173 -0.42764069 21.420518 2.106877 -24.810317 -330.3173 0 1621300 -330.31739 -330.31739 -0.51191788 -1.1519345 -0.057255468 -0.32656364 -330.31739 0 1621400 -330.31739 -330.31739 -0.025551772 0.028516362 -0.21136355 0.10619188 -330.31739 0 1621500 -330.31739 -330.31739 0.054743178 0.12451898 -0.0041349222 0.043845477 -330.31739 0 1621600 -330.31739 -330.31739 -0.00081292833 -0.0042646058 -0.001214971 0.0030407918 -330.31739 0 1621700 -330.31739 -330.31739 -0.0080887954 -0.0073967075 -0.011396143 -0.0054735359 -330.31739 0 1621786 -330.31739 -330.31739 -2.6345034e-05 -3.864973e-05 0.00068822697 -0.00072861234 -330.31739 0 Loop time of 0.538483 on 1 procs for 593 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317026432 -330.317393904 -330.317393904 Force two-norm initial, final = 0.306977 1.27581e-06 Force max component initial, final = 0.274364 9.02746e-07 Final line search alpha, max atom move = 1 9.02746e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44454 | 0.44454 | 0.44454 | 0.0 | 82.55 Neigh | 0.023761 | 0.023761 | 0.023761 | 0.0 | 4.41 Comm | 0.016973 | 0.016973 | 0.016973 | 0.0 | 3.15 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05243 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 1621786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621786 -330.34051 -330.34051 -148.23266 12.304133 -132.96675 -324.03537 -330.34051 0 1621800 -330.34118 -330.34118 -14.030364 -27.975581 12.550532 -26.666044 -330.34118 0 1621900 -330.34133 -330.34133 6.5752712 5.8377662 -7.2382802 21.126328 -330.34133 0 1622000 -330.34133 -330.34133 0.23840893 0.52986884 0.14999624 0.035361699 -330.34133 0 1622100 -330.34133 -330.34133 0.75879713 0.3323176 0.65353105 1.2905427 -330.34133 0 1622200 -330.34133 -330.34133 0.02772466 0.1343837 0.12538999 -0.17659971 -330.34133 0 1622300 -330.34133 -330.34133 -0.010478036 -0.017601679 0.0063393514 -0.02017178 -330.34133 0 1622400 -330.34133 -330.34133 -5.9278642e-05 -7.4359177e-05 0.00056652872 -0.00067000547 -330.34133 0 1622500 -330.34133 -330.34133 3.0980313e-05 0.00011084486 -0.00032205405 0.00030415013 -330.34133 0 1622600 -330.34133 -330.34133 2.4553887e-08 6.1235953e-08 -4.6897059e-09 1.7115414e-08 -330.34133 0 1622618 -330.34133 -330.34133 7.916593e-08 2.0185172e-07 1.0715004e-07 -7.1503978e-08 -330.34133 0 Loop time of 0.759426 on 1 procs for 832 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340507176 -330.341326542 -330.341326542 Force two-norm initial, final = 0.447499 2.96913e-10 Force max component initial, final = 0.401437 2.50021e-10 Final line search alpha, max atom move = 1 2.50021e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63713 | 0.63713 | 0.63713 | 0.0 | 83.90 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 2.62 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 3.12 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.13 Other | | 0.07752 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 44 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 : 1622618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622618 -330.37171 -330.37171 -166.67552 79.468617 -172.50199 -406.99319 -330.37171 0 1622700 -330.37301 -330.37301 -14.8452 1.8568914 -26.189229 -20.203261 -330.37301 0 1622800 -330.37304 -330.37304 -0.073979143 -0.074302215 0.79338266 -0.94101787 -330.37304 0 1622900 -330.37304 -330.37304 0.22385489 -0.0091410097 -0.60876538 1.2894711 -330.37304 0 1623000 -330.37304 -330.37304 -0.01609965 -0.16271984 0.28061111 -0.16619022 -330.37304 0 1623100 -330.37304 -330.37304 0.018681233 -0.018498946 0.042399033 0.032143612 -330.37304 0 1623200 -330.37304 -330.37304 0.0052216123 0.0041599953 0.0062481366 0.0052567051 -330.37304 0 1623300 -330.37304 -330.37304 0.00055968777 0.00060579975 0.00056141183 0.00051185174 -330.37304 0 1623400 -330.37304 -330.37304 1.9490691e-08 4.7499811e-08 -3.5504437e-08 4.64767e-08 -330.37304 0 1623500 -330.37304 -330.37304 7.9718913e-09 2.3139077e-08 2.2029885e-09 -1.4263922e-09 -330.37304 0 1623519 -330.37304 -330.37304 -2.166878e-08 -3.120624e-08 -2.8641338e-08 -5.1587602e-09 -330.37304 0 Loop time of 0.865548 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3717056 -330.373040863 -330.373040863 Force two-norm initial, final = 0.572656 5.91808e-11 Force max component initial, final = 0.504148 3.86443e-11 Final line search alpha, max atom move = 1 3.86443e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70248 | 0.70248 | 0.70248 | 0.0 | 81.16 Neigh | 0.049231 | 0.049231 | 0.049231 | 0.0 | 5.69 Comm | 0.027857 | 0.027857 | 0.027857 | 0.0 | 3.22 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.12 Other | | 0.08471 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623519 -330.40743 -330.40743 -181.7062 131.9324 -208.82004 -468.23097 -330.40743 0 1623600 -330.40923 -330.40923 -41.167212 -42.787592 -29.487922 -51.226123 -330.40923 0 1623700 -330.40925 -330.40925 -5.6570511 -6.4214707 -8.3101377 -2.2395448 -330.40925 0 1623800 -330.40925 -330.40925 -2.0083788 -0.078108499 -3.0487923 -2.8982356 -330.40925 0 1623900 -330.40926 -330.40926 3.6164935 6.1880449 2.7240367 1.9373988 -330.40926 0 1624000 -330.40926 -330.40926 -0.12380236 -0.39897172 0.26962755 -0.24206291 -330.40926 0 1624100 -330.40926 -330.40926 -0.13279027 -0.10071753 0.28582151 -0.58347479 -330.40926 0 1624200 -330.40926 -330.40926 -0.10303815 0.0035580006 -0.04057056 -0.27210189 -330.40926 0 1624300 -330.40926 -330.40926 0.011633372 0.016485463 -0.040568121 0.058982775 -330.40926 0 1624332 -330.40926 -330.40926 0.072683892 0.10639285 0.057948855 0.053709973 -330.40926 0 Loop time of 0.743858 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407432917 -330.409256969 -330.409256969 Force two-norm initial, final = 0.673627 0.000170455 Force max component initial, final = 0.579925 0.00013172 Final line search alpha, max atom move = 1 0.00013172 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 82.05 Neigh | 0.037608 | 0.037608 | 0.037608 | 0.0 | 5.06 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 3.15 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.12 Other | | 0.07143 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624332 -330.44378 -330.44378 -188.46815 163.65208 -239.73185 -489.32469 -330.44378 0 1624400 -330.44579 -330.44579 -4.4081688 -5.2046557 7.6649067 -15.684757 -330.44579 0 1624500 -330.44586 -330.44586 -2.2103482 -1.6082148 -1.3315067 -3.6913232 -330.44586 0 1624600 -330.44586 -330.44586 0.018570581 -0.23741439 0.17440012 0.11872602 -330.44586 0 1624700 -330.44586 -330.44586 0.094240662 0.14258547 0.41415522 -0.27401871 -330.44586 0 1624800 -330.44586 -330.44586 -0.0080554028 -0.0055340258 -0.010441076 -0.0081911062 -330.44586 0 1624900 -330.44586 -330.44586 -0.028286165 0.0073519823 -0.052004229 -0.040206248 -330.44586 0 1625000 -330.44586 -330.44586 -0.0012204895 -0.0019489148 -0.0065210091 0.0048084555 -330.44586 0 1625100 -330.44586 -330.44586 0.0021790793 0.002353336 0.0025744359 0.0016094658 -330.44586 0 1625200 -330.44586 -330.44586 -2.005166e-07 -9.7963157e-08 -1.3581978e-07 -3.6776686e-07 -330.44586 0 1625300 -330.44586 -330.44586 -1.2565133e-08 2.0721528e-08 -1.4054266e-07 8.2125732e-08 -330.44586 0 1625325 -330.44586 -330.44586 4.6674688e-08 3.6661849e-08 3.3125554e-08 7.0236662e-08 -330.44586 0 Loop time of 0.975342 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443777089 -330.445857896 -330.445857896 Force two-norm initial, final = 0.722546 1.14676e-10 Force max component initial, final = 0.605958 8.69924e-11 Final line search alpha, max atom move = 1 8.69924e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78702 | 0.78702 | 0.78702 | 0.0 | 80.69 Neigh | 0.059864 | 0.059864 | 0.059864 | 0.0 | 6.14 Comm | 0.031589 | 0.031589 | 0.031589 | 0.0 | 3.24 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.13 Other | | 0.09545 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625325 -330.47549 -330.47549 -170.7152 185.55539 -259.20694 -438.49404 -330.47549 0 1625400 -330.47726 -330.47726 0.12484601 -7.0989942 -16.330349 23.803881 -330.47726 0 1625500 -330.4773 -330.4773 -0.63843186 -2.7533489 -1.6055816 2.4436349 -330.4773 0 1625600 -330.4773 -330.4773 -0.012872581 -0.31440467 0.46511556 -0.18932864 -330.4773 0 1625700 -330.4773 -330.4773 -0.037873553 0.0012154141 -0.053949705 -0.060886368 -330.4773 0 1625800 -330.4773 -330.4773 -0.27376775 -0.32436697 -0.35881985 -0.13811645 -330.4773 0 1625900 -330.4773 -330.4773 -0.050162576 -0.052802966 -0.1228887 0.025203936 -330.4773 0 1626000 -330.4773 -330.4773 -0.066793241 -0.16560122 0.010632554 -0.045411053 -330.4773 0 1626100 -330.4773 -330.4773 -0.0040313757 -0.032234855 0.0091176252 0.011023103 -330.4773 0 1626139 -330.4773 -330.4773 0.0038776367 0.0062839148 -0.013109376 0.018458372 -330.4773 0 Loop time of 0.788337 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 = -330.475485726 -330.477300084 -330.477300084 Force two-norm initial, final = 0.686651 2.92692e-05 Force max component initial, final = 0.542923 2.2858e-05 Final line search alpha, max atom move = 1 2.2858e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63164 | 0.63164 | 0.63164 | 0.0 | 80.12 Neigh | 0.053927 | 0.053927 | 0.053927 | 0.0 | 6.84 Comm | 0.025482 | 0.025482 | 0.025482 | 0.0 | 3.23 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.13 Other | | 0.07611 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626139 -330.49548 -330.49548 -112.01588 205.61956 -258.15941 -283.50779 -330.49548 0 1626200 -330.49638 -330.49638 -5.14634 -2.1122274 -2.8016605 -10.525132 -330.49638 0 1626300 -330.49641 -330.49641 -0.029724944 -0.094576676 -0.095362091 0.10076393 -330.49641 0 1626400 -330.49641 -330.49641 -0.39430911 -0.49621768 -0.12189704 -0.56481261 -330.49641 0 1626500 -330.49641 -330.49641 -0.051941066 -0.031467609 -0.016036909 -0.10831868 -330.49641 0 1626588 -330.49641 -330.49641 -0.0068972167 -0.031057024 0.0011786964 0.0091866778 -330.49641 0 Loop time of 0.418024 on 1 procs for 449 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.495475035 -330.496414604 -330.496414604 Force two-norm initial, final = 0.547538 4.26851e-05 Force max component initial, final = 0.350973 3.84291e-05 Final line search alpha, max atom move = 1 3.84291e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33171 | 0.33171 | 0.33171 | 0.0 | 79.35 Neigh | 0.033377 | 0.033377 | 0.033377 | 0.0 | 7.98 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.25 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.03877 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626588 -330.496 -330.496 -12.263132 221.95099 -232.518 -26.222389 -330.496 0 1626600 -330.49616 -330.49616 -33.609088 0.63694998 -70.641438 -30.822776 -330.49616 0 1626700 -330.49618 -330.49618 4.2586039 3.850004 4.8240598 4.1017478 -330.49618 0 1626800 -330.49619 -330.49619 3.3953043 3.5999797 3.8006975 2.7852357 -330.49619 0 1626900 -330.49619 -330.49619 0.50606719 0.62571412 1.1636284 -0.271141 -330.49619 0 1627000 -330.49619 -330.49619 0.011063612 -0.036056354 0.0019673487 0.067279842 -330.49619 0 1627100 -330.49619 -330.49619 -0.0011479447 0.0059817091 -0.005500784 -0.0039247592 -330.49619 0 1627200 -330.49619 -330.49619 2.7300358e-07 8.2677925e-06 -9.3388207e-06 1.890039e-06 -330.49619 0 1627300 -330.49619 -330.49619 -2.498577e-07 -2.6255348e-07 -1.5296876e-07 -3.3405086e-07 -330.49619 0 1627314 -330.49619 -330.49619 -1.0610952e-08 -8.2117024e-09 -1.0710019e-08 -1.2911133e-08 -330.49619 0 Loop time of 0.662813 on 1 procs for 726 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.496003318 -330.496186805 -330.496186805 Force two-norm initial, final = 0.400449 2.50766e-11 Force max component initial, final = 0.287818 1.5982e-11 Final line search alpha, max atom move = 1 1.5982e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54141 | 0.54141 | 0.54141 | 0.0 | 81.68 Neigh | 0.035697 | 0.035697 | 0.035697 | 0.0 | 5.39 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 3.15 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.12 Other | | 0.06388 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 80 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 : 1627314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627314 -330.47077 -330.47077 145.172 265.99447 -197.92174 367.44328 -330.47077 0 1627400 -330.4721 -330.4721 0.78980214 -7.4267168 4.3252133 5.4709099 -330.4721 0 1627500 -330.47211 -330.47211 2.1291912 2.0424793 1.981365 2.3637293 -330.47211 0 1627600 -330.47211 -330.47211 0.19297275 0.13278006 0.18436512 0.26177308 -330.47211 0 1627700 -330.47211 -330.47211 0.026977024 0.031210466 0.028513667 0.02120694 -330.47211 0 1627800 -330.47211 -330.47211 0.0014504023 0.00047545375 0.00038885844 0.0034868948 -330.47211 0 1627900 -330.47211 -330.47211 6.8993541e-06 -5.4143945e-05 6.6816973e-05 8.0250343e-06 -330.47211 0 1628000 -330.47211 -330.47211 5.7197993e-08 6.1148107e-07 6.1497739e-07 -1.0548645e-06 -330.47211 0 1628100 -330.47211 -330.47211 1.6747846e-08 2.7279121e-08 5.4351974e-09 1.7529219e-08 -330.47211 0 1628103 -330.47211 -330.47211 -2.8657568e-08 -3.0566028e-08 1.3827303e-08 -6.923398e-08 -330.47211 0 Loop time of 0.769368 on 1 procs for 789 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.470771573 -330.472112329 -330.472112329 Force two-norm initial, final = 0.626478 9.5789e-11 Force max component initial, final = 0.454827 8.5688e-11 Final line search alpha, max atom move = 1 8.5688e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6306 | 0.6306 | 0.6306 | 0.0 | 81.96 Neigh | 0.036645 | 0.036645 | 0.036645 | 0.0 | 4.76 Comm | 0.024098 | 0.024098 | 0.024098 | 0.0 | 3.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.12 Other | | 0.07692 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628103 -330.41531 -330.41531 359.90794 329.96292 -159.23248 908.99337 -330.41531 0 1628200 -330.42148 -330.42148 -9.5693998 0.39752267 -20.628747 -8.4769747 -330.42148 0 1628300 -330.42151 -330.42151 -0.059738157 -0.44900173 -2.1718678 2.441655 -330.42151 0 1628400 -330.42151 -330.42151 -1.7064347 -2.3248837 -0.94656778 -1.8478526 -330.42151 0 1628500 -330.42151 -330.42151 -0.31144117 -2.5099658 -0.0070581946 1.5827004 -330.42151 0 1628600 -330.42151 -330.42151 0.018430002 -0.19115299 0.069190295 0.1772527 -330.42151 0 1628700 -330.42151 -330.42151 -0.2491241 -0.42071001 -0.17277874 -0.15388354 -330.42151 0 1628800 -330.42151 -330.42151 -0.010852166 0.025445439 0.058179097 -0.11618103 -330.42151 0 1628900 -330.42151 -330.42151 -0.0001301712 0.00015113077 -0.00021117271 -0.00033047165 -330.42151 0 1629000 -330.42151 -330.42151 -3.7212824e-07 -1.6644884e-06 -2.649901e-08 5.7460266e-07 -330.42151 0 1629100 -330.42151 -330.42151 -1.3530527e-07 -4.4322622e-07 -1.2084999e-08 4.9395402e-08 -330.42151 0 1629142 -330.42151 -330.42151 -6.242105e-08 -3.9055986e-08 -8.9264633e-08 -5.8942531e-08 -330.42151 0 Loop time of 0.958218 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415311247 -330.421512739 -330.421512739 Force two-norm initial, final = 1.2535 1.47568e-10 Force max component initial, final = 1.1253 1.10571e-10 Final line search alpha, max atom move = 1 1.10571e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80371 | 0.80371 | 0.80371 | 0.0 | 83.87 Neigh | 0.027875 | 0.027875 | 0.027875 | 0.0 | 2.91 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 3.08 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.12 Other | | 0.09575 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629142 -330.33697 -330.33697 475.89005 292.73493 -113.27109 1248.2063 -330.33697 0 1629200 -330.34741 -330.34741 -43.922362 -47.544585 -60.991625 -23.230876 -330.34741 0 1629300 -330.34774 -330.34774 -2.5813393 -9.3764745 4.2335311 -2.6010745 -330.34774 0 1629400 -330.34774 -330.34774 -2.8900246 -4.2138142 -5.16996 0.71370046 -330.34774 0 1629500 -330.34774 -330.34774 -0.043376573 -0.77471895 0.23232055 0.41226868 -330.34774 0 1629600 -330.34774 -330.34774 -0.0007498694 -0.00048399608 0.00014297712 -0.0019085892 -330.34774 0 1629696 -330.34774 -330.34774 -0.0014601785 -0.001674149 -0.001271569 -0.0014348175 -330.34774 0 Loop time of 0.530868 on 1 procs for 554 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336966302 -330.347738867 -330.347738867 Force two-norm initial, final = 1.65175 3.48472e-06 Force max component initial, final = 1.54563 2.07393e-06 Final line search alpha, max atom move = 1 2.07393e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42637 | 0.42637 | 0.42637 | 0.0 | 80.31 Neigh | 0.035846 | 0.035846 | 0.035846 | 0.0 | 6.75 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 3.21 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.0509 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 76 Dangerous builds = 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 : 1629696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629696 -330.24519 -330.24519 518.91781 213.54045 -67.442428 1410.6554 -330.24519 0 1629700 -330.24883 -330.24883 -405.28416 -1081.4954 -954.46883 820.11171 -330.24883 0 1629800 -330.25838 -330.25838 0.63562033 2.4930323 2.6041094 -3.1902807 -330.25838 0 1629900 -330.2584 -330.2584 0.90330673 -1.1733868 1.5667618 2.3165452 -330.2584 0 1630000 -330.2584 -330.2584 0.076711333 0.026865406 0.046459921 0.15680867 -330.2584 0 1630100 -330.2584 -330.2584 -0.02712444 -0.067053284 -0.041935838 0.027615803 -330.2584 0 1630200 -330.2584 -330.2584 0.0013253614 0.0014158178 -0.0045709249 0.0071311915 -330.2584 0 1630300 -330.2584 -330.2584 1.1972509e-05 8.6204458e-06 1.3145231e-05 1.4151851e-05 -330.2584 0 1630376 -330.2584 -330.2584 7.9704143e-07 -1.1572632e-07 -5.9073569e-06 8.4142075e-06 -330.2584 0 Loop time of 0.588261 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 = -330.245189491 -330.258400659 -330.258400659 Force two-norm initial, final = 1.83625 1.28141e-08 Force max component initial, final = 1.74736 1.04192e-08 Final line search alpha, max atom move = 1 1.04192e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47682 | 0.47682 | 0.47682 | 0.0 | 81.06 Neigh | 0.037408 | 0.037408 | 0.037408 | 0.0 | 6.36 Comm | 0.01858 | 0.01858 | 0.01858 | 0.0 | 3.16 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05461 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630376 -330.14757 -330.14757 530.75029 142.12313 -24.88479 1475.0125 -330.14757 0 1630400 -330.16064 -330.16064 -9.6332605 -11.146417 26.01674 -43.770105 -330.16064 0 1630500 -330.16154 -330.16154 17.09932 7.6760171 30.065371 13.556572 -330.16154 0 1630600 -330.16154 -330.16154 -0.33968857 1.3170746 -2.0904449 -0.24569546 -330.16154 0 1630700 -330.16154 -330.16154 0.085206137 0.025898036 0.25879387 -0.029073495 -330.16154 0 1630800 -330.16154 -330.16154 -0.0026819095 0.025217212 0.023845128 -0.057108069 -330.16154 0 1630900 -330.16154 -330.16154 -0.00015975227 -0.0018328449 -7.6571253e-05 0.0014301594 -330.16154 0 1631000 -330.16154 -330.16154 -0.00011009992 -0.0014760271 -0.00010583399 0.0012515613 -330.16154 0 1631100 -330.16154 -330.16154 -9.9205527e-05 -8.1374995e-05 -8.7740993e-05 -0.00012850059 -330.16154 0 1631144 -330.16154 -330.16154 4.3889707e-06 6.99992e-06 9.4135071e-06 -3.2465151e-06 -330.16154 0 Loop time of 0.664865 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 = energy tolerance Energy initial, next-to-last, final = -330.147573092 -330.161544986 -330.161544986 Force two-norm initial, final = 1.90632 1.51643e-08 Force max component initial, final = 1.82774 1.16697e-08 Final line search alpha, max atom move = 1 1.16697e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54237 | 0.54237 | 0.54237 | 0.0 | 81.58 Neigh | 0.038534 | 0.038534 | 0.038534 | 0.0 | 5.80 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 3.15 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.06207 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631144 -330.0508 -330.0508 524.90475 90.642937 9.6781872 1474.3931 -330.0508 0 1631200 -330.06406 -330.06406 -6.1654609 4.7195296 -12.141715 -11.074197 -330.06406 0 1631300 -330.06428 -330.06428 -5.4988952 -6.9562135 -11.208334 1.6678617 -330.06428 0 1631400 -330.06429 -330.06429 0.37854687 -0.16948233 0.83985532 0.46526761 -330.06429 0 1631500 -330.06429 -330.06429 0.86918599 1.0916269 0.58644429 0.92948674 -330.06429 0 1631600 -330.06429 -330.06429 0.026551271 0.0094247118 0.015645952 0.054583151 -330.06429 0 1631700 -330.06429 -330.06429 0.0084602357 -0.013101645 0.019942101 0.018540252 -330.06429 0 1631800 -330.06429 -330.06429 0.0086450203 0.014468808 -0.010822209 0.022288462 -330.06429 0 1631900 -330.06429 -330.06429 0.00023565452 0.00023236163 0.00023194255 0.0002426594 -330.06429 0 1632000 -330.06429 -330.06429 -1.4974472e-08 6.0951175e-08 9.7937792e-08 -2.0381238e-07 -330.06429 0 1632090 -330.06429 -330.06429 4.7267582e-09 1.210492e-08 2.3172664e-09 -2.4191151e-10 -330.06429 0 Loop time of 0.766808 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.050799546 -330.064292161 -330.064292161 Force two-norm initial, final = 1.89944 1.56517e-11 Force max component initial, final = 1.82767 1.50147e-11 Final line search alpha, max atom move = 1 1.50147e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63162 | 0.63162 | 0.63162 | 0.0 | 82.37 Neigh | 0.039356 | 0.039356 | 0.039356 | 0.0 | 5.13 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 3.12 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.12 Other | | 0.07082 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632090 -329.9599 -329.9599 500.64721 52.053583 31.731738 1418.1563 -329.9599 0 1632100 -329.97042 -329.97042 -29.354613 -332.7908 242.16482 2.5621415 -329.97042 0 1632200 -329.97196 -329.97196 -11.057488 -18.339618 -5.4053694 -9.427476 -329.97196 0 1632300 -329.97198 -329.97198 0.054539051 0.89797461 -2.3827988 1.6484413 -329.97198 0 1632400 -329.97198 -329.97198 0.14802062 0.13054574 0.31985842 -0.0063422854 -329.97198 0 1632500 -329.97198 -329.97198 0.0032493443 0.0066757871 -0.0072822799 0.010354526 -329.97198 0 1632600 -329.97198 -329.97198 -0.0061411569 0.025040546 0.0055930696 -0.049057087 -329.97198 0 1632666 -329.97198 -329.97198 0.00051120375 0.00041990648 0.00036680428 0.00074690049 -329.97198 0 Loop time of 0.479215 on 1 procs for 576 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.959897502 -329.971980389 -329.971980389 Force two-norm initial, final = 1.82405 1.19747e-06 Force max component initial, final = 1.75865 9.2605e-07 Final line search alpha, max atom move = 1 9.2605e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38908 | 0.38908 | 0.38908 | 0.0 | 81.19 Neigh | 0.029866 | 0.029866 | 0.029866 | 0.0 | 6.23 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.19 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.0443 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632666 -329.87773 -329.87773 456.99925 16.525744 41.052032 1313.42 -329.87773 0 1632700 -329.88742 -329.88742 111.52765 110.13737 113.83862 110.60696 -329.88742 0 1632800 -329.88781 -329.88781 -0.28224858 1.277165 -0.81151635 -1.3123944 -329.88781 0 1632900 -329.88781 -329.88781 0.094240211 0.4288595 0.43466849 -0.58080736 -329.88781 0 1633000 -329.88781 -329.88781 -0.12442774 -0.28218494 0.17158944 -0.26268774 -329.88781 0 1633100 -329.88781 -329.88781 0.1659909 0.16876749 0.099853453 0.22935175 -329.88781 0 1633200 -329.88781 -329.88781 0.063272877 0.002707996 0.12535736 0.061753279 -329.88781 0 1633300 -329.88781 -329.88781 0.035454765 0.044390075 0.023820744 0.038153477 -329.88781 0 1633400 -329.88781 -329.88781 -0.00079625309 0.00032798127 -0.0029951413 0.00027840079 -329.88781 0 1633500 -329.88781 -329.88781 -2.2605787e-05 8.1354742e-05 -9.0235768e-05 -5.8936334e-05 -329.88781 0 1633600 -329.88781 -329.88781 -1.3588136e-07 -1.4442173e-07 -1.4493251e-07 -1.1828985e-07 -329.88781 0 1633654 -329.88781 -329.88781 -5.0018779e-09 -5.8609618e-09 -3.9316614e-09 -5.2130103e-09 -329.88781 0 Loop time of 0.81091 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87772632 -329.887813645 -329.887813645 Force two-norm initial, final = 1.68778 1.38477e-11 Force max component initial, final = 1.6294 7.27497e-12 Final line search alpha, max atom move = 1 7.27497e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67261 | 0.67261 | 0.67261 | 0.0 | 82.94 Neigh | 0.035311 | 0.035311 | 0.035311 | 0.0 | 4.35 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 3.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.13 Other | | 0.07652 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633654 -329.80526 -329.80526 398.11146 -19.352306 40.802781 1172.8839 -329.80526 0 1633700 -329.81293 -329.81293 38.287745 45.819733 34.743748 34.299754 -329.81293 0 1633800 -329.81314 -329.81314 -4.8051395 -16.63983 7.9584208 -5.7340093 -329.81314 0 1633900 -329.81315 -329.81315 -0.50247117 -1.0516791 -0.77464302 0.31890857 -329.81315 0 1634000 -329.81315 -329.81315 -0.20388508 0.054223284 0.5019978 -1.1678763 -329.81315 0 1634100 -329.81315 -329.81315 -0.074291044 0.15192751 -0.22224425 -0.15255639 -329.81315 0 1634200 -329.81315 -329.81315 -0.0034508269 -0.001772523 -0.059805198 0.05122524 -329.81315 0 1634300 -329.81315 -329.81315 0.00064526283 0.00049510863 -0.0026570727 0.0040977526 -329.81315 0 1634370 -329.81315 -329.81315 0.0093985241 0.010868414 0.0083654706 0.0089616877 -329.81315 0 Loop time of 0.579192 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 = energy tolerance Energy initial, next-to-last, final = -329.805261717 -329.813148426 -329.813148426 Force two-norm initial, final = 1.50681 2.07433e-05 Force max component initial, final = 1.45558 1.34947e-05 Final line search alpha, max atom move = 1 1.34947e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4738 | 0.4738 | 0.4738 | 0.0 | 81.80 Neigh | 0.033178 | 0.033178 | 0.033178 | 0.0 | 5.73 Comm | 0.018249 | 0.018249 | 0.018249 | 0.0 | 3.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.12 Other | | 0.05314 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634370 -329.74248 -329.74248 333.74468 -47.518779 36.434566 1012.3183 -329.74248 0 1634400 -329.74803 -329.74803 -14.868741 -2.1567123 -22.311919 -20.137592 -329.74803 0 1634500 -329.74826 -329.74826 -7.3210327 -18.532789 -4.4397346 1.0094256 -329.74826 0 1634600 -329.74828 -329.74828 -2.5765258 -2.6031211 -6.1219632 0.99550691 -329.74828 0 1634700 -329.74828 -329.74828 -0.96424184 -1.0017123 0.42862531 -2.3196386 -329.74828 0 1634800 -329.74828 -329.74828 0.54702631 1.0982289 0.1054668 0.43738324 -329.74828 0 1634900 -329.74828 -329.74828 0.069451944 0.097092365 0.02508755 0.086175917 -329.74828 0 1635000 -329.74828 -329.74828 0.003965686 0.012130422 -0.0053653627 0.0051319992 -329.74828 0 1635100 -329.74828 -329.74828 -0.018650428 -0.014369946 -0.015775183 -0.025806155 -329.74828 0 1635200 -329.74828 -329.74828 -3.6201252e-06 -1.9584603e-06 -6.5718775e-06 -2.3300377e-06 -329.74828 0 1635300 -329.74828 -329.74828 -3.8134144e-08 -1.7956703e-08 -7.7618171e-08 -1.8827558e-08 -329.74828 0 1635330 -329.74828 -329.74828 -1.0708602e-07 -1.4189528e-07 -1.0143112e-07 -7.793167e-08 -329.74828 0 Loop time of 0.842934 on 1 procs for 960 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.74247754 -329.748281514 -329.748281514 Force two-norm initial, final = 1.30142 2.44585e-10 Force max component initial, final = 1.25673 1.76229e-10 Final line search alpha, max atom move = 1 1.76229e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68526 | 0.68526 | 0.68526 | 0.0 | 81.29 Neigh | 0.049582 | 0.049582 | 0.049582 | 0.0 | 5.88 Comm | 0.026912 | 0.026912 | 0.026912 | 0.0 | 3.19 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.12 Other | | 0.07994 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635330 -329.68923 -329.68923 271.18418 -60.433743 30.854221 843.13206 -329.68923 0 1635400 -329.6932 -329.6932 -1.7332623 -1.5277324 -9.4949195 5.8228651 -329.6932 0 1635500 -329.69323 -329.69323 -0.15092757 0.69963124 -2.5161831 1.3637691 -329.69323 0 1635600 -329.69324 -329.69324 0.38633962 -0.039507392 1.9056698 -0.7071436 -329.69324 0 1635700 -329.69324 -329.69324 -0.057449471 -0.73986144 0.019347786 0.54816524 -329.69324 0 1635800 -329.69324 -329.69324 0.0079936266 0.011664884 0.0055113679 0.0068046274 -329.69324 0 1635900 -329.69324 -329.69324 -6.1654883e-06 1.6623512e-05 -4.5616069e-05 1.0496092e-05 -329.69324 0 1636000 -329.69324 -329.69324 -8.1740182e-06 1.7494176e-06 -6.1811745e-06 -2.0090298e-05 -329.69324 0 1636100 -329.69324 -329.69324 2.9893881e-09 3.622007e-08 2.0865396e-07 -2.3590586e-07 -329.69324 0 1636132 -329.69324 -329.69324 -2.8414041e-08 -4.6504063e-08 -5.316944e-08 1.4431381e-08 -329.69324 0 Loop time of 0.671516 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.689228746 -329.693235751 -329.693235751 Force two-norm initial, final = 1.08527 9.12221e-11 Force max component initial, final = 1.04698 6.60372e-11 Final line search alpha, max atom move = 1 6.60372e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55176 | 0.55176 | 0.55176 | 0.0 | 82.17 Neigh | 0.033302 | 0.033302 | 0.033302 | 0.0 | 4.96 Comm | 0.02125 | 0.02125 | 0.02125 | 0.0 | 3.16 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.13 Other | | 0.06418 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636132 -329.64558 -329.64558 213.22422 -55.979492 23.984353 671.66779 -329.64558 0 1636200 -329.64809 -329.64809 5.552914 4.5296928 10.933857 1.1951918 -329.64809 0 1636300 -329.64813 -329.64813 -0.50978001 -0.98339167 -0.071467655 -0.4744807 -329.64813 0 1636400 -329.64813 -329.64813 0.2850347 0.54038783 1.4581273 -1.143411 -329.64813 0 1636500 -329.64813 -329.64813 0.14574713 0.141127 0.13901134 0.15710307 -329.64813 0 1636600 -329.64813 -329.64813 0.0012420359 0.011061668 -0.023439029 0.016103469 -329.64813 0 1636700 -329.64813 -329.64813 -8.8113132e-05 -0.00017930796 -0.00025460633 0.00016957489 -329.64813 0 1636715 -329.64813 -329.64813 -0.0007322695 -0.0018912618 -0.00016836306 -0.00013718364 -329.64813 0 Loop time of 0.490622 on 1 procs for 583 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.64557843 -329.648127877 -329.648127877 Force two-norm initial, final = 0.865264 2.37252e-06 Force max component initial, final = 0.834255 2.34974e-06 Final line search alpha, max atom move = 1 2.34974e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40219 | 0.40219 | 0.40219 | 0.0 | 81.97 Neigh | 0.025278 | 0.025278 | 0.025278 | 0.0 | 5.15 Comm | 0.01558 | 0.01558 | 0.01558 | 0.0 | 3.18 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04684 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636715 -329.61189 -329.61189 161.72252 -33.27886 16.084257 502.36216 -329.61189 0 1636800 -329.61332 -329.61332 13.037961 15.489498 0.30148776 23.322895 -329.61332 0 1636900 -329.61333 -329.61333 -0.014026914 -0.19122848 -0.12791459 0.27706232 -329.61333 0 1637000 -329.61333 -329.61333 0.010873058 0.073874105 -0.086765133 0.045510203 -329.61333 0 1637100 -329.61333 -329.61333 0.0027638092 0.005076305 0.0022729371 0.00094218554 -329.61333 0 1637200 -329.61333 -329.61333 3.8484741e-06 -3.9200442e-05 5.9376908e-05 -8.6310438e-06 -329.61333 0 1637300 -329.61333 -329.61333 1.0808153e-07 1.3156278e-06 8.9383058e-07 -1.8852138e-06 -329.61333 0 1637306 -329.61333 -329.61333 2.9028546e-07 3.6592982e-07 3.6717415e-07 1.3775242e-07 -329.61333 0 Loop time of 0.467077 on 1 procs for 591 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 = -329.611892028 -329.613333635 -329.613333635 Force two-norm initial, final = 0.646417 1.34098e-09 Force max component initial, final = 0.624082 4.56196e-10 Final line search alpha, max atom move = 1 4.56196e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3774 | 0.3774 | 0.3774 | 0.0 | 80.80 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 6.76 Comm | 0.014994 | 0.014994 | 0.014994 | 0.0 | 3.21 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.12 Other | | 0.04245 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637306 -329.5889 -329.5889 114.09934 -1.8419413 8.5196805 335.62027 -329.5889 0 1637400 -329.58956 -329.58956 -3.7453551 -4.4296294 -5.7080224 -1.0984134 -329.58956 0 1637500 -329.58956 -329.58956 -0.12155837 -0.38392332 0.47998771 -0.46073949 -329.58956 0 1637600 -329.58956 -329.58956 1.531529 0.6957483 1.860164 2.0386746 -329.58956 0 1637700 -329.58956 -329.58956 0.055456842 0.034925667 0.065570657 0.065874202 -329.58956 0 1637800 -329.58956 -329.58956 -0.00080865288 0.0027284809 0.017702909 -0.022857348 -329.58956 0 1637882 -329.58956 -329.58956 6.2314696e-05 -6.55497e-05 -0.00016333121 0.00041582499 -329.58956 0 Loop time of 0.470912 on 1 procs for 576 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.588900871 -329.589559924 -329.589559924 Force two-norm initial, final = 0.431114 1.00676e-06 Force max component initial, final = 0.416999 5.16645e-07 Final line search alpha, max atom move = 1 5.16645e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 83.28 Neigh | 0.017681 | 0.017681 | 0.017681 | 0.0 | 3.75 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 3.12 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.13 Other | | 0.04567 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1637882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637882 -329.57746 -329.57746 60.898797 13.446984 2.8222531 166.42715 -329.57746 0 1637900 -329.57762 -329.57762 -2.2563173 -3.8045263 -1.3138846 -1.6505411 -329.57762 0 1638000 -329.57763 -329.57763 1.1759743 3.1048316 0.42989745 -0.0068062122 -329.57763 0 1638100 -329.57763 -329.57763 0.038032587 0.22413261 0.29556037 -0.40559522 -329.57763 0 1638200 -329.57763 -329.57763 -0.049349989 -0.12551332 -0.035324455 0.012787809 -329.57763 0 1638300 -329.57763 -329.57763 -0.013472839 0.081621183 -0.10267913 -0.01936057 -329.57763 0 1638400 -329.57763 -329.57763 -0.00026555279 0.0017184402 -0.0017552132 -0.00075988533 -329.57763 0 1638492 -329.57763 -329.57763 -7.2035256e-05 -5.7464055e-05 -4.0298226e-05 -0.00011834349 -329.57763 0 Loop time of 0.521661 on 1 procs for 610 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.57745553 -329.577631155 -329.577631155 Force two-norm initial, final = 0.214883 1.72419e-07 Force max component initial, final = 0.206803 1.47054e-07 Final line search alpha, max atom move = 1 1.47054e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44234 | 0.44234 | 0.44234 | 0.0 | 84.79 Neigh | 0.0097294 | 0.0097294 | 0.0097294 | 0.0 | 1.87 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 3.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.13 Other | | 0.05278 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1638492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638492 -329.57803 -329.57803 -2.6373505 0.2237434 -1.2980308 -6.837764 -329.57803 0 1638500 -329.57804 -329.57804 4.3587792 8.0836985 -1.3437524 6.3363915 -329.57804 0 1638600 -329.57804 -329.57804 -0.45025018 -0.56075332 -0.75795133 -0.032045892 -329.57804 0 1638700 -329.57804 -329.57804 -0.11770203 -0.12032971 0.033699084 -0.26647546 -329.57804 0 1638800 -329.57804 -329.57804 -0.064278946 -0.12843148 0.031615598 -0.096020953 -329.57804 0 1638900 -329.57804 -329.57804 0.0060827946 0.0031558123 0.0093387352 0.0057538364 -329.57804 0 1638927 -329.57804 -329.57804 -0.0029983652 0.01872628 0.010906247 -0.038627623 -329.57804 0 Loop time of 0.444628 on 1 procs for 435 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.578027826 -329.578041752 -329.578041752 Force two-norm initial, final = 0.0178662 5.55719e-05 Force max component initial, final = 0.00849711 4.80016e-05 Final line search alpha, max atom move = 1 4.80016e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38819 | 0.38819 | 0.38819 | 0.0 | 87.31 Neigh | 0.0054641 | 0.0054641 | 0.0054641 | 0.0 | 1.23 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 2.62 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.11 Other | | 0.03877 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1638927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638927 -329.59059 -329.59059 -64.116107 -12.500499 -5.4960201 -174.3518 -329.59059 0 1639000 -329.59079 -329.59079 -1.9151869 -2.7745058 -2.449172 -0.52188289 -329.59079 0 1639100 -329.59079 -329.59079 1.0913139 1.1970473 0.73446939 1.3424252 -329.59079 0 1639200 -329.59079 -329.59079 -0.31108155 0.21803369 -0.35873126 -0.79254709 -329.59079 0 1639300 -329.59079 -329.59079 0.02448864 0.10906599 0.16221022 -0.19781029 -329.59079 0 1639400 -329.59079 -329.59079 0.011886429 0.0013909246 0.0095830103 0.024685353 -329.59079 0 1639455 -329.59079 -329.59079 -0.0011699578 -0.0013612138 -0.00095041539 -0.0011982442 -329.59079 0 Loop time of 0.483004 on 1 procs for 528 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.59059068 -329.590786725 -329.590786725 Force two-norm initial, final = 0.224873 2.99748e-06 Force max component initial, final = 0.216662 1.69145e-06 Final line search alpha, max atom move = 1 1.69145e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39896 | 0.39896 | 0.39896 | 0.0 | 82.60 Neigh | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.86 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 3.18 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.13 Other | | 0.04926 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1639455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639455 -329.61469 -329.61469 -112.22298 2.5890083 -11.29788 -327.96007 -329.61469 0 1639500 -329.61535 -329.61535 -14.242309 -15.217161 1.8349096 -29.344674 -329.61535 0 1639600 -329.61537 -329.61537 -2.0628694 -2.7898605 -0.77234944 -2.6263983 -329.61537 0 1639700 -329.61537 -329.61537 -0.30413087 -0.015702185 -0.69418777 -0.20250264 -329.61537 0 1639800 -329.61537 -329.61537 0.25749704 0.096638728 0.36738403 0.30846837 -329.61537 0 1639900 -329.61537 -329.61537 -0.00044817342 -0.00049113712 -0.00041556479 -0.00043781834 -329.61537 0 1640000 -329.61537 -329.61537 -2.2392236e-06 1.7520843e-07 -6.2673572e-06 -6.2552194e-07 -329.61537 0 1640091 -329.61537 -329.61537 1.3803183e-07 2.594579e-07 2.4248816e-07 -8.7850553e-08 -329.61537 0 Loop time of 0.752294 on 1 procs for 636 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 = -329.614689932 -329.615365646 -329.615365646 Force two-norm initial, final = 0.421453 5.6992e-10 Force max component initial, final = 0.407522 3.2236e-10 Final line search alpha, max atom move = 1 3.2236e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63829 | 0.63829 | 0.63829 | 0.0 | 84.85 Neigh | 0.026158 | 0.026158 | 0.026158 | 0.0 | 3.48 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 2.45 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.10 Other | | 0.06851 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640091 -329.64958 -329.64958 -153.21178 31.825924 -18.6567 -472.80455 -329.64958 0 1640100 -329.65072 -329.65072 -29.805354 -31.955372 -59.06829 1.6075998 -329.65072 0 1640200 -329.65099 -329.65099 -4.0636092 -3.4295737 -1.651121 -7.1101328 -329.65099 0 1640300 -329.651 -329.651 1.3923081 1.9281362 2.2680355 -0.019247502 -329.651 0 1640400 -329.651 -329.651 -0.94387629 -1.5851168 -0.43791546 -0.80859661 -329.651 0 1640500 -329.651 -329.651 -0.34664618 -0.27815214 -0.42752363 -0.33426278 -329.651 0 1640600 -329.651 -329.651 -0.003039811 -0.0041113052 -0.028874964 0.023866837 -329.651 0 1640700 -329.651 -329.651 0.0033481339 0.0026731729 -0.00083231491 0.0082035437 -329.651 0 1640800 -329.651 -329.651 -0.0035978712 -0.0049562561 -0.0024322576 -0.0034051 -329.651 0 1640900 -329.651 -329.651 -1.1155116e-07 1.5165936e-09 -3.3145665e-07 -4.7134169e-09 -329.651 0 1640925 -329.651 -329.651 2.0756364e-07 -8.9962695e-06 5.4426293e-06 4.1763311e-06 -329.651 0 Loop time of 0.764104 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.649579062 -329.65100167 -329.65100167 Force two-norm initial, final = 0.608754 1.41048e-08 Force max component initial, final = 0.587442 1.11752e-08 Final line search alpha, max atom move = 1 1.11752e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62776 | 0.62776 | 0.62776 | 0.0 | 82.16 Neigh | 0.033718 | 0.033718 | 0.033718 | 0.0 | 4.41 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 3.20 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.13 Other | | 0.07705 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640925 -329.69468 -329.69468 -197.56154 50.496398 -25.943455 -617.23756 -329.69468 0 1641000 -329.69713 -329.69713 4.0773655 10.748114 -0.90264153 2.3866243 -329.69713 0 1641100 -329.69715 -329.69715 -0.16493754 -0.10817118 -0.1926533 -0.19398814 -329.69715 0 1641200 -329.69715 -329.69715 -0.037852209 0.047644174 -0.1039252 -0.057275597 -329.69715 0 1641300 -329.69715 -329.69715 0.00052201879 0.014288282 -0.01174074 -0.00098148554 -329.69715 0 1641400 -329.69715 -329.69715 -0.00034495305 -0.00011352342 -0.00075547969 -0.00016585603 -329.69715 0 1641500 -329.69715 -329.69715 9.7571376e-07 6.8296695e-07 1.1361069e-06 1.1080674e-06 -329.69715 0 1641600 -329.69715 -329.69715 1.5799088e-08 5.4246554e-12 1.954262e-08 2.784922e-08 -329.69715 0 1641658 -329.69715 -329.69715 -3.6017486e-09 9.9366167e-10 -3.0821093e-10 -1.1490697e-08 -329.69715 0 Loop time of 0.660928 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.694684778 -329.69715252 -329.69715252 Force two-norm initial, final = 0.795282 1.6413e-11 Force max component initial, final = 0.766782 1.42756e-11 Final line search alpha, max atom move = 1 1.42756e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54105 | 0.54105 | 0.54105 | 0.0 | 81.86 Neigh | 0.032079 | 0.032079 | 0.032079 | 0.0 | 4.85 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 3.22 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.14 Other | | 0.06548 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641658 -329.74992 -329.74992 -248.37424 50.245061 -31.781988 -763.58579 -329.74992 0 1641700 -329.75363 -329.75363 -11.915878 -12.229886 -12.109663 -11.408083 -329.75363 0 1641800 -329.75376 -329.75376 -5.7173221 -15.724654 -1.5438381 0.11652615 -329.75376 0 1641900 -329.75377 -329.75377 0.53491284 0.63121827 1.432642 -0.45912172 -329.75377 0 1642000 -329.75377 -329.75377 0.16631072 0.42372878 0.0068095574 0.068393806 -329.75377 0 1642100 -329.75377 -329.75377 0.1524034 0.1960134 0.10395601 0.15724079 -329.75377 0 1642200 -329.75377 -329.75377 0.017062643 0.11552112 -0.044731603 -0.019601589 -329.75377 0 1642300 -329.75377 -329.75377 0.01023042 0.012104199 0.0089327092 0.0096543504 -329.75377 0 1642400 -329.75377 -329.75377 -0.00049757351 0.00012697723 -0.00093756156 -0.0006821362 -329.75377 0 1642435 -329.75377 -329.75377 1.1422467e-05 3.7491363e-05 -1.4973517e-05 1.1749555e-05 -329.75377 0 Loop time of 0.758442 on 1 procs for 777 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.749920034 -329.753768356 -329.753768356 Force two-norm initial, final = 0.982275 3.94035e-07 Force max component initial, final = 0.948408 1.20087e-07 Final line search alpha, max atom move = 1 1.20087e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 82.85 Neigh | 0.034902 | 0.034902 | 0.034902 | 0.0 | 4.60 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 3.01 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.07127 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 78 Dangerous builds = 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 : 1642435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642435 -329.81567 -329.81567 -302.93153 34.113546 -35.737307 -907.17082 -329.81567 0 1642500 -329.82114 -329.82114 2.0414128 5.50077 4.4901223 -3.8666539 -329.82114 0 1642600 -329.82121 -329.82121 -0.66325172 -0.20581939 -0.3409456 -1.4429902 -329.82121 0 1642700 -329.82122 -329.82122 -0.1877198 0.67958709 -1.0134812 -0.22926531 -329.82122 0 1642800 -329.82122 -329.82122 0.31861492 0.228126 0.39885154 0.32886723 -329.82122 0 1642900 -329.82122 -329.82122 0.0073672803 0.12476052 -0.042811593 -0.059847083 -329.82122 0 1643000 -329.82122 -329.82122 -0.022219694 -0.023236379 -0.0073753427 -0.036047361 -329.82122 0 1643100 -329.82122 -329.82122 -0.00020995852 -0.00032681843 0.0043258816 -0.0046289388 -329.82122 0 1643200 -329.82122 -329.82122 7.6901446e-08 -2.7836572e-06 2.8118753e-06 2.0248621e-07 -329.82122 0 1643241 -329.82122 -329.82122 5.3768863e-08 -9.8486912e-08 1.7807885e-07 8.171465e-08 -329.82122 0 Loop time of 0.900642 on 1 procs for 806 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 = -329.815665854 -329.821215946 -329.821215946 Force two-norm initial, final = 1.16487 2.88581e-10 Force max component initial, final = 1.12648 2.2107e-10 Final line search alpha, max atom move = 1 2.2107e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76182 | 0.76182 | 0.76182 | 0.0 | 84.59 Neigh | 0.040188 | 0.040188 | 0.040188 | 0.0 | 4.46 Comm | 0.024303 | 0.024303 | 0.024303 | 0.0 | 2.70 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.07324 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643241 -329.89246 -329.89246 -355.56831 7.059787 -38.044578 -1035.7202 -329.89246 0 1643300 -329.89978 -329.89978 -1.4227938 -7.7202358 -4.6487316 8.100586 -329.89978 0 1643400 -329.89991 -329.89991 -0.19893468 -2.8437987 -1.3420477 3.5890423 -329.89991 0 1643500 -329.89991 -329.89991 -1.6049195 -2.2997167 -1.1652264 -1.3498153 -329.89991 0 1643600 -329.89991 -329.89991 0.0051441625 0.0012770875 0.010586055 0.0035693447 -329.89991 0 1643700 -329.89991 -329.89991 0.037989037 0.016326513 0.055709439 0.041931159 -329.89991 0 1643800 -329.89991 -329.89991 -1.2882481e-05 -1.3073224e-05 -5.5791829e-05 3.021761e-05 -329.89991 0 1643900 -329.89991 -329.89991 -3.6292091e-06 -3.0172446e-06 -4.4657405e-06 -3.4046423e-06 -329.89991 0 1644000 -329.89991 -329.89991 1.6543686e-07 1.6405265e-07 2.3401284e-07 9.8245091e-08 -329.89991 0 1644043 -329.89991 -329.89991 1.0167117e-08 2.4720436e-09 1.7324999e-08 1.0704309e-08 -329.89991 0 Loop time of 0.863718 on 1 procs for 802 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.892464941 -329.899908601 -329.899908601 Force two-norm initial, final = 1.32912 2.74246e-11 Force max component initial, final = 1.28572 2.15e-11 Final line search alpha, max atom move = 1 2.15e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69247 | 0.69247 | 0.69247 | 0.0 | 80.17 Neigh | 0.045757 | 0.045757 | 0.045757 | 0.0 | 5.30 Comm | 0.033004 | 0.033004 | 0.033004 | 0.0 | 3.82 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.09142 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644043 -329.98028 -329.98028 -396.54759 -21.911953 -36.609578 -1131.1212 -329.98028 0 1644100 -329.98933 -329.98933 -34.416119 -78.806908 10.73041 -35.171859 -329.98933 0 1644200 -329.98952 -329.98952 -0.81140375 -0.2243363 -2.6033952 0.39352024 -329.98952 0 1644300 -329.98952 -329.98952 0.82435764 1.173023 -0.65073823 1.9507881 -329.98952 0 1644400 -329.98952 -329.98952 -0.013975546 -0.045615219 -0.044810256 0.048498839 -329.98952 0 1644500 -329.98952 -329.98952 0.02266405 0.030191495 0.021501596 0.016299057 -329.98952 0 1644600 -329.98952 -329.98952 -1.465482e-05 -4.1317459e-06 0.00022620796 -0.00026604067 -329.98952 0 1644700 -329.98952 -329.98952 -5.1999225e-07 4.8006126e-06 -1.1200585e-05 4.839996e-06 -329.98952 0 1644800 -329.98952 -329.98952 -1.0245041e-07 8.5770452e-08 -1.5280265e-07 -2.4031904e-07 -329.98952 0 1644900 -329.98952 -329.98952 2.1909565e-10 1.1067149e-09 -2.0793842e-09 1.6299563e-09 -329.98952 0 1644915 -329.98952 -329.98952 -7.0650663e-09 -1.8599246e-08 -1.8308372e-09 -7.651152e-10 -329.98952 0 Loop time of 0.899604 on 1 procs for 872 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.980278931 -329.989518034 -329.989518034 Force two-norm initial, final = 1.45284 2.35591e-11 Force max component initial, final = 1.40368 2.30683e-11 Final line search alpha, max atom move = 1 2.30683e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75779 | 0.75779 | 0.75779 | 0.0 | 84.24 Neigh | 0.036332 | 0.036332 | 0.036332 | 0.0 | 4.04 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.82 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.11 Other | | 0.07889 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644915 -330.07737 -330.07737 -417.78867 -45.648081 -26.934652 -1180.7833 -330.07737 0 1645000 -330.08791 -330.08791 16.591541 17.233387 33.375491 -0.83425443 -330.08791 0 1645100 -330.08798 -330.08798 0.034708545 -1.4814123 0.97074402 0.61479387 -330.08798 0 1645200 -330.08798 -330.08798 -1.5197417 -1.3368776 -0.60389364 -2.6184539 -330.08798 0 1645300 -330.08798 -330.08798 -3.5799221 -4.0743389 -2.4922996 -4.1731279 -330.08798 0 1645400 -330.08799 -330.08799 -0.15997417 -0.048291756 -0.062180391 -0.36945035 -330.08799 0 1645500 -330.08799 -330.08799 0.026437341 0.029125492 0.015968768 0.034217765 -330.08799 0 1645600 -330.08799 -330.08799 -0.020629423 -0.021472998 -0.016144131 -0.024271139 -330.08799 0 1645606 -330.08799 -330.08799 -0.015927154 -0.014322362 -0.017785822 -0.015673278 -330.08799 0 Loop time of 0.649929 on 1 procs for 691 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 = -330.077373974 -330.087985076 -330.087985076 Force two-norm initial, final = 1.51935 3.49654e-05 Force max component initial, final = 1.46476 2.20551e-05 Final line search alpha, max atom move = 1 2.20551e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51589 | 0.51589 | 0.51589 | 0.0 | 79.38 Neigh | 0.049726 | 0.049726 | 0.049726 | 0.0 | 7.65 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 3.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.15 Other | | 0.06173 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645606 -330.17975 -330.17975 -419.07993 -68.277204 -6.4055923 -1182.557 -330.17975 0 1645700 -330.19094 -330.19094 24.737855 -6.7882801 14.857259 66.144587 -330.19094 0 1645800 -330.19108 -330.19108 0.67219151 -1.6208964 0.6523783 2.9850927 -330.19108 0 1645900 -330.19108 -330.19108 -0.051998107 0.079631636 -0.40007882 0.16445286 -330.19108 0 1646000 -330.19108 -330.19108 0.032528967 0.042743968 0.091401522 -0.03655859 -330.19108 0 1646100 -330.19108 -330.19108 7.0812144e-05 0.037261449 -0.0072223017 -0.029826711 -330.19108 0 1646198 -330.19108 -330.19108 -0.0023534034 -0.001545458 -0.0030124839 -0.0025022683 -330.19108 0 Loop time of 0.563083 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.179750171 -330.19108107 -330.19108107 Force two-norm initial, final = 1.52519 5.22648e-06 Force max component initial, final = 1.46642 3.73418e-06 Final line search alpha, max atom move = 1 3.73418e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43588 | 0.43588 | 0.43588 | 0.0 | 77.41 Neigh | 0.053848 | 0.053848 | 0.053848 | 0.0 | 9.56 Comm | 0.019202 | 0.019202 | 0.019202 | 0.0 | 3.41 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.12 Other | | 0.05335 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 120 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646198 -330.28138 -330.28138 -400.76643 -96.354732 25.316993 -1131.2615 -330.28138 0 1646200 -330.28219 -330.28219 -94.799275 -157.28246 -166.24499 39.129626 -330.28219 0 1646300 -330.29249 -330.29249 -10.066595 -36.55289 -19.444331 25.797438 -330.29249 0 1646400 -330.29253 -330.29253 -0.0060442112 -0.6548401 -0.17695388 0.81366135 -330.29253 0 1646500 -330.29253 -330.29253 0.51205527 0.66173707 0.55296629 0.32146246 -330.29253 0 1646549 -330.29253 -330.29253 -0.0030537761 -0.0074199042 0.0030452134 -0.0047866376 -330.29253 0 Loop time of 0.362244 on 1 procs for 351 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281377407 -330.29252899 -330.29252899 Force two-norm initial, final = 1.46433 2.74657e-05 Force max component initial, final = 1.4023 9.1927e-06 Final line search alpha, max atom move = 1 9.1927e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26757 | 0.26757 | 0.26757 | 0.0 | 73.87 Neigh | 0.047575 | 0.047575 | 0.047575 | 0.0 | 13.13 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 3.61 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.12 Other | | 0.03351 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646549 -330.37462 -330.37462 -359.95652 -132.50099 64.607908 -1011.9765 -330.37462 0 1646600 -330.38418 -330.38418 51.354113 67.268905 82.946714 3.8467196 -330.38418 0 1646700 -330.38439 -330.38439 -5.2394929 -1.7829626 -0.76665583 -13.16886 -330.38439 0 1646800 -330.38439 -330.38439 0.3194004 1.5741753 -1.3595393 0.74356512 -330.38439 0 1646900 -330.38439 -330.38439 -0.19763729 -0.20077375 -0.3858188 -0.0063193019 -330.38439 0 1647000 -330.38439 -330.38439 -0.31022498 -0.41888067 0.22667741 -0.73847168 -330.38439 0 1647100 -330.3844 -330.3844 -0.04320861 -0.044182263 -0.012600916 -0.07284265 -330.3844 0 1647200 -330.3844 -330.3844 -0.2483756 -0.15811199 -0.28732257 -0.29969223 -330.3844 0 1647300 -330.3844 -330.3844 -0.0001160279 -0.0086630042 0.0097414763 -0.0014265558 -330.3844 0 1647400 -330.3844 -330.3844 -7.8413725e-05 -0.00062877961 -0.0003752696 0.00076880804 -330.3844 0 1647405 -330.3844 -330.3844 3.9789443e-06 -6.4934592e-05 -4.6625749e-05 0.00012349717 -330.3844 0 Loop time of 0.789636 on 1 procs for 856 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 = -330.374623462 -330.384395033 -330.384395033 Force two-norm initial, final = 1.31992 2.86691e-07 Force max component initial, final = 1.25403 1.53081e-07 Final line search alpha, max atom move = 1 1.53081e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63699 | 0.63699 | 0.63699 | 0.0 | 80.67 Neigh | 0.048206 | 0.048206 | 0.048206 | 0.0 | 6.10 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 3.27 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.12 Other | | 0.07748 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647405 -330.45112 -330.45112 -286.87523 -167.37995 106.30233 -799.54807 -330.45112 0 1647500 -330.45799 -330.45799 -5.5377638 -23.045911 34.606453 -28.173834 -330.45799 0 1647600 -330.45807 -330.45807 -0.47108567 -4.9992033 5.2461247 -1.6601784 -330.45807 0 1647700 -330.45807 -330.45807 -0.24127709 -0.1494863 -0.18647938 -0.38786557 -330.45807 0 1647800 -330.45807 -330.45807 -0.019878157 0.023355803 -0.027072645 -0.055917627 -330.45807 0 1647900 -330.45807 -330.45807 -0.038074957 -0.11788298 0.091514462 -0.087856347 -330.45807 0 1648000 -330.45807 -330.45807 -0.011318491 0.0019943201 -0.031292477 -0.0046573166 -330.45807 0 1648100 -330.45807 -330.45807 -0.0033417337 0.0023906398 -0.010589012 -0.0018268287 -330.45807 0 1648159 -330.45807 -330.45807 0.00074012683 -0.018967039 0.0092236319 0.011963788 -330.45807 0 Loop time of 0.706881 on 1 procs for 754 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.451119921 -330.458073745 -330.458073745 Force two-norm initial, final = 1.06333 3.02404e-05 Force max component initial, final = 0.990495 2.34895e-05 Final line search alpha, max atom move = 1 2.34895e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56061 | 0.56061 | 0.56061 | 0.0 | 79.31 Neigh | 0.052506 | 0.052506 | 0.052506 | 0.0 | 7.43 Comm | 0.023433 | 0.023433 | 0.023433 | 0.0 | 3.32 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.13 Other | | 0.06929 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648159 -330.50358 -330.50358 -170.79148 -177.93542 147.35791 -481.79693 -330.50358 0 1648200 -330.50646 -330.50646 -5.840719 -7.8112843 28.752203 -38.463076 -330.50646 0 1648300 -330.50661 -330.50661 5.1135141 3.2193244 3.6266576 8.4945604 -330.50661 0 1648400 -330.50662 -330.50662 0.33846597 0.87115137 -1.4455755 1.589822 -330.50662 0 1648500 -330.50662 -330.50662 -0.89045742 -0.918639 0.059255349 -1.8119886 -330.50662 0 1648600 -330.50662 -330.50662 -0.039199647 0.24665761 -0.43003131 0.06577476 -330.50662 0 1648700 -330.50662 -330.50662 -0.016825722 0.022073268 -0.062568196 -0.0099822379 -330.50662 0 1648755 -330.50662 -330.50662 0.0026091451 0.0021221028 -0.00034833627 0.0060536688 -330.50662 0 Loop time of 0.564568 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.50358416 -330.506624343 -330.506624343 Force two-norm initial, final = 0.68778 9.34619e-06 Force max component initial, final = 0.596711 7.49904e-06 Final line search alpha, max atom move = 1 7.49904e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43289 | 0.43289 | 0.43289 | 0.0 | 76.68 Neigh | 0.058717 | 0.058717 | 0.058717 | 0.0 | 10.40 Comm | 0.01956 | 0.01956 | 0.01956 | 0.0 | 3.46 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.0526 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648755 -330.52857 -330.52857 -53.114631 -175.46783 182.13507 -166.01114 -330.52857 0 1648800 -330.52903 -330.52903 26.634876 28.469615 25.144774 26.290239 -330.52903 0 1648900 -330.52905 -330.52905 -2.3155174 -2.1947525 -1.2532594 -3.4985403 -330.52905 0 1649000 -330.52905 -330.52905 0.0019249047 0.063289836 -0.00510092 -0.052414202 -330.52905 0 1649100 -330.52905 -330.52905 0.038576059 0.085121254 -0.05317229 0.083779213 -330.52905 0 1649200 -330.52905 -330.52905 0.011466956 0.0083970385 -0.0042776005 0.030281431 -330.52905 0 1649232 -330.52905 -330.52905 0.00063498708 0.0011139831 0.00035210722 0.00043887095 -330.52905 0 Loop time of 0.440982 on 1 procs for 477 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 = -330.528569522 -330.529049633 -330.529049633 Force two-norm initial, final = 0.381254 1.00574e-05 Force max component initial, final = 0.225539 2.70747e-06 Final line search alpha, max atom move = 1 2.70747e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36169 | 0.36169 | 0.36169 | 0.0 | 82.02 Neigh | 0.02247 | 0.02247 | 0.02247 | 0.0 | 5.10 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 3.13 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.04238 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 54 Dangerous builds = 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 : 1649232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649232 -330.52857 -330.52857 16.123213 -198.0153 209.91554 36.469402 -330.52857 0 1649300 -330.52868 -330.52868 0.39602238 0.39867315 0.3268419 0.46255211 -330.52868 0 1649400 -330.52868 -330.52868 0.31419271 0.58839171 -0.075558026 0.42974444 -330.52868 0 1649500 -330.52868 -330.52868 0.21211481 0.21778032 0.3355594 0.083004706 -330.52868 0 1649600 -330.52868 -330.52868 0.82741855 2.0038837 0.53295126 -0.054579283 -330.52868 0 1649700 -330.52868 -330.52868 0.0090779537 0.023711692 -0.13258239 0.13610456 -330.52868 0 1649800 -330.52868 -330.52868 3.6720571e-05 -0.00014277305 -0.0003811756 0.00063411037 -330.52868 0 1649900 -330.52868 -330.52868 4.7934956e-05 -0.00016261547 9.9377608e-05 0.00020704273 -330.52868 0 1650000 -330.52868 -330.52868 -8.3537311e-08 -6.5602953e-08 -5.7221186e-08 -1.277878e-07 -330.52868 0 1650070 -330.52868 -330.52868 -1.5499723e-08 -1.7528959e-08 -1.4510226e-08 -1.4459986e-08 -330.52868 0 Loop time of 0.705626 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528565353 -330.528682928 -330.528682928 Force two-norm initial, final = 0.361054 3.87345e-11 Force max component initial, final = 0.259926 2.17115e-11 Final line search alpha, max atom move = 1 2.17115e-11 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60464 | 0.60464 | 0.60464 | 0.0 | 85.69 Neigh | 0.0058935 | 0.0058935 | 0.0058935 | 0.0 | 0.84 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 3.04 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.13 Other | | 0.07257 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1650070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650070 -330.50881 -330.50881 92.486199 -211.08938 242.13449 246.41348 -330.50881 0 1650100 -330.50948 -330.50948 -1.6481487 -4.1572752 -7.9804801 7.1933092 -330.50948 0 1650200 -330.50951 -330.50951 0.028388035 -1.2981799 0.75816729 0.62517668 -330.50951 0 1650300 -330.50951 -330.50951 0.1766882 0.15368919 0.49334795 -0.11697252 -330.50951 0 1650400 -330.50951 -330.50951 -0.010295015 -0.051596316 0.05590685 -0.035195577 -330.50951 0 1650500 -330.50951 -330.50951 -0.0036140472 -0.0045932303 -0.003973792 -0.0022751193 -330.50951 0 1650600 -330.50951 -330.50951 -0.00022903083 -0.0013847315 0.00040556578 0.00029207321 -330.50951 0 1650700 -330.50951 -330.50951 -4.1682936e-05 -0.00062100775 0.00028969032 0.00020626862 -330.50951 0 1650775 -330.50951 -330.50951 1.4665794e-08 -2.3464158e-06 3.1375864e-07 2.0766545e-06 -330.50951 0 Loop time of 0.618768 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508806075 -330.509510216 -330.509510216 Force two-norm initial, final = 0.510521 3.23624e-08 Force max component initial, final = 0.305123 9.15938e-09 Final line search alpha, max atom move = 1 9.15938e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51697 | 0.51697 | 0.51697 | 0.0 | 83.55 Neigh | 0.019298 | 0.019298 | 0.019298 | 0.0 | 3.12 Comm | 0.019377 | 0.019377 | 0.019377 | 0.0 | 3.13 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.13 Other | | 0.0622 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1650775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650775 -330.52978 -330.52978 -76.768006 -14.371365 -1.6080267 -214.32463 -330.52978 0 1650800 -330.5303 -330.5303 0.01501247 -10.770955 19.324783 -8.5087902 -330.5303 0 1650900 -330.53035 -330.53035 -0.52703689 4.9971868 -4.791041 -1.7872565 -330.53035 0 1651000 -330.53035 -330.53035 0.16669395 -0.0059342658 0.53402697 -0.028010839 -330.53035 0 1651100 -330.53035 -330.53035 0.13258225 0.22915287 0.064865012 0.10372887 -330.53035 0 1651200 -330.53035 -330.53035 0.051063963 0.090089741 0.042658673 0.020443476 -330.53035 0 1651300 -330.53035 -330.53035 -0.0012502184 -0.0012955561 0.00044800149 -0.0029031006 -330.53035 0 1651400 -330.53035 -330.53035 -2.3228354e-06 -5.4204556e-06 -1.1468127e-05 9.9200765e-06 -330.53035 0 1651459 -330.53035 -330.53035 -1.276513e-07 -1.4454294e-06 2.0145072e-06 -9.5203175e-07 -330.53035 0 Loop time of 0.61427 on 1 procs for 684 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529779886 -330.530351193 -330.530351193 Force two-norm initial, final = 0.278736 5.88459e-09 Force max component initial, final = 0.265407 2.49429e-09 Final line search alpha, max atom move = 1 2.49429e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50072 | 0.50072 | 0.50072 | 0.0 | 81.51 Neigh | 0.032353 | 0.032353 | 0.032353 | 0.0 | 5.27 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 3.22 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.06052 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651459 -330.50037 -330.50037 97.568697 -225.45267 238.65375 279.50501 -330.50037 0 1651500 -330.50123 -330.50123 -6.500895 -10.597639 10.441876 -19.346922 -330.50123 0 1651600 -330.50127 -330.50127 -0.1748154 -1.1166948 -0.15776446 0.75001307 -330.50127 0 1651700 -330.50127 -330.50127 -0.12441734 -0.31553289 -0.034835316 -0.022883807 -330.50127 0 1651800 -330.50127 -330.50127 -0.11193713 -0.027582154 -0.175728 -0.13250123 -330.50127 0 1651900 -330.50127 -330.50127 -0.001309019 -0.00077997813 -0.0015739769 -0.0015731018 -330.50127 0 1651922 -330.50127 -330.50127 -0.0012301417 -0.0078728621 0.0044511724 -0.00026873535 -330.50127 0 Loop time of 0.43997 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 = -330.500369842 -330.501267581 -330.501267581 Force two-norm initial, final = 0.545142 1.12332e-05 Force max component initial, final = 0.346098 9.75263e-06 Final line search alpha, max atom move = 1 9.75263e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35777 | 0.35777 | 0.35777 | 0.0 | 81.32 Neigh | 0.023377 | 0.023377 | 0.023377 | 0.0 | 5.31 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 3.22 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.13 Other | | 0.044 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651922 -330.46322 -330.46322 123.31315 -211.32385 228.13624 353.12705 -330.46322 0 1652000 -330.46449 -330.46449 2.539233 2.8658257 5.7364451 -0.98457182 -330.46449 0 1652100 -330.46449 -330.46449 0.28710684 1.1367151 -0.17807763 -0.097316987 -330.46449 0 1652200 -330.46449 -330.46449 -0.0075209154 -0.01461481 -0.021078899 0.013130963 -330.46449 0 1652300 -330.46449 -330.46449 -8.0973772e-05 0.00058531796 -0.00017035176 -0.00065788752 -330.46449 0 1652400 -330.46449 -330.46449 -1.6731985e-05 -0.00058570718 0.00039768631 0.00013782492 -330.46449 0 1652500 -330.46449 -330.46449 -1.290176e-07 2.9018257e-06 1.0522463e-06 -4.3411249e-06 -330.46449 0 1652600 -330.46449 -330.46449 -1.1590094e-07 -6.6609434e-08 -6.1918744e-08 -2.1917465e-07 -330.46449 0 1652641 -330.46449 -330.46449 -6.8762292e-09 1.284427e-08 -2.713628e-09 -3.0759329e-08 -330.46449 0 Loop time of 0.70815 on 1 procs for 719 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 = -330.463216674 -330.464489666 -330.464489666 Force two-norm initial, final = 0.598705 4.15836e-11 Force max component initial, final = 0.437292 3.80857e-11 Final line search alpha, max atom move = 1 3.80857e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59776 | 0.59776 | 0.59776 | 0.0 | 84.41 Neigh | 0.02402 | 0.02402 | 0.02402 | 0.0 | 3.39 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.12 Other | | 0.06511 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 1652641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652641 -330.42432 -330.42432 125.91431 -177.35782 198.49739 356.60335 -330.42432 0 1652700 -330.42555 -330.42555 -15.426301 10.849495 -10.361064 -46.767332 -330.42555 0 1652800 -330.42556 -330.42556 -0.17091106 -0.25030945 -0.044863811 -0.21755991 -330.42556 0 1652900 -330.42556 -330.42556 -0.49383925 -0.47331997 -0.49669406 -0.5115037 -330.42556 0 1653000 -330.42556 -330.42556 0.039355798 -0.51458395 0.66836507 -0.035713729 -330.42556 0 1653100 -330.42556 -330.42556 0.019962575 0.021028723 0.01874798 0.020111023 -330.42556 0 1653138 -330.42556 -330.42556 -0.00084288849 0.0018422745 -0.0064105579 0.0020396179 -330.42556 0 Loop time of 0.573185 on 1 procs for 497 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424324688 -330.4255618 -330.4255618 Force two-norm initial, final = 0.568306 9.27188e-06 Force max component initial, final = 0.441636 7.93882e-06 Final line search alpha, max atom move = 1 7.93882e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47028 | 0.47028 | 0.47028 | 0.0 | 82.05 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 4.00 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 3.93 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.05678 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 52 Dangerous builds = 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 : 1653138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653138 -330.38831 -330.38831 119.13895 -116.41317 159.39854 314.43149 -330.38831 0 1653200 -330.38925 -330.38925 2.548983 0.15667452 1.8692313 5.6210431 -330.38925 0 1653300 -330.38926 -330.38926 1.3499171 1.704819 1.0461297 1.2988025 -330.38926 0 1653400 -330.38926 -330.38926 0.061978507 0.13014145 0.017297716 0.038496353 -330.38926 0 1653500 -330.38926 -330.38926 -0.010585875 -0.012599812 -0.011910366 -0.0072474481 -330.38926 0 1653600 -330.38926 -330.38926 3.1843436e-08 2.204283e-06 -2.901096e-06 7.9234332e-07 -330.38926 0 1653605 -330.38926 -330.38926 -2.0286305e-07 3.809338e-06 -3.7975525e-06 -6.2037467e-07 -330.38926 0 Loop time of 0.544391 on 1 procs for 467 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388313582 -330.389263172 -330.389263172 Force two-norm initial, final = 0.476065 7.17912e-09 Force max component initial, final = 0.389443 4.71928e-09 Final line search alpha, max atom move = 1 4.71928e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43968 | 0.43968 | 0.43968 | 0.0 | 80.77 Neigh | 0.037401 | 0.037401 | 0.037401 | 0.0 | 6.87 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 2.51 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.05302 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 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 : 1653605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653605 -330.35904 -330.35904 106.99002 -37.288735 115.70979 242.54902 -330.35904 0 1653700 -330.35962 -330.35962 -5.9327155 -2.33306 -13.220621 -2.244465 -330.35962 0 1653800 -330.35962 -330.35962 0.13124257 0.24738035 0.1888302 -0.042482855 -330.35962 0 1653900 -330.35962 -330.35962 0.040526672 0.029023276 0.029228292 0.063328447 -330.35962 0 1654000 -330.35962 -330.35962 0.01681327 0.019178603 0.013298509 0.017962697 -330.35962 0 1654100 -330.35962 -330.35962 1.209925e-05 -7.407776e-05 9.3927301e-05 1.644821e-05 -330.35962 0 1654200 -330.35962 -330.35962 9.5197805e-08 3.4643988e-07 -3.7914933e-07 3.1830286e-07 -330.35962 0 1654300 -330.35962 -330.35962 -7.1070908e-09 -5.248778e-08 4.8153997e-08 -1.698749e-08 -330.35962 0 1654350 -330.35962 -330.35962 -2.480145e-09 -3.8060788e-09 -1.9272739e-09 -1.7070822e-09 -330.35962 0 Loop time of 0.860161 on 1 procs for 745 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359043984 -330.35962384 -330.35962384 Force two-norm initial, final = 0.349901 8.61044e-12 Force max component initial, final = 0.300438 4.71517e-12 Final line search alpha, max atom move = 1 4.71517e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72486 | 0.72486 | 0.72486 | 0.0 | 84.27 Neigh | 0.027175 | 0.027175 | 0.027175 | 0.0 | 3.16 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.41 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.08638 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 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 : 1654350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654350 -330.3394 -330.3394 76.026653 16.300332 67.076938 144.70269 -330.3394 0 1654400 -330.33963 -330.33963 -1.1535304 -2.0510754 -1.8829192 0.47340351 -330.33963 0 1654500 -330.33963 -330.33963 -0.66256445 -0.56407398 -0.42456427 -0.9990551 -330.33963 0 1654600 -330.33963 -330.33963 0.26704968 0.2648383 0.1392375 0.39707323 -330.33963 0 1654617 -330.33963 -330.33963 -0.013562952 0.0098528875 -0.049615823 -0.00092591968 -330.33963 0 Loop time of 0.280275 on 1 procs for 267 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 = -330.339397516 -330.339632048 -330.339632048 Force two-norm initial, final = 0.208263 9.57516e-05 Force max component initial, final = 0.179254 6.14669e-05 Final line search alpha, max atom move = 1 6.14669e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23579 | 0.23579 | 0.23579 | 0.0 | 84.13 Neigh | 0.012908 | 0.012908 | 0.012908 | 0.0 | 4.61 Comm | 0.0076625 | 0.0076625 | 0.0076625 | 0.0 | 2.73 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.13 Other | | 0.02349 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 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 : 1654617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654617 -330.33078 -330.33078 15.712075 9.6483062 13.038278 24.449642 -330.33078 0 1654700 -330.33081 -330.33081 0.025129078 -0.55621246 0.0040115463 0.62758814 -330.33081 0 1654800 -330.33081 -330.33081 0.051045981 0.26707919 0.19851236 -0.31245361 -330.33081 0 1654900 -330.33081 -330.33081 -0.021566357 -0.23760995 0.13483048 0.038080401 -330.33081 0 1655000 -330.33081 -330.33081 0.13406421 0.11828318 0.16313743 0.12077201 -330.33081 0 1655018 -330.33081 -330.33081 0.0025029137 0.0020570724 0.002130473 0.0033211957 -330.33081 0 Loop time of 0.361668 on 1 procs for 401 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330782898 -330.330810827 -330.330810827 Force two-norm initial, final = 0.0427243 1.67516e-05 Force max component initial, final = 0.0302895 4.11451e-06 Final line search alpha, max atom move = 1 4.11451e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30559 | 0.30559 | 0.30559 | 0.0 | 84.50 Neigh | 0.0074847 | 0.0074847 | 0.0074847 | 0.0 | 2.07 Comm | 0.011107 | 0.011107 | 0.011107 | 0.0 | 3.07 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.13 Other | | 0.03693 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1655018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655018 -330.33348 -330.33348 -57.567514 -27.597433 -42.363171 -102.74194 -330.33348 0 1655100 -330.33355 -330.33355 -0.66986896 4.7440755 -4.1728069 -2.5808755 -330.33355 0 1655200 -330.33355 -330.33355 0.093260648 -0.59620847 0.59569833 0.28029208 -330.33355 0 1655300 -330.33355 -330.33355 0.011848159 -0.00030416128 0.024564338 0.0112843 -330.33355 0 1655400 -330.33355 -330.33355 0.00014404354 6.2233013e-05 8.064883e-05 0.00028924878 -330.33355 0 1655500 -330.33355 -330.33355 3.1297938e-08 4.2305063e-08 2.9678699e-08 2.1910051e-08 -330.33355 0 1655545 -330.33355 -330.33355 4.3710849e-09 4.1398306e-09 3.9521038e-09 5.0213203e-09 -330.33355 0 Loop time of 0.478726 on 1 procs for 527 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33347625 -330.333551976 -330.333551976 Force two-norm initial, final = 0.145136 1.17527e-11 Force max component initial, final = 0.127284 6.22074e-12 Final line search alpha, max atom move = 1 6.22074e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40411 | 0.40411 | 0.40411 | 0.0 | 84.41 Neigh | 0.01083 | 0.01083 | 0.01083 | 0.0 | 2.26 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 3.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.13 Other | | 0.04842 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 1655545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655545 -330.34719 -330.34719 -114.60297 -32.382789 -93.756293 -217.66982 -330.34719 0 1655600 -330.34754 -330.34754 -17.137856 -18.688377 -23.305907 -9.4192855 -330.34754 0 1655700 -330.34756 -330.34756 0.56111989 0.89708227 0.16847066 0.61780675 -330.34756 0 1655800 -330.34756 -330.34756 0.045287428 0.19187779 0.14498956 -0.20100506 -330.34756 0 1655900 -330.34756 -330.34756 0.00012296813 3.280385e-05 0.00021576214 0.00012033841 -330.34756 0 1656000 -330.34756 -330.34756 -6.6565148e-08 -1.175965e-07 -5.9908947e-08 -2.2189998e-08 -330.34756 0 1656074 -330.34756 -330.34756 5.5789173e-09 -5.1120582e-09 1.0556496e-08 1.1292314e-08 -330.34756 0 Loop time of 0.480244 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347191078 -330.34755618 -330.34755618 Force two-norm initial, final = 0.304451 2.03225e-11 Force max component initial, final = 0.269651 1.39891e-11 Final line search alpha, max atom move = 1 1.39891e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39627 | 0.39627 | 0.39627 | 0.0 | 82.51 Neigh | 0.020558 | 0.020558 | 0.020558 | 0.0 | 4.28 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 3.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04767 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 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 : 1656074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656074 -330.37065 -330.37065 -143.46891 19.159669 -138.5886 -310.9778 -330.37065 0 1656100 -330.37136 -330.37136 -27.223687 -25.853333 -20.609051 -35.208677 -330.37136 0 1656200 -330.37143 -330.37143 7.8116986 10.901932 8.7300407 3.8031236 -330.37143 0 1656300 -330.37143 -330.37143 -0.28314758 0.72963489 0.056435923 -1.6355136 -330.37143 0 1656400 -330.37143 -330.37143 -0.15490952 -0.18002569 -0.95711541 0.67241254 -330.37143 0 1656500 -330.37143 -330.37143 -0.11326203 -0.070411975 -0.093710781 -0.17566332 -330.37143 0 1656600 -330.37143 -330.37143 -0.037906102 -0.05164225 -0.022188187 -0.039887868 -330.37143 0 1656692 -330.37143 -330.37143 -0.00022218813 -0.0004066119 -0.00025431007 -5.6424281e-06 -330.37143 0 Loop time of 0.572242 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 = -330.370647488 -330.371427719 -330.371427719 Force two-norm initial, final = 0.434443 2.60697e-06 Force max component initial, final = 0.385202 6.16119e-07 Final line search alpha, max atom move = 1 6.16119e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47272 | 0.47272 | 0.47272 | 0.0 | 82.61 Neigh | 0.023893 | 0.023893 | 0.023893 | 0.0 | 4.18 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.13 Other | | 0.05681 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1656692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656692 -330.40128 -330.40128 -157.66575 90.18111 -178.6379 -384.54046 -330.40128 0 1656700 -330.40219 -330.40219 -37.788031 -64.17996 -3.423918 -45.760215 -330.40219 0 1656800 -330.40251 -330.40251 1.9292839 1.5953308 -0.45678824 4.6493091 -330.40251 0 1656900 -330.40251 -330.40251 0.48830069 -0.4516757 0.75442074 1.162157 -330.40251 0 1657000 -330.40251 -330.40251 0.20725282 0.32590016 0.1154978 0.1803605 -330.40251 0 1657100 -330.40251 -330.40251 0.094497887 0.20260221 -0.03185081 0.11274226 -330.40251 0 1657200 -330.40251 -330.40251 0.012899065 -0.0050620835 0.034721707 0.0090375714 -330.40251 0 1657300 -330.40251 -330.40251 0.0060878003 0.026942649 0.0036627299 -0.012341978 -330.40251 0 1657400 -330.40251 -330.40251 0.013310226 0.0065250173 0.044245676 -0.010840016 -330.40251 0 1657500 -330.40251 -330.40251 0.0014868992 0.00083333707 0.00072193616 0.0029054242 -330.40251 0 1657600 -330.40251 -330.40251 -5.273484e-06 -3.9267902e-06 -5.089216e-06 -6.8044458e-06 -330.40251 0 1657700 -330.40251 -330.40251 -7.5929791e-09 5.2715535e-08 -2.2096369e-08 -5.3398103e-08 -330.40251 0 1657736 -330.40251 -330.40251 -9.4084616e-09 -9.081641e-09 -1.7069267e-08 -2.074477e-09 -330.40251 0 Loop time of 0.95888 on 1 procs for 1044 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 = -330.401277284 -330.402512347 -330.402512347 Force two-norm initial, final = 0.551242 2.47277e-11 Force max component initial, final = 0.476264 2.11393e-11 Final line search alpha, max atom move = 1 2.11393e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80383 | 0.80383 | 0.80383 | 0.0 | 83.83 Neigh | 0.023635 | 0.023635 | 0.023635 | 0.0 | 2.46 Comm | 0.028601 | 0.028601 | 0.028601 | 0.0 | 2.98 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.12 Other | | 0.1014 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 54 Dangerous builds = 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 : 1657736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657736 -330.43571 -330.43571 -169.0826 142.22811 -215.05511 -434.42078 -330.43571 0 1657800 -330.43732 -330.43732 -20.575346 -38.818771 -7.3723971 -15.534871 -330.43732 0 1657900 -330.43734 -330.43734 -0.18576795 0.47775258 -0.16568697 -0.86936945 -330.43734 0 1658000 -330.43734 -330.43734 -0.42022494 0.013248048 -0.45031722 -0.82360564 -330.43734 0 1658100 -330.43734 -330.43734 -0.24203846 -0.083132394 -0.32116005 -0.32182294 -330.43734 0 1658200 -330.43734 -330.43734 0.0013779826 0.00080477251 0.0011890167 0.0021401586 -330.43734 0 1658300 -330.43734 -330.43734 -0.0013969051 -0.0038677031 0.00010664007 -0.00042965226 -330.43734 0 1658350 -330.43734 -330.43734 0.0025802184 0.0030103142 0.0025492655 0.0021810756 -330.43734 0 Loop time of 0.550524 on 1 procs for 614 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 = -330.435713339 -330.437343426 -330.437343426 Force two-norm initial, final = 0.640853 5.59222e-06 Force max component initial, final = 0.537969 3.72634e-06 Final line search alpha, max atom move = 1 3.72634e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45387 | 0.45387 | 0.45387 | 0.0 | 82.44 Neigh | 0.024507 | 0.024507 | 0.024507 | 0.0 | 4.45 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 3.15 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05401 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658350 -330.46986 -330.46986 -169.09859 174.48907 -244.20534 -437.57951 -330.46986 0 1658400 -330.47149 -330.47149 8.7905797 12.527318 10.780117 3.0643044 -330.47149 0 1658500 -330.4716 -330.4716 0.057512777 0.3780332 -0.38246287 0.176968 -330.4716 0 1658600 -330.4716 -330.4716 -1.2861595 -1.7241064 -1.0629282 -1.0714439 -330.4716 0 1658700 -330.4716 -330.4716 0.020590241 -0.143312 0.010543194 0.19453953 -330.4716 0 1658800 -330.4716 -330.4716 0.16108093 0.17525063 0.14796153 0.16003064 -330.4716 0 1658900 -330.4716 -330.4716 -0.00027485718 -0.0041229501 0.001457557 0.0018408216 -330.4716 0 1659000 -330.4716 -330.4716 -0.00027432721 -0.00024621022 -0.00030406117 -0.00027271024 -330.4716 0 1659100 -330.4716 -330.4716 4.9817286e-09 1.2128866e-08 -2.5969903e-08 2.8786223e-08 -330.4716 0 1659128 -330.4716 -330.4716 -2.2104572e-08 -4.5703596e-08 -2.2537506e-08 1.9273864e-09 -330.4716 0 Loop time of 0.716752 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469858598 -330.471597003 -330.471597003 Force two-norm initial, final = 0.671413 6.68827e-11 Force max component initial, final = 0.5418 5.6562e-11 Final line search alpha, max atom move = 1 5.6562e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.588 | 0.588 | 0.588 | 0.0 | 82.04 Neigh | 0.035793 | 0.035793 | 0.035793 | 0.0 | 4.99 Comm | 0.022423 | 0.022423 | 0.022423 | 0.0 | 3.13 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.13 Other | | 0.06948 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659128 -330.49818 -330.49818 -139.5618 200.14055 -258.87469 -359.95126 -330.49818 0 1659200 -330.49946 -330.49946 11.09708 27.382945 5.3277144 0.58058158 -330.49946 0 1659300 -330.49948 -330.49948 0.16991373 0.14736632 -0.0687318 0.43110668 -330.49948 0 1659400 -330.49948 -330.49948 0.61479823 1.0637446 0.77329358 0.0073565034 -330.49948 0 1659500 -330.49948 -330.49948 -0.41805471 -0.53351528 -0.47520695 -0.2454419 -330.49948 0 1659600 -330.49948 -330.49948 -0.0048949312 -0.0023962853 -0.0055674683 -0.0067210401 -330.49948 0 1659700 -330.49948 -330.49948 -0.00043479933 -0.00047922067 -0.00052869177 -0.00029648555 -330.49948 0 1659731 -330.49948 -330.49948 0.00020574799 -0.0001406544 0.00047059117 0.00028730719 -330.49948 0 Loop time of 0.567003 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.498180874 -330.499482063 -330.499482063 Force two-norm initial, final = 0.612967 7.26623e-07 Force max component initial, final = 0.445613 5.82635e-07 Final line search alpha, max atom move = 1 5.82635e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45662 | 0.45662 | 0.45662 | 0.0 | 80.53 Neigh | 0.036112 | 0.036112 | 0.036112 | 0.0 | 6.37 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 3.25 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.12 Other | | 0.05498 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659731 -330.51346 -330.51346 -70.772804 224.06133 -253.02875 -183.35099 -330.51346 0 1659800 -330.51392 -330.51392 -3.9655336 0.51863135 -7.7653732 -4.6498591 -330.51392 0 1659900 -330.51394 -330.51394 2.18588 2.5657722 1.6612095 2.3306582 -330.51394 0 1660000 -330.51394 -330.51394 0.55040304 1.1788914 -0.4126021 0.88491979 -330.51394 0 1660100 -330.51394 -330.51394 -0.37138782 0.38115891 -1.5935078 0.09818542 -330.51394 0 1660200 -330.51394 -330.51394 -0.11944531 0.3128157 -0.47933626 -0.19181538 -330.51394 0 1660300 -330.51394 -330.51394 -0.085155662 -0.063362973 -0.064270071 -0.12783394 -330.51394 0 1660400 -330.51394 -330.51394 -0.008200861 0.011639771 -0.026699432 -0.0095429221 -330.51394 0 1660500 -330.51394 -330.51394 -0.0084732967 -0.0053148361 -0.0093990676 -0.010705986 -330.51394 0 1660600 -330.51394 -330.51394 -2.4682859e-07 -4.702011e-07 2.7158135e-06 -2.9860982e-06 -330.51394 0 1660700 -330.51394 -330.51394 -2.9477372e-07 1.0832481e-06 -1.8046666e-06 -1.6290259e-07 -330.51394 0 1660738 -330.51394 -330.51394 -6.8763354e-09 -5.9968267e-09 -9.5542298e-09 -5.0779497e-09 -330.51394 0 Loop time of 1.2129 on 1 procs for 1007 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51346281 -330.513943543 -330.513943543 Force two-norm initial, final = 0.480049 1.90912e-11 Force max component initial, final = 0.313203 1.1829e-11 Final line search alpha, max atom move = 1 1.1829e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 85.22 Neigh | 0.043828 | 0.043828 | 0.043828 | 0.0 | 3.61 Comm | 0.029207 | 0.029207 | 0.029207 | 0.0 | 2.41 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.10 Other | | 0.1048 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 74 Dangerous builds = 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 : 1660738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660738 -330.50847 -330.50847 22.342449 239.40921 -232.03004 59.648175 -330.50847 0 1660800 -330.50864 -330.50864 -0.08654371 -2.0672527 -0.54138133 2.3490029 -330.50864 0 1660900 -330.50865 -330.50865 -0.75320651 0.16039662 -1.8940656 -0.52595058 -330.50865 0 1661000 -330.50865 -330.50865 -1.89956 -1.9228383 -3.183474 -0.59236767 -330.50865 0 1661100 -330.50865 -330.50865 -1.2122153 -1.7222499 -0.79297684 -1.1214192 -330.50865 0 1661200 -330.50865 -330.50865 -0.14026781 -0.099274633 -0.26764346 -0.053885349 -330.50865 0 1661300 -330.50865 -330.50865 0.081608405 0.21050465 0.035889306 -0.0015687423 -330.50865 0 1661400 -330.50865 -330.50865 0.0093139819 -0.057913197 0.20357013 -0.11771499 -330.50865 0 1661500 -330.50865 -330.50865 -0.00018624188 0.021821401 -0.0081367919 -0.014243335 -330.50865 0 1661600 -330.50865 -330.50865 -0.013373674 -0.024811256 -0.0085604715 -0.0067492933 -330.50865 0 1661691 -330.50865 -330.50865 0.00035091286 0.0034752484 0.00078277333 -0.0032052832 -330.50865 0 Loop time of 0.853704 on 1 procs for 953 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508466465 -330.508650643 -330.508650643 Force two-norm initial, final = 0.420267 6.7507e-06 Force max component initial, final = 0.296323 4.30017e-06 Final line search alpha, max atom move = 1 4.30017e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73004 | 0.73004 | 0.73004 | 0.0 | 85.51 Neigh | 0.0098534 | 0.0098534 | 0.0098534 | 0.0 | 1.15 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 3.00 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.13 Other | | 0.08688 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 24 Dangerous builds = 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 : 1661691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661691 -330.47694 -330.47694 188.32713 295.77091 -204.60104 473.81152 -330.47694 0 1661700 -330.47848 -330.47848 178.24742 188.76585 71.375245 274.60118 -330.47848 0 1661800 -330.47899 -330.47899 -43.062393 -50.65099 -38.324999 -40.211189 -330.47899 0 1661900 -330.47901 -330.47901 10.359861 11.75459 5.9833514 13.341642 -330.47901 0 1662000 -330.47901 -330.47901 -0.2944307 -0.22595181 -0.44197676 -0.21536354 -330.47901 0 1662100 -330.47901 -330.47901 0.59330191 0.29643245 0.66483187 0.81864142 -330.47901 0 1662200 -330.47901 -330.47901 -0.00025730952 -0.0036281411 0.0057071865 -0.0028509739 -330.47901 0 1662300 -330.47901 -330.47901 -0.00018880261 0.0010975015 -0.00088191648 -0.0007819928 -330.47901 0 1662370 -330.47901 -330.47901 -0.0010801791 -0.00096418972 -0.0012463648 -0.0010299826 -330.47901 0 Loop time of 0.649083 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476943917 -330.47901056 -330.47901056 Force two-norm initial, final = 0.755063 2.34034e-06 Force max component initial, final = 0.586462 1.54349e-06 Final line search alpha, max atom move = 1 1.54349e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52708 | 0.52708 | 0.52708 | 0.0 | 81.20 Neigh | 0.037566 | 0.037566 | 0.037566 | 0.0 | 5.79 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.19 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.13 Other | | 0.06276 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662370 -330.41538 -330.41538 396.86459 349.89723 -164.83447 1005.531 -330.41538 0 1662400 -330.42233 -330.42233 -149.12996 -246.23499 -86.396255 -114.75863 -330.42233 0 1662500 -330.42279 -330.42279 -8.6600986 -8.3283806 -8.5245186 -9.1273965 -330.42279 0 1662600 -330.42281 -330.42281 -0.88713092 -2.0996341 0.36263502 -0.9243937 -330.42281 0 1662700 -330.42282 -330.42282 -0.53207064 -1.1457171 0.060874045 -0.51136892 -330.42282 0 1662800 -330.42282 -330.42282 -0.12873454 -0.095497815 -0.16009105 -0.13061477 -330.42282 0 1662900 -330.42282 -330.42282 -0.0067936395 0.006595813 -0.022033453 -0.004943278 -330.42282 0 1663000 -330.42282 -330.42282 -0.0005842466 -0.0015260501 0.00051683191 -0.00074352163 -330.42282 0 1663100 -330.42282 -330.42282 6.2848613e-06 -1.1054091e-05 1.9068377e-05 1.0840298e-05 -330.42282 0 1663200 -330.42282 -330.42282 -2.7664818e-08 -1.7239775e-08 -2.0359976e-08 -4.5394704e-08 -330.42282 0 1663236 -330.42282 -330.42282 -9.3075807e-09 -1.447939e-08 3.8858348e-10 -1.3831936e-08 -330.42282 0 Loop time of 0.815004 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415378284 -330.422815357 -330.422815357 Force two-norm initial, final = 1.37824 2.63757e-11 Force max component initial, final = 1.24478 1.79288e-11 Final line search alpha, max atom move = 1 1.79288e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66186 | 0.66186 | 0.66186 | 0.0 | 81.21 Neigh | 0.046517 | 0.046517 | 0.046517 | 0.0 | 5.71 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 3.18 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.12 Other | | 0.07951 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663236 -330.33277 -330.33277 496.2975 297.91612 -118.39764 1309.374 -330.33277 0 1663300 -330.34439 -330.34439 -29.957372 -26.227269 -14.412743 -49.232104 -330.34439 0 1663400 -330.34452 -330.34452 -0.64552908 1.9736615 -1.6345891 -2.2756597 -330.34452 0 1663500 -330.34453 -330.34453 -0.08972604 -0.62656453 -1.1696711 1.5270575 -330.34453 0 1663600 -330.34453 -330.34453 -0.00086596704 0.00067310373 -0.0011345311 -0.0021364738 -330.34453 0 1663700 -330.34453 -330.34453 -3.3772894e-05 0.00021272548 0.00033186258 -0.00064590674 -330.34453 0 1663800 -330.34453 -330.34453 -5.2556925e-06 1.2646752e-05 2.8137477e-05 -5.6551306e-05 -330.34453 0 1663811 -330.34453 -330.34453 0.00042329416 0.00038485066 0.00038667865 0.00049835316 -330.34453 0 Loop time of 0.517062 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.332769673 -330.344527547 -330.344527547 Force two-norm initial, final = 1.72999 9.17641e-07 Force max component initial, final = 1.62138 6.16894e-07 Final line search alpha, max atom move = 1 6.16894e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41321 | 0.41321 | 0.41321 | 0.0 | 79.91 Neigh | 0.037821 | 0.037821 | 0.037821 | 0.0 | 7.31 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.26 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.12 Other | | 0.04844 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 84 Dangerous builds = 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 : 1663811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663811 -330.23801 -330.23801 529.6641 212.22618 -73.10849 1449.8746 -330.23801 0 1663900 -330.25175 -330.25175 -134.25213 -146.45504 -219.33629 -36.965045 -330.25175 0 1664000 -330.2519 -330.2519 -1.3972318 -0.4971318 -2.0017646 -1.6927988 -330.2519 0 1664100 -330.2519 -330.2519 -1.7868627 -1.5389488 -2.5448124 -1.2768269 -330.2519 0 1664200 -330.2519 -330.2519 -0.2785837 -0.23414119 0.28097734 -0.88258725 -330.2519 0 1664300 -330.2519 -330.2519 -0.24284849 0.1481775 -0.51756396 -0.35915902 -330.2519 0 1664400 -330.2519 -330.2519 0.45588917 0.8933423 -0.016420654 0.49074587 -330.2519 0 1664500 -330.2519 -330.2519 -0.01548109 -0.035238742 -0.0027097879 -0.0084947393 -330.2519 0 1664600 -330.2519 -330.2519 -8.7894817e-06 -9.0931774e-06 -8.0453937e-06 -9.2298741e-06 -330.2519 0 1664700 -330.2519 -330.2519 -3.0386643e-08 -6.091688e-08 -6.5536481e-09 -2.3689401e-08 -330.2519 0 1664722 -330.2519 -330.2519 -3.935569e-09 -3.4002561e-08 -8.0994041e-09 3.0295258e-08 -330.2519 0 Loop time of 0.808849 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.238013422 -330.251902181 -330.251902181 Force two-norm initial, final = 1.88604 6.04979e-11 Force max component initial, final = 1.79597 4.21432e-11 Final line search alpha, max atom move = 1 4.21432e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66935 | 0.66935 | 0.66935 | 0.0 | 82.75 Neigh | 0.034481 | 0.034481 | 0.034481 | 0.0 | 4.26 Comm | 0.025272 | 0.025272 | 0.025272 | 0.0 | 3.12 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.13 Other | | 0.07851 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664722 -330.1384 -330.1384 537.41007 140.89754 -30.154645 1501.4873 -330.1384 0 1664800 -330.15272 -330.15272 -10.55146 -10.563971 2.4228213 -23.51323 -330.15272 0 1664900 -330.15282 -330.15282 0.56935122 0.61268777 0.88023652 0.21512938 -330.15282 0 1665000 -330.15282 -330.15282 -0.058901765 -0.046748372 -0.056378131 -0.073578793 -330.15282 0 1665100 -330.15282 -330.15282 -0.028528523 -0.03181226 -0.030505912 -0.023267399 -330.15282 0 1665102 -330.15282 -330.15282 0.00059044737 0.039230571 -0.03630272 -0.0011565095 -330.15282 0 Loop time of 0.380495 on 1 procs for 380 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 = -330.138402946 -330.152816386 -330.152816386 Force two-norm initial, final = 1.93995 6.66546e-05 Force max component initial, final = 1.86059 4.86435e-05 Final line search alpha, max atom move = 1 4.86435e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29916 | 0.29916 | 0.29916 | 0.0 | 78.62 Neigh | 0.034315 | 0.034315 | 0.034315 | 0.0 | 9.02 Comm | 0.012327 | 0.012327 | 0.012327 | 0.0 | 3.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.03416 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665102 -330.04053 -330.04053 531.90263 95.41142 6.7205987 1493.5759 -330.04053 0 1665200 -330.05422 -330.05422 -19.729396 -20.499229 -26.97034 -11.718617 -330.05422 0 1665300 -330.05431 -330.05431 1.5326426 0.2430786 2.4833237 1.8715254 -330.05431 0 1665400 -330.05431 -330.05431 1.0145233 0.28532245 0.90788507 1.8503623 -330.05431 0 1665500 -330.05431 -330.05431 -0.010286663 0.042842463 -0.6838223 0.61011984 -330.05431 0 1665600 -330.05431 -330.05431 2.6815755e-05 -0.00017796394 8.6588513e-05 0.00017182269 -330.05431 0 1665700 -330.05431 -330.05431 2.6224383e-05 0.00024220331 -0.00012660682 -3.692334e-05 -330.05431 0 1665800 -330.05431 -330.05431 -1.539319e-07 -7.5143747e-07 5.8317946e-07 -2.9353769e-07 -330.05431 0 1665900 -330.05431 -330.05431 -6.9839671e-09 -5.0431234e-08 5.0612358e-08 -2.1133025e-08 -330.05431 0 1665938 -330.05431 -330.05431 4.7104269e-09 7.0911952e-09 -1.3222057e-09 8.3622912e-09 -330.05431 0 Loop time of 0.785705 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.040529768 -330.054306854 -330.054306854 Force two-norm initial, final = 1.92414 1.39222e-11 Force max component initial, final = 1.8515 1.03638e-11 Final line search alpha, max atom move = 1 1.03638e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63472 | 0.63472 | 0.63472 | 0.0 | 80.78 Neigh | 0.047849 | 0.047849 | 0.047849 | 0.0 | 6.09 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 3.23 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.13 Other | | 0.07661 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665938 -329.94939 -329.94939 506.87411 60.453257 29.869724 1430.2993 -329.94939 0 1666000 -329.96145 -329.96145 -0.90448434 7.3217728 -9.995133 -0.040092838 -329.96145 0 1666100 -329.96161 -329.96161 -6.3706796 -8.640975 -6.3153126 -4.1557511 -329.96161 0 1666200 -329.96161 -329.96161 -0.024831731 -0.0069358925 -0.0043893975 -0.063169904 -329.96161 0 1666300 -329.96161 -329.96161 0.17382906 0.60146105 0.13824054 -0.2182144 -329.96161 0 1666397 -329.96161 -329.96161 9.7379894e-05 3.1164023e-05 0.00013794364 0.00012303202 -329.96161 0 Loop time of 0.446477 on 1 procs for 459 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 = -329.949388514 -329.961612699 -329.961612699 Force two-norm initial, final = 1.8398 3.34563e-07 Force max component initial, final = 1.77377 1.71135e-07 Final line search alpha, max atom move = 1 1.71135e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34816 | 0.34816 | 0.34816 | 0.0 | 77.98 Neigh | 0.040954 | 0.040954 | 0.040954 | 0.0 | 9.17 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 3.35 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.13 Other | | 0.04177 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666397 -329.86746 -329.86746 458.04578 20.288844 36.711148 1317.1374 -329.86746 0 1666400 -329.86895 -329.86895 621.30203 504.90511 457.77751 901.22346 -329.86895 0 1666500 -329.87754 -329.87754 -1.2090204 1.3469978 -0.32769433 -4.6463648 -329.87754 0 1666600 -329.87755 -329.87755 -0.2059665 0.40092177 0.1615488 -1.1803701 -329.87755 0 1666700 -329.87755 -329.87755 -0.18271043 -0.22674392 0.50158371 -0.82297108 -329.87755 0 1666800 -329.87755 -329.87755 -0.22082208 -0.65532136 -0.42360163 0.41645674 -329.87755 0 1666900 -329.87755 -329.87755 -0.0012127889 0.019819005 -0.019711066 -0.0037463052 -329.87755 0 1667000 -329.87755 -329.87755 -5.2053212e-06 4.5655219e-05 -4.8021745e-05 -1.3249438e-05 -329.87755 0 1667100 -329.87755 -329.87755 -8.3871225e-08 1.8963014e-07 -3.0682472e-07 -1.3441909e-07 -329.87755 0 1667200 -329.87755 -329.87755 -3.8798534e-09 1.1003801e-08 -3.8813527e-09 -1.8762009e-08 -329.87755 0 1667253 -329.87755 -329.87755 7.379071e-09 9.5410392e-09 1.9576366e-09 1.0638537e-08 -329.87755 0 Loop time of 0.791025 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.867463216 -329.877553628 -329.877553628 Force two-norm initial, final = 1.69239 1.86589e-11 Force max component initial, final = 1.63408 1.31966e-11 Final line search alpha, max atom move = 1 1.31966e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65063 | 0.65063 | 0.65063 | 0.0 | 82.25 Neigh | 0.03573 | 0.03573 | 0.03573 | 0.0 | 4.52 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 3.16 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.12 Other | | 0.07849 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667253 -329.7952 -329.7952 394.86055 -21.002193 34.574172 1171.0097 -329.7952 0 1667300 -329.80289 -329.80289 4.0917834 7.6910288 -5.8388004 10.423122 -329.80289 0 1667400 -329.80302 -329.80302 3.6274302 0.20514075 7.0086525 3.6684974 -329.80302 0 1667500 -329.80302 -329.80302 -1.4668458 -2.5900743 -0.047232757 -1.7632304 -329.80302 0 1667600 -329.80303 -329.80303 -0.03992888 -0.21099956 -0.0066969811 0.0979099 -329.80303 0 1667700 -329.80303 -329.80303 -0.0016921673 -0.0016094184 -0.0017273606 -0.001739723 -329.80303 0 1667800 -329.80303 -329.80303 -0.0010046341 -0.00068038127 -0.00088409619 -0.0014494247 -329.80303 0 1667900 -329.80303 -329.80303 -2.4556833e-06 2.3726935e-05 -2.9121071e-05 -1.9729139e-06 -329.80303 0 1668000 -329.80303 -329.80303 6.0059345e-08 1.9212375e-07 9.1041216e-09 -2.1049837e-08 -329.80303 0 1668048 -329.80303 -329.80303 -2.0743711e-09 -1.2371499e-09 -1.5354784e-09 -3.450485e-09 -329.80303 0 Loop time of 0.723802 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795202153 -329.803025031 -329.803025031 Force two-norm initial, final = 1.5042 6.5079e-12 Force max component initial, final = 1.45333 4.2818e-12 Final line search alpha, max atom move = 1 4.2818e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58658 | 0.58658 | 0.58658 | 0.0 | 81.04 Neigh | 0.043291 | 0.043291 | 0.043291 | 0.0 | 5.98 Comm | 0.022982 | 0.022982 | 0.022982 | 0.0 | 3.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.12 Other | | 0.06989 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668048 -329.73238 -329.73238 330.6623 -49.507225 32.156185 1009.3379 -329.73238 0 1668100 -329.73801 -329.73801 -74.971967 -30.441453 -101.19022 -93.28423 -329.73801 0 1668200 -329.73812 -329.73812 -0.39514404 -0.30727332 0.59643243 -1.4745912 -329.73812 0 1668300 -329.73813 -329.73813 -0.15927008 0.047147191 0.32247296 -0.8474304 -329.73813 0 1668400 -329.73813 -329.73813 -0.14899744 -1.0804485 -0.64897763 1.2824338 -329.73813 0 1668500 -329.73813 -329.73813 -0.1420458 -0.18362019 -0.08896795 -0.15354926 -329.73813 0 1668600 -329.73813 -329.73813 -0.042112198 -0.048066743 -0.045758713 -0.032511139 -329.73813 0 1668700 -329.73813 -329.73813 -0.018792432 -0.068081473 0.050818007 -0.039113829 -329.73813 0 1668800 -329.73813 -329.73813 -0.00038124138 0.027110731 -0.03086985 0.0026153949 -329.73813 0 1668900 -329.73813 -329.73813 -3.7156956e-06 -8.7794595e-05 1.5853485e-06 7.506216e-05 -329.73813 0 1669000 -329.73813 -329.73813 5.4827488e-06 -1.2635472e-05 1.8627118e-05 1.04566e-05 -329.73813 0 1669100 -329.73813 -329.73813 -8.7820629e-08 -3.2617562e-07 -1.3970246e-08 7.6683984e-08 -329.73813 0 1669200 -329.73813 -329.73813 5.6469322e-09 -2.2559133e-08 1.0185936e-08 2.9313994e-08 -329.73813 0 1669258 -329.73813 -329.73813 2.8945058e-09 7.3640444e-09 -6.0282807e-09 7.3477536e-09 -329.73813 0 Loop time of 1.22453 on 1 procs for 1210 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 = -329.732382476 -329.738128032 -329.738128032 Force two-norm initial, final = 1.29757 1.69773e-11 Force max component initial, final = 1.25308 9.14622e-12 Final line search alpha, max atom move = 1 9.14622e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98152 | 0.98152 | 0.98152 | 0.0 | 80.16 Neigh | 0.059397 | 0.059397 | 0.059397 | 0.0 | 4.85 Comm | 0.043065 | 0.043065 | 0.043065 | 0.0 | 3.52 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.10 Other | | 0.139 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669258 -329.67895 -329.67895 271.16517 -59.658785 31.546664 841.60763 -329.67895 0 1669300 -329.6828 -329.6828 -2.8920109 -4.6654092 -5.3000355 1.2894119 -329.6828 0 1669400 -329.68292 -329.68292 -2.635062 -3.2265383 -0.86531314 -3.8133346 -329.68292 0 1669500 -329.68292 -329.68292 0.079429985 -0.40485716 -0.027850926 0.67099804 -329.68292 0 1669600 -329.68292 -329.68292 0.48045314 0.2904432 0.6915219 0.45939433 -329.68292 0 1669700 -329.68293 -329.68293 0.00046753817 0.10312693 -0.10188694 0.00016261859 -329.68293 0 1669800 -329.68293 -329.68293 0.00049852169 -0.0026984647 0.0057941816 -0.0016001518 -329.68293 0 1669900 -329.68293 -329.68293 -6.5626274e-07 -1.1565173e-05 -8.110219e-06 1.7706604e-05 -329.68293 0 1669913 -329.68293 -329.68293 -1.0886082e-06 -6.0424617e-07 -2.468087e-06 -1.934914e-07 -329.68293 0 Loop time of 0.661932 on 1 procs for 655 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 = -329.678945762 -329.682925044 -329.682925044 Force two-norm initial, final = 1.08333 1.19352e-08 Force max component initial, final = 1.04513 3.0655e-09 Final line search alpha, max atom move = 1 3.0655e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55054 | 0.55054 | 0.55054 | 0.0 | 83.17 Neigh | 0.04075 | 0.04075 | 0.04075 | 0.0 | 6.16 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 2.69 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.05202 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669913 -329.6351 -329.6351 216.53502 -52.567813 30.140335 672.03255 -329.6351 0 1670000 -329.63762 -329.63762 -4.1607056 -9.5029901 -5.7175188 2.7383922 -329.63762 0 1670100 -329.63764 -329.63764 1.9978148 2.2265747 0.97368287 2.7931869 -329.63764 0 1670200 -329.63764 -329.63764 0.32950444 0.33486712 0.62388063 0.029765575 -329.63764 0 1670300 -329.63764 -329.63764 -0.18122347 -0.10851368 -0.19866112 -0.23649559 -329.63764 0 1670400 -329.63764 -329.63764 -0.018588676 -0.011924128 -0.025781584 -0.018060317 -329.63764 0 1670500 -329.63764 -329.63764 -0.00099769463 -0.0036298409 0.00076720248 -0.00013044545 -329.63764 0 1670600 -329.63764 -329.63764 -1.8281891e-05 0.00010456311 -9.2566013e-05 -6.6842766e-05 -329.63764 0 1670601 -329.63764 -329.63764 0.0003382531 0.00041344235 0.00016832467 0.00043299228 -329.63764 0 Loop time of 0.66485 on 1 procs for 688 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 = -329.635098032 -329.63764443 -329.63764443 Force two-norm initial, final = 0.865727 7.73427e-07 Force max component initial, final = 0.834738 5.37792e-07 Final line search alpha, max atom move = 1 5.37792e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54409 | 0.54409 | 0.54409 | 0.0 | 81.84 Neigh | 0.037062 | 0.037062 | 0.037062 | 0.0 | 5.57 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 2.80 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.11 Other | | 0.06423 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 88 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 : 1670601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670601 -329.6013 -329.6013 166.86973 -28.800896 25.688761 503.72131 -329.6013 0 1670700 -329.60274 -329.60274 -0.96705841 0.089546811 -4.5740317 1.5833097 -329.60274 0 1670800 -329.60275 -329.60275 -1.0152329 -0.36716664 -1.0856165 -1.5929155 -329.60275 0 1670900 -329.60275 -329.60275 0.59896583 0.4820991 0.32064502 0.99415336 -329.60275 0 1671000 -329.60275 -329.60275 -0.1698181 -0.13753867 -0.18394042 -0.18797522 -329.60275 0 1671100 -329.60275 -329.60275 0.0035192932 0.011695262 -0.0038556457 0.0027182635 -329.60275 0 1671200 -329.60275 -329.60275 -0.00029020434 0.0010187529 -0.0018152795 -7.4086365e-05 -329.60275 0 1671300 -329.60275 -329.60275 -4.9249634e-07 0.00028833515 -0.00020471024 -8.5102401e-05 -329.60275 0 1671357 -329.60275 -329.60275 -2.0418916e-05 -2.0101562e-05 -2.1244962e-05 -1.9910224e-05 -329.60275 0 Loop time of 0.712365 on 1 procs for 756 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 = -329.601301645 -329.602749175 -329.602749175 Force two-norm initial, final = 0.648313 4.75127e-08 Force max component initial, final = 0.625795 2.63968e-08 Final line search alpha, max atom move = 1 2.63968e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58878 | 0.58878 | 0.58878 | 0.0 | 82.65 Neigh | 0.033279 | 0.033279 | 0.033279 | 0.0 | 4.67 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 2.85 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.11 Other | | 0.06908 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671357 -329.57834 -329.57834 119.04808 2.289988 18.222046 336.63221 -329.57834 0 1671400 -329.57898 -329.57898 -0.91870941 3.1544361 -3.1982916 -2.7122728 -329.57898 0 1671500 -329.579 -329.579 1.615184 -2.9921991 1.6472088 6.1905424 -329.579 0 1671600 -329.579 -329.579 0.018588099 0.1808125 -0.16131634 0.036268143 -329.579 0 1671700 -329.579 -329.579 0.17144466 0.23905936 0.11846267 0.15681194 -329.579 0 1671800 -329.579 -329.579 0.0089280002 0.0062209554 0.025619369 -0.0050563238 -329.579 0 1671900 -329.579 -329.579 -0.012153686 -0.015176725 -0.010521465 -0.010762868 -329.579 0 1671935 -329.579 -329.579 0.0028102142 0.0067069023 0.0021091248 -0.00038538438 -329.579 0 Loop time of 0.55182 on 1 procs for 578 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.57833898 -329.579001588 -329.579001588 Force two-norm initial, final = 0.432869 1.3862e-05 Force max component initial, final = 0.418275 8.33456e-06 Final line search alpha, max atom move = 1 8.33456e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4477 | 0.4477 | 0.4477 | 0.0 | 81.13 Neigh | 0.027179 | 0.027179 | 0.027179 | 0.0 | 4.93 Comm | 0.022891 | 0.022891 | 0.022891 | 0.0 | 4.15 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.11 Other | | 0.05332 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1671935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671935 -329.56708 -329.56708 63.275336 15.514644 8.7813657 165.53 -329.56708 0 1672000 -329.56725 -329.56725 0.18797972 1.3044178 -0.15547391 -0.58500476 -329.56725 0 1672100 -329.56725 -329.56725 0.21648595 0.4753357 0.48962809 -0.31550594 -329.56725 0 1672200 -329.56725 -329.56725 0.69861922 0.73681676 0.237655 1.1213859 -329.56725 0 1672300 -329.56725 -329.56725 -0.041816464 0.25374377 0.69084828 -1.0700414 -329.56725 0 1672400 -329.56725 -329.56725 0.0070339246 0.037574543 -0.13177253 0.11529977 -329.56725 0 1672494 -329.56725 -329.56725 3.4888206e-05 0.00019673394 0.00045335516 -0.00054542448 -329.56725 0 Loop time of 0.555186 on 1 procs for 559 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 = -329.567075467 -329.567249323 -329.567249323 Force two-norm initial, final = 0.214188 1.50416e-06 Force max component initial, final = 0.205699 6.77785e-07 Final line search alpha, max atom move = 1 6.77785e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46674 | 0.46674 | 0.46674 | 0.0 | 84.07 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.39 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 2.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.11 Other | | 0.05955 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1672494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672494 -329.56797 -329.56797 -4.209314 -0.36212585 -1.7216762 -10.54414 -329.56797 0 1672500 -329.56798 -329.56798 2.2209661 2.2174969 6.3658966 -1.9204951 -329.56798 0 1672600 -329.56798 -329.56798 -0.62601415 -1.1875295 -0.23842911 -0.45208383 -329.56798 0 1672700 -329.56798 -329.56798 -0.074538707 -0.19559527 -0.16251752 0.13449667 -329.56798 0 1672800 -329.56798 -329.56798 -0.15477052 -0.19318842 -0.25737687 -0.013746278 -329.56798 0 1672900 -329.56798 -329.56798 -0.014276697 -0.036485068 -0.04254032 0.036195297 -329.56798 0 1673000 -329.56798 -329.56798 -0.060245661 -0.088557287 -0.04518352 -0.046996176 -329.56798 0 1673097 -329.56798 -329.56798 0.0018813211 0.0043621263 0.0033176201 -0.002035783 -329.56798 0 Loop time of 0.497964 on 1 procs for 603 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.567967912 -329.56798274 -329.56798274 Force two-norm initial, final = 0.0208738 1.07642e-05 Force max component initial, final = 0.0131036 5.42097e-06 Final line search alpha, max atom move = 1 5.42097e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43382 | 0.43382 | 0.43382 | 0.0 | 87.12 Neigh | 0.0048871 | 0.0048871 | 0.0048871 | 0.0 | 0.98 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 2.66 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.04534 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1673097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673097 -329.58097 -329.58097 -69.206318 -14.780579 -12.314442 -180.52393 -329.58097 0 1673100 -329.581 -329.581 71.562871 31.766128 28.781686 154.1408 -329.581 0 1673200 -329.58118 -329.58118 0.047346822 0.039754331 -0.020801348 0.12308748 -329.58118 0 1673300 -329.58118 -329.58118 0.0048935974 0.012780301 0.34387013 -0.34196964 -329.58118 0 1673400 -329.58118 -329.58118 -0.0023514197 0.10305767 0.03586042 -0.14597235 -329.58118 0 1673500 -329.58118 -329.58118 -0.0043029607 0.0081193397 0.02686715 -0.047895372 -329.58118 0 1673600 -329.58118 -329.58118 -0.0010584686 -0.0012031629 -0.0011416552 -0.0008305875 -329.58118 0 1673700 -329.58118 -329.58118 -0.00011804984 -0.00012522903 -0.00015419348 -7.4726999e-05 -329.58118 0 1673743 -329.58118 -329.58118 1.3372232e-05 8.9929581e-05 2.7292531e-05 -7.7105417e-05 -329.58118 0 Loop time of 0.594901 on 1 procs for 646 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 = -329.580973723 -329.581184487 -329.581184487 Force two-norm initial, final = 0.233422 1.61994e-07 Force max component initial, final = 0.224344 1.11752e-07 Final line search alpha, max atom move = 1 1.11752e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50341 | 0.50341 | 0.50341 | 0.0 | 84.62 Neigh | 0.013134 | 0.013134 | 0.013134 | 0.0 | 2.21 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 4.40 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.11 Other | | 0.05137 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1673743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673743 -329.60563 -329.60563 -119.2983 -0.36757007 -21.87301 -335.65431 -329.60563 0 1673800 -329.60632 -329.60632 -3.6872408 -8.8170342 -1.8757858 -0.36890247 -329.60632 0 1673900 -329.60633 -329.60633 -1.0335035 -3.1595424 -0.45628611 0.5153181 -329.60633 0 1674000 -329.60634 -329.60634 -0.91703517 -2.1789563 -1.5056432 0.933494 -329.60634 0 1674100 -329.60634 -329.60634 -0.088255241 0.077140605 -0.0011921099 -0.34071422 -329.60634 0 1674200 -329.60634 -329.60634 -0.12071003 -0.084078281 -0.16647351 -0.1115783 -329.60634 0 1674300 -329.60634 -329.60634 -0.052288861 -0.14114527 -0.00084289963 -0.01487841 -329.60634 0 1674400 -329.60634 -329.60634 0.0071426047 0.0033249572 0.0078577026 0.010245154 -329.60634 0 1674413 -329.60634 -329.60634 0.0026471696 -0.0013176628 0.00085374593 0.0084054257 -329.60634 0 Loop time of 0.677792 on 1 procs for 670 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.605626411 -329.606335684 -329.606335684 Force two-norm initial, final = 0.431976 1.23938e-05 Force max component initial, final = 0.417102 1.04451e-05 Final line search alpha, max atom move = 1 1.04451e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56883 | 0.56883 | 0.56883 | 0.0 | 83.92 Neigh | 0.025843 | 0.025843 | 0.025843 | 0.0 | 3.81 Comm | 0.018163 | 0.018163 | 0.018163 | 0.0 | 2.68 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.10 Other | | 0.06413 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1674413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674413 -329.64116 -329.64116 -160.4768 28.667064 -29.171727 -480.92574 -329.64116 0 1674500 -329.64263 -329.64263 -9.0971083 -22.882135 7.8942944 -12.303484 -329.64263 0 1674600 -329.64263 -329.64263 -0.054035424 0.48123999 -0.47868556 -0.1646607 -329.64263 0 1674672 -329.64263 -329.64263 0.031723659 0.043996806 0.020217511 0.03095666 -329.64263 0 Loop time of 0.238726 on 1 procs for 259 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.641162075 -329.642634833 -329.642634833 Force two-norm initial, final = 0.619567 7.24017e-05 Force max component initial, final = 0.597555 5.46545e-05 Final line search alpha, max atom move = 1 5.46545e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19418 | 0.19418 | 0.19418 | 0.0 | 81.34 Neigh | 0.018178 | 0.018178 | 0.018178 | 0.0 | 7.61 Comm | 0.0070386 | 0.0070386 | 0.0070386 | 0.0 | 2.95 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.11 Other | | 0.01904 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1674672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674672 -329.68698 -329.68698 -203.35663 47.831538 -33.004948 -624.89649 -329.68698 0 1674700 -329.68936 -329.68936 10.894099 35.95225 -2.5172288 -0.75272436 -329.68936 0 1674800 -329.6895 -329.6895 -3.9791138 -6.8731879 -2.0838413 -2.9803123 -329.6895 0 1674900 -329.6895 -329.6895 -1.7095448 -1.9928115 -0.48694451 -2.6488784 -329.6895 0 1675000 -329.68951 -329.68951 -1.3155399 -0.1021653 -2.1846396 -1.6598147 -329.68951 0 1675100 -329.68951 -329.68951 -0.014867044 -0.043020787 -0.051101763 0.049521416 -329.68951 0 1675200 -329.68951 -329.68951 0.0008629252 1.8241916e-06 0.0024788347 0.00010811675 -329.68951 0 1675300 -329.68951 -329.68951 6.3476829e-05 -5.5489259e-05 0.0002350246 1.0895151e-05 -329.68951 0 1675400 -329.68951 -329.68951 3.2808938e-06 -4.7154988e-05 4.3540832e-05 1.3456837e-05 -329.68951 0 1675469 -329.68951 -329.68951 -8.5203124e-08 -7.9102804e-08 -6.7854032e-08 -1.0865254e-07 -329.68951 0 Loop time of 0.74037 on 1 procs for 797 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 = -329.686980291 -329.689507426 -329.689507426 Force two-norm initial, final = 0.805238 2.18557e-10 Force max component initial, final = 0.776321 1.3499e-10 Final line search alpha, max atom move = 1 1.3499e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62113 | 0.62113 | 0.62113 | 0.0 | 83.89 Neigh | 0.025953 | 0.025953 | 0.025953 | 0.0 | 3.51 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 2.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.11 Other | | 0.07154 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675469 -329.74294 -329.74294 -251.30289 49.530159 -33.380789 -770.05805 -329.74294 0 1675500 -329.74669 -329.74669 6.7231812 3.9731713 -1.1869181 17.383291 -329.74669 0 1675600 -329.74684 -329.74684 -3.7558948 -2.7254334 -5.5920282 -2.9502229 -329.74684 0 1675700 -329.74684 -329.74684 0.59446335 1.1856237 0.068636766 0.52912954 -329.74684 0 1675800 -329.74684 -329.74684 0.74405027 0.54739068 0.9734933 0.71126684 -329.74684 0 1675900 -329.74684 -329.74684 -0.027780832 -0.019074106 -0.039994615 -0.024273775 -329.74684 0 1676000 -329.74684 -329.74684 -0.0032082411 -0.012358123 -0.0051851403 0.0079185394 -329.74684 0 1676100 -329.74684 -329.74684 -1.3169713e-06 3.0607142e-05 -9.4738118e-05 6.0180063e-05 -329.74684 0 1676200 -329.74684 -329.74684 4.7611544e-09 7.4066355e-07 -2.4424132e-07 -4.8213876e-07 -329.74684 0 1676300 -329.74684 -329.74684 -7.0922984e-09 -1.0250348e-08 9.86978e-09 -2.0896327e-08 -329.74684 0 1676312 -329.74684 -329.74684 3.5896364e-10 2.0147498e-09 -3.0599406e-09 2.1220818e-09 -329.74684 0 Loop time of 0.826732 on 1 procs for 843 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.742938769 -329.746844275 -329.746844275 Force two-norm initial, final = 0.990579 1.2487e-11 Force max component initial, final = 0.956471 4.44664e-12 Final line search alpha, max atom move = 1 4.44664e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67169 | 0.67169 | 0.67169 | 0.0 | 81.25 Neigh | 0.039662 | 0.039662 | 0.039662 | 0.0 | 4.80 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 4.06 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.12 Other | | 0.08072 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676312 -329.80933 -329.80933 -303.06765 35.596567 -32.298726 -912.50079 -329.80933 0 1676400 -329.81487 -329.81487 18.466838 54.580871 -27.409112 28.228756 -329.81487 0 1676500 -329.81493 -329.81493 -0.20883395 -0.077770511 -0.36183639 -0.18689495 -329.81493 0 1676600 -329.81493 -329.81493 0.1468746 0.19076942 -0.070580033 0.3204344 -329.81493 0 1676700 -329.81493 -329.81493 0.02004817 0.021761827 0.026282372 0.012100311 -329.81493 0 1676800 -329.81493 -329.81493 0.0017421535 0.0080042408 0.0073805821 -0.010158362 -329.81493 0 1676900 -329.81493 -329.81493 2.631162e-05 1.3434821e-05 4.0360575e-05 2.5139465e-05 -329.81493 0 1677000 -329.81493 -329.81493 3.2072369e-05 3.1480341e-07 4.9306581e-05 4.6595724e-05 -329.81493 0 1677100 -329.81493 -329.81493 -2.3450155e-09 -1.1644393e-08 -8.8015707e-08 9.2625054e-08 -329.81493 0 1677191 -329.81493 -329.81493 -2.7240799e-10 -6.2113526e-10 1.3398132e-09 -1.5359019e-09 -329.81493 0 Loop time of 0.808101 on 1 procs for 879 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.80932899 -329.814929806 -329.814929806 Force two-norm initial, final = 1.17159 5.34189e-12 Force max component initial, final = 1.13312 1.90747e-12 Final line search alpha, max atom move = 1 1.90747e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68405 | 0.68405 | 0.68405 | 0.0 | 84.65 Neigh | 0.031759 | 0.031759 | 0.031759 | 0.0 | 3.93 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 2.82 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.11 Other | | 0.06847 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677191 -329.88666 -329.88666 -355.26163 7.9428183 -32.333578 -1041.3941 -329.88666 0 1677200 -329.89253 -329.89253 -88.023652 -35.22724 -176.22666 -52.617054 -329.89253 0 1677300 -329.89416 -329.89416 6.1354805 8.7439079 -1.4085622 11.071096 -329.89416 0 1677400 -329.89417 -329.89417 -0.24452233 1.6666261 -2.7343744 0.3341813 -329.89417 0 1677500 -329.89417 -329.89417 -0.17965256 -0.61962324 -0.11419654 0.1948621 -329.89417 0 1677600 -329.89417 -329.89417 -9.0347177e-05 0.0022712215 0.0016434915 -0.0041857545 -329.89417 0 1677688 -329.89417 -329.89417 2.7867823e-05 -0.0002573564 -1.4972818e-05 0.00035593269 -329.89417 0 Loop time of 0.41346 on 1 procs for 497 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 = -329.886660992 -329.894168742 -329.894168742 Force two-norm initial, final = 1.33613 1.3083e-06 Force max component initial, final = 1.2928 4.41922e-07 Final line search alpha, max atom move = 1 4.41922e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31554 | 0.31554 | 0.31554 | 0.0 | 76.32 Neigh | 0.050046 | 0.050046 | 0.050046 | 0.0 | 12.10 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 3.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.13 Other | | 0.0341 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677688 -329.97507 -329.97507 -399.33713 -26.15527 -32.066874 -1139.7892 -329.97507 0 1677700 -329.98337 -329.98337 186.63645 114.89868 292.27593 152.73474 -329.98337 0 1677800 -329.98441 -329.98441 -0.39659587 -1.0442765 -15.227521 15.08201 -329.98441 0 1677900 -329.98443 -329.98443 -0.050686487 -1.6677571 -0.85509726 2.3707949 -329.98443 0 1678000 -329.98443 -329.98443 0.37844632 0.48041514 0.49437165 0.16055217 -329.98443 0 1678100 -329.98443 -329.98443 -0.0051318458 -0.024765191 -0.25961987 0.26898952 -329.98443 0 1678200 -329.98443 -329.98443 -0.0032236618 -0.0035472161 -0.0034414344 -0.0026823349 -329.98443 0 1678300 -329.98443 -329.98443 -0.001765685 -0.0017274547 -0.00053229572 -0.0030373046 -329.98443 0 1678400 -329.98443 -329.98443 1.4194279e-07 -3.0377564e-06 -2.8790291e-06 6.3426139e-06 -329.98443 0 1678500 -329.98443 -329.98443 -9.8244636e-08 -2.3744884e-07 -1.7185055e-07 1.1456548e-07 -329.98443 0 1678565 -329.98443 -329.98443 2.2575303e-09 1.0941433e-08 5.4297496e-09 -9.5985917e-09 -329.98443 0 Loop time of 0.706039 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975067463 -329.98443165 -329.98443165 Force two-norm initial, final = 1.46386 2.12765e-11 Force max component initial, final = 1.41447 1.35708e-11 Final line search alpha, max atom move = 1 1.35708e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57569 | 0.57569 | 0.57569 | 0.0 | 81.54 Neigh | 0.039854 | 0.039854 | 0.039854 | 0.0 | 5.64 Comm | 0.023008 | 0.023008 | 0.023008 | 0.0 | 3.26 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.14 Other | | 0.06634 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678565 -330.0732 -330.0732 -424.23293 -54.680821 -24.153186 -1193.8648 -330.0732 0 1678600 -330.08363 -330.08363 15.165716 35.621748 -1.3992033 11.274603 -330.08363 0 1678700 -330.08401 -330.08401 5.7777219 4.9257392 25.416321 -13.008895 -330.08401 0 1678800 -330.08402 -330.08402 0.25002416 -2.579203 2.5452747 0.78400082 -330.08402 0 1678900 -330.08402 -330.08402 2.3383529 1.4565806 1.1123573 4.4461207 -330.08402 0 1679000 -330.08402 -330.08402 -0.7791719 -0.74846294 -1.0479293 -0.54112345 -330.08402 0 1679100 -330.08402 -330.08402 -0.15949698 -0.1542828 -0.35938177 0.035173623 -330.08402 0 1679200 -330.08402 -330.08402 -0.12376169 -0.11276829 -0.075997513 -0.18251927 -330.08402 0 1679300 -330.08402 -330.08402 -0.0019257477 -0.0014363285 -0.0075107073 0.0031697927 -330.08402 0 1679400 -330.08402 -330.08402 2.0143738e-05 3.8870221e-05 5.8722703e-05 -3.716171e-05 -330.08402 0 1679500 -330.08402 -330.08402 -9.2112356e-07 7.6604046e-07 -3.5720695e-06 4.2658326e-08 -330.08402 0 1679573 -330.08402 -330.08402 5.1531487e-09 7.6851804e-09 2.0337099e-09 5.7405557e-09 -330.08402 0 Loop time of 0.807358 on 1 procs for 1008 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073198157 -330.084023159 -330.084023159 Force two-norm initial, final = 1.53648 1.55064e-11 Force max component initial, final = 1.48102 9.52823e-12 Final line search alpha, max atom move = 1 9.52823e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6481 | 0.6481 | 0.6481 | 0.0 | 80.27 Neigh | 0.057361 | 0.057361 | 0.057361 | 0.0 | 7.10 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.12 Other | | 0.07437 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679573 -330.17729 -330.17729 -425.18861 -74.806735 -2.0163421 -1198.7428 -330.17729 0 1679600 -330.18828 -330.18828 -114.9544 -48.863965 -98.782244 -197.21699 -330.18828 0 1679700 -330.18888 -330.18888 22.818662 19.440473 28.719281 20.296233 -330.18888 0 1679800 -330.1889 -330.1889 0.30795558 0.039508974 1.0737536 -0.18939585 -330.1889 0 1679900 -330.1889 -330.1889 0.66391872 0.66460942 0.67447299 0.65267376 -330.1889 0 1680000 -330.1889 -330.1889 -0.087569322 0.4232856 -0.74502687 0.059033302 -330.1889 0 1680100 -330.1889 -330.1889 -0.0047872821 -0.0027986072 -0.0039074076 -0.0076558314 -330.1889 0 1680200 -330.1889 -330.1889 -7.0910416e-05 -0.00025037471 -0.0010398119 0.0010774554 -330.1889 0 1680300 -330.1889 -330.1889 -8.8583434e-06 -8.607187e-06 -9.0322935e-06 -8.9355498e-06 -330.1889 0 1680400 -330.1889 -330.1889 -2.2324752e-08 -1.55033e-07 -4.5930806e-09 9.2651829e-08 -330.1889 0 1680437 -330.1889 -330.1889 -2.3644753e-08 -2.0922966e-08 -1.411808e-08 -3.5893215e-08 -330.1889 0 Loop time of 0.682127 on 1 procs for 864 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.177290078 -330.188897033 -330.188897033 Force two-norm initial, final = 1.54636 5.73582e-11 Force max component initial, final = 1.48651 4.45202e-11 Final line search alpha, max atom move = 1 4.45202e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54338 | 0.54338 | 0.54338 | 0.0 | 79.66 Neigh | 0.053355 | 0.053355 | 0.053355 | 0.0 | 7.82 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.29 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.12 Other | | 0.06196 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680437 -330.28121 -330.28121 -405.26565 -97.985393 32.662533 -1150.4741 -330.28121 0 1680500 -330.29254 -330.29254 -3.5976316 -1.0721993 -0.58419095 -9.1365045 -330.29254 0 1680600 -330.29269 -330.29269 -0.68023448 -2.9338467 0.12087632 0.77226695 -330.29269 0 1680700 -330.29269 -330.29269 0.13754744 -1.7967899 -0.03963634 2.2490686 -330.29269 0 1680800 -330.29269 -330.29269 0.020379457 0.032338973 0.018563052 0.010236347 -330.29269 0 1680900 -330.29269 -330.29269 -1.2697493e-05 0.00035582615 0.00027276497 -0.0006666836 -330.29269 0 1681000 -330.29269 -330.29269 -4.1831728e-06 -2.5072096e-05 1.0498807e-05 2.0237708e-06 -330.29269 0 1681100 -330.29269 -330.29269 5.8224788e-07 1.7078635e-06 -1.2352203e-06 1.2741004e-06 -330.29269 0 1681200 -330.29269 -330.29269 4.3711637e-09 1.4195166e-08 -1.926339e-08 1.8181715e-08 -330.29269 0 1681201 -330.29269 -330.29269 1.9153878e-08 1.1276455e-07 2.9884074e-08 -8.5186987e-08 -330.29269 0 Loop time of 0.591328 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281208799 -330.292692471 -330.292692471 Force two-norm initial, final = 1.48929 1.80943e-10 Force max component initial, final = 1.42613 1.39707e-10 Final line search alpha, max atom move = 1 1.39707e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48178 | 0.48178 | 0.48178 | 0.0 | 81.47 Neigh | 0.034766 | 0.034766 | 0.034766 | 0.0 | 5.88 Comm | 0.018948 | 0.018948 | 0.018948 | 0.0 | 3.20 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.13 Other | | 0.05492 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681201 -330.37723 -330.37723 -365.96507 -134.00071 72.716793 -1036.6113 -330.37723 0 1681300 -330.38742 -330.38742 6.2299109 23.590573 -15.652268 10.751428 -330.38742 0 1681400 -330.38743 -330.38743 0.30413363 -0.15711687 0.55366973 0.51584802 -330.38743 0 1681500 -330.38743 -330.38743 0.078371683 0.077244281 0.083159073 0.074711696 -330.38743 0 1681600 -330.38743 -330.38743 -0.0025283611 0.0024287538 0.012748029 -0.022761866 -330.38743 0 1681700 -330.38743 -330.38743 1.6862528e-05 0.000358801 0.0002116837 -0.00051989711 -330.38743 0 1681800 -330.38743 -330.38743 1.9029479e-07 3.8147315e-07 7.1232258e-07 -5.2291134e-07 -330.38743 0 1681813 -330.38743 -330.38743 2.2532629e-08 -3.0185838e-07 2.0818819e-07 1.6126808e-07 -330.38743 0 Loop time of 0.490736 on 1 procs for 612 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 = -330.377231714 -330.387427145 -330.387427145 Force two-norm initial, final = 1.35221 6.49528e-10 Force max component initial, final = 1.28456 3.73888e-10 Final line search alpha, max atom move = 1 3.73888e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39607 | 0.39607 | 0.39607 | 0.0 | 80.71 Neigh | 0.032204 | 0.032204 | 0.032204 | 0.0 | 6.56 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04572 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681813 -330.45704 -330.45704 -297.21564 -172.71581 113.69383 -832.62494 -330.45704 0 1681900 -330.46444 -330.46444 -3.4496575 4.1341441 -4.0542313 -10.428885 -330.46444 0 1682000 -330.46452 -330.46452 -4.0494258 -4.1815453 -1.2320928 -6.7346394 -330.46452 0 1682100 -330.46452 -330.46452 -0.64508789 -0.1991668 -1.111559 -0.62453789 -330.46452 0 1682200 -330.46452 -330.46452 -0.024478858 0.11948994 -0.078940077 -0.11398644 -330.46452 0 1682300 -330.46452 -330.46452 0.0013249698 0.11050516 -0.19751593 0.090985684 -330.46452 0 1682333 -330.46452 -330.46452 -0.018207242 -0.015686883 -0.021607164 -0.01732768 -330.46452 0 Loop time of 0.396209 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457044808 -330.464521257 -330.464521257 Force two-norm initial, final = 1.10734 3.97188e-05 Force max component initial, final = 1.03148 2.67546e-05 Final line search alpha, max atom move = 1 2.67546e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31184 | 0.31184 | 0.31184 | 0.0 | 78.71 Neigh | 0.035918 | 0.035918 | 0.035918 | 0.0 | 9.07 Comm | 0.013304 | 0.013304 | 0.013304 | 0.0 | 3.36 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.04 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03452 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682333 -330.51328 -330.51328 -185.3035 -187.45156 154.01633 -522.47527 -330.51328 0 1682400 -330.51674 -330.51674 -11.034177 -2.8289477 -23.245102 -7.0284827 -330.51674 0 1682500 -330.51681 -330.51681 13.851419 13.219511 9.9870608 18.347685 -330.51681 0 1682600 -330.51682 -330.51682 -0.051031646 -0.29593896 0.13053845 0.012305572 -330.51682 0 1682700 -330.51682 -330.51682 0.016178104 -0.01511454 0.076723069 -0.013074216 -330.51682 0 1682800 -330.51682 -330.51682 0.0017427268 -0.028193576 0.018609294 0.014812462 -330.51682 0 1682900 -330.51682 -330.51682 0.008328648 -0.0042286986 -0.0032514942 0.032466137 -330.51682 0 1682969 -330.51682 -330.51682 -0.0042089205 -0.00099058166 -0.0088598392 -0.0027763405 -330.51682 0 Loop time of 0.463421 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513282292 -330.516816716 -330.516816716 Force two-norm initial, final = 0.741636 1.16887e-05 Force max component initial, final = 0.647091 1.09678e-05 Final line search alpha, max atom move = 1 1.09678e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37427 | 0.37427 | 0.37427 | 0.0 | 80.76 Neigh | 0.032188 | 0.032188 | 0.032188 | 0.0 | 6.95 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.04125 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682969 -330.5421 -330.5421 -64.828042 -183.64781 188.87679 -199.7131 -330.5421 0 1683000 -330.5427 -330.5427 -2.5595447 -28.471071 21.110438 -0.31800131 -330.5427 0 1683100 -330.54276 -330.54276 0.65459525 1.3703967 0.40202977 0.19135931 -330.54276 0 1683200 -330.54276 -330.54276 0.8403603 0.11853317 0.96334243 1.4392053 -330.54276 0 1683300 -330.54276 -330.54276 0.26119486 -0.03467291 0.57398592 0.24427158 -330.54276 0 1683400 -330.54276 -330.54276 0.070548389 0.65722744 -0.3232034 -0.12237887 -330.54276 0 1683500 -330.54276 -330.54276 0.068117689 0.044434317 0.096072051 0.063846699 -330.54276 0 1683600 -330.54276 -330.54276 0.017119589 -0.030523699 0.019819594 0.062062871 -330.54276 0 1683700 -330.54276 -330.54276 0.00081900869 -0.0031190288 0.0038659652 0.0017100896 -330.54276 0 1683800 -330.54276 -330.54276 2.7990598e-06 9.9465444e-06 -4.9425878e-06 3.3932229e-06 -330.54276 0 1683847 -330.54276 -330.54276 1.7969341e-07 1.7974173e-07 1.6643688e-07 1.9290163e-07 -330.54276 0 Loop time of 0.630664 on 1 procs for 878 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.542097999 -330.542757732 -330.542757732 Force two-norm initial, final = 0.417833 4.02664e-10 Force max component initial, final = 0.247303 2.38892e-10 Final line search alpha, max atom move = 1 2.38892e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53474 | 0.53474 | 0.53474 | 0.0 | 84.79 Neigh | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.52 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 3.07 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.13 Other | | 0.0597 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1683847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683847 -330.54557 -330.54557 -3.0176284 -206.4191 210.21324 -12.847022 -330.54557 0 1683900 -330.54567 -330.54567 2.2614486 0.94743393 0.74619055 5.0907213 -330.54567 0 1684000 -330.54567 -330.54567 0.042718894 -0.21316415 0.042489897 0.29883093 -330.54567 0 1684100 -330.54567 -330.54567 0.018343301 -0.026727207 0.027006061 0.05475105 -330.54567 0 1684200 -330.54567 -330.54567 0.022585558 -0.09264397 -0.044099852 0.2045005 -330.54567 0 1684300 -330.54567 -330.54567 -0.0024726811 -0.0027355229 -0.0030188204 -0.0016637001 -330.54567 0 1684315 -330.54567 -330.54567 -1.6350714e-05 -4.1916076e-05 0.00022959949 -0.00023673555 -330.54567 0 Loop time of 0.378392 on 1 procs for 468 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.54557452 -330.545669958 -330.545669958 Force two-norm initial, final = 0.365516 1.35298e-06 Force max component initial, final = 0.260288 3.03681e-07 Final line search alpha, max atom move = 1 3.03681e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31887 | 0.31887 | 0.31887 | 0.0 | 84.27 Neigh | 0.0098426 | 0.0098426 | 0.0098426 | 0.0 | 2.60 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 3.15 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.13 Other | | 0.03719 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1684315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684315 -330.52945 -330.52945 47.024153 -224.86066 226.98751 138.94561 -330.52945 0 1684400 -330.52978 -330.52978 0.74521315 0.82571501 0.8389036 0.57102085 -330.52978 0 1684500 -330.52978 -330.52978 0.11533962 0.18464321 -0.036908218 0.19828387 -330.52978 0 1684600 -330.52978 -330.52978 0.0069186138 0.015037904 0.0028743016 0.0028436358 -330.52978 0 1684700 -330.52978 -330.52978 0.00019442269 -2.0129017e-06 0.00030254947 0.00028273151 -330.52978 0 1684800 -330.52978 -330.52978 7.3336764e-07 -3.7463831e-06 -4.1568011e-06 1.0103287e-05 -330.52978 0 1684840 -330.52978 -330.52978 1.2640118e-08 1.2493595e-08 1.4973013e-08 1.0453746e-08 -330.52978 0 Loop time of 0.405376 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529451926 -330.529778729 -330.529778729 Force two-norm initial, final = 0.435227 3.30826e-11 Force max component initial, final = 0.281057 1.85353e-11 Final line search alpha, max atom move = 1 1.85353e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34667 | 0.34667 | 0.34667 | 0.0 | 85.52 Neigh | 0.0060363 | 0.0060363 | 0.0060363 | 0.0 | 1.49 Comm | 0.012251 | 0.012251 | 0.012251 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.13 Other | | 0.03981 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1684840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684840 -330.54207 -330.54207 -34.307929 -6.2657012 6.4245248 -103.08261 -330.54207 0 1684900 -330.54221 -330.54221 1.3178628 4.7803976 0.57899035 -1.4057996 -330.54221 0 1685000 -330.54222 -330.54222 -0.35881718 -0.20919291 -0.45917254 -0.4080861 -330.54222 0 1685100 -330.54222 -330.54222 0.0091849987 -0.017467382 0.031026317 0.013996061 -330.54222 0 1685200 -330.54222 -330.54222 -0.0014206457 0.00020436876 0.00080402055 -0.0052703263 -330.54222 0 1685300 -330.54222 -330.54222 -0.0016388054 -0.0020301004 -0.0020173655 -0.00086895018 -330.54222 0 1685386 -330.54222 -330.54222 -2.8440475e-05 -3.8146322e-05 -2.3137687e-05 -2.4037417e-05 -330.54222 0 Loop time of 0.401175 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.542072293 -330.542215442 -330.542215442 Force two-norm initial, final = 0.134509 6.28062e-08 Force max component initial, final = 0.127642 4.72328e-08 Final line search alpha, max atom move = 1 4.72328e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34175 | 0.34175 | 0.34175 | 0.0 | 85.19 Neigh | 0.0087385 | 0.0087385 | 0.0087385 | 0.0 | 2.18 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 3.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.13 Other | | 0.03788 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1685386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685386 -330.51424 -330.51424 58.21377 -234.65059 219.68895 189.60295 -330.51424 0 1685400 -330.51472 -330.51472 -3.1685012 0.52646633 -8.8636896 -1.1682804 -330.51472 0 1685500 -330.51477 -330.51477 0.49138316 0.41882616 0.51947685 0.53584646 -330.51477 0 1685600 -330.51477 -330.51477 -0.75135153 -0.98367347 -1.4032187 0.13283759 -330.51477 0 1685700 -330.51477 -330.51477 -0.01515841 -0.012030902 0.013411825 -0.046856153 -330.51477 0 1685764 -330.51477 -330.51477 0.00024239535 -0.0062748122 0.00055723274 0.0064447655 -330.51477 0 Loop time of 0.293478 on 1 procs for 378 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51424102 -330.514773782 -330.514773782 Force two-norm initial, final = 0.468533 2.20947e-05 Force max component initial, final = 0.290547 7.97923e-06 Final line search alpha, max atom move = 1 7.97923e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24214 | 0.24214 | 0.24214 | 0.0 | 82.51 Neigh | 0.014343 | 0.014343 | 0.014343 | 0.0 | 4.89 Comm | 0.009244 | 0.009244 | 0.009244 | 0.0 | 3.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.12 Other | | 0.02733 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1685764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685764 -330.47865 -330.47865 83.961682 -219.78848 209.73977 261.93376 -330.47865 0 1685800 -330.47947 -330.47947 0.93662437 -1.9168813 -0.087742747 4.8144972 -330.47947 0 1685900 -330.4795 -330.4795 0.45826996 0.057766294 0.42923194 0.88781164 -330.4795 0 1686000 -330.4795 -330.4795 0.26679796 -0.10468013 0.34748896 0.55758506 -330.4795 0 1686100 -330.4795 -330.4795 0.10145465 0.051021189 -0.1283433 0.38168605 -330.4795 0 1686200 -330.4795 -330.4795 0.00044561238 -0.018705393 0.027524195 -0.0074819652 -330.4795 0 1686300 -330.4795 -330.4795 -5.585406e-05 -6.7234477e-05 -4.5919617e-05 -5.4408087e-05 -330.4795 0 1686400 -330.4795 -330.4795 -1.1886335e-07 -7.9902218e-07 4.7735827e-07 -3.4926141e-08 -330.4795 0 1686495 -330.4795 -330.4795 8.3448454e-09 1.4367542e-08 2.132188e-08 -1.0654886e-08 -330.4795 0 Loop time of 0.58416 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 = -330.478650033 -330.47949735 -330.47949735 Force two-norm initial, final = 0.507707 4.90388e-11 Force max component initial, final = 0.324346 2.6399e-11 Final line search alpha, max atom move = 1 2.6399e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49443 | 0.49443 | 0.49443 | 0.0 | 84.64 Neigh | 0.013961 | 0.013961 | 0.013961 | 0.0 | 2.39 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 3.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.13 Other | | 0.05679 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1686495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686495 -330.44084 -330.44084 95.034468 -184.67963 185.65019 284.13285 -330.44084 0 1686500 -330.44147 -330.44147 -279.59644 -421.94615 -327.96819 -88.874979 -330.44147 0 1686600 -330.44175 -330.44175 -4.8573535 -9.495498 -6.3747723 1.2982098 -330.44175 0 1686700 -330.44175 -330.44175 -1.3775829 -1.0142096 -2.3249366 -0.79360257 -330.44175 0 1686800 -330.44176 -330.44176 -0.94520845 -1.5149089 -0.18536896 -1.1353475 -330.44176 0 1686900 -330.44176 -330.44176 0.25394549 0.2329351 0.10733701 0.42156436 -330.44176 0 1687000 -330.44176 -330.44176 0.0012270642 0.00029667425 0.0018040311 0.0015804873 -330.44176 0 1687100 -330.44176 -330.44176 4.42349e-05 5.07477e-05 3.7274616e-05 4.4682385e-05 -330.44176 0 1687200 -330.44176 -330.44176 1.108783e-08 1.6615267e-07 -3.8175578e-08 -9.4713597e-08 -330.44176 0 1687300 -330.44176 -330.44176 4.7317966e-09 -5.990902e-08 6.9019788e-08 5.0846225e-09 -330.44176 0 1687329 -330.44176 -330.44176 7.7187723e-09 9.8724329e-09 4.6751534e-09 8.6087305e-09 -330.44176 0 Loop time of 0.668985 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 = -330.44083915 -330.441755627 -330.441755627 Force two-norm initial, final = 0.491767 1.8351e-11 Force max component initial, final = 0.351859 1.22297e-11 Final line search alpha, max atom move = 1 1.22297e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 83.07 Neigh | 0.028366 | 0.028366 | 0.028366 | 0.0 | 4.24 Comm | 0.020786 | 0.020786 | 0.020786 | 0.0 | 3.11 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.12 Other | | 0.06313 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 70 Dangerous builds = 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 : 1687329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687329 -330.40554 -330.40554 96.193614 -122.50652 150.66731 260.42005 -330.40554 0 1687400 -330.40628 -330.40628 2.7711159 3.0812903 3.0166833 2.2153742 -330.40628 0 1687500 -330.40629 -330.40629 0.039304558 -0.095832153 1.0823154 -0.86856954 -330.40629 0 1687600 -330.40629 -330.40629 -0.0039399178 -0.12212966 -0.002169171 0.11247908 -330.40629 0 1687700 -330.40629 -330.40629 0.017551913 0.13873859 0.0037885516 -0.089871402 -330.40629 0 1687800 -330.40629 -330.40629 0.00095938105 0.00084865349 0.00017058096 0.0018589087 -330.40629 0 1687900 -330.40629 -330.40629 0.00011031674 5.360665e-05 0.00015343761 0.00012390596 -330.40629 0 1687982 -330.40629 -330.40629 9.1349736e-07 8.2149746e-07 8.4543174e-07 1.0735629e-06 -330.40629 0 Loop time of 0.537621 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405537145 -330.40628663 -330.40628663 Force two-norm initial, final = 0.41577 2.17167e-09 Force max component initial, final = 0.322518 1.32945e-09 Final line search alpha, max atom move = 1 1.32945e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44684 | 0.44684 | 0.44684 | 0.0 | 83.12 Neigh | 0.022073 | 0.022073 | 0.022073 | 0.0 | 4.11 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.0512 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 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 : 1687982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687982 -330.37671 -330.37671 91.132025 -40.377952 109.55347 204.22056 -330.37671 0 1688000 -330.37714 -330.37714 25.821392 -2.9474758 49.550577 30.861075 -330.37714 0 1688100 -330.37718 -330.37718 -0.19449886 -0.28540436 -0.29794773 -0.00014450042 -330.37718 0 1688200 -330.37718 -330.37718 0.6737686 0.89795251 0.57969358 0.54365972 -330.37718 0 1688300 -330.37718 -330.37718 0.40308891 0.4152278 0.23197243 0.56206649 -330.37718 0 1688400 -330.37718 -330.37718 0.0036128127 0.03564169 0.034220684 -0.059023936 -330.37718 0 1688500 -330.37718 -330.37718 -0.021784059 -0.01322282 -0.042745676 -0.0093836802 -330.37718 0 1688600 -330.37718 -330.37718 -0.005007648 -0.0028065875 0.0021820152 -0.014398372 -330.37718 0 1688676 -330.37718 -330.37718 -0.0036731351 0.00058384886 -0.0047583435 -0.0068449108 -330.37718 0 Loop time of 0.621045 on 1 procs for 694 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376710338 -330.377183956 -330.377183956 Force two-norm initial, final = 0.303444 1.05768e-05 Force max component initial, final = 0.252937 8.47749e-06 Final line search alpha, max atom move = 1 8.47749e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52546 | 0.52546 | 0.52546 | 0.0 | 84.61 Neigh | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.17 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 2.88 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.0571 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688676 -330.35738 -330.35738 66.397421 16.275274 62.721992 120.195 -330.35738 0 1688700 -330.35757 -330.35757 0.76022996 4.5733023 -2.611801 0.3191886 -330.35757 0 1688800 -330.35758 -330.35758 -0.29905085 -0.62128455 -0.4951765 0.21930851 -330.35758 0 1688900 -330.35758 -330.35758 -0.011004765 -0.27044406 -0.53102224 0.768452 -330.35758 0 1689000 -330.35758 -330.35758 -0.04309665 -0.11638185 -0.22154938 0.20864128 -330.35758 0 1689100 -330.35758 -330.35758 -0.0075747079 0.016183955 -0.092093224 0.053185145 -330.35758 0 1689200 -330.35758 -330.35758 -2.7516666e-05 0.00061534072 -0.00050919981 -0.00018869092 -330.35758 0 1689300 -330.35758 -330.35758 0.00022337069 0.00016120138 0.00028783833 0.00022107235 -330.35758 0 1689328 -330.35758 -330.35758 -6.5690149e-07 -2.6794358e-06 5.6674843e-07 1.419829e-07 -330.35758 0 Loop time of 0.48673 on 1 procs for 652 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357382941 -330.357575743 -330.357575743 Force two-norm initial, final = 0.177845 4.50912e-09 Force max component initial, final = 0.148879 3.31905e-09 Final line search alpha, max atom move = 1 3.31905e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41601 | 0.41601 | 0.41601 | 0.0 | 85.47 Neigh | 0.009994 | 0.009994 | 0.009994 | 0.0 | 2.05 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 2.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.12 Other | | 0.0455 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 26 Dangerous builds = 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 : 1689328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689328 -330.34908 -330.34908 10.587009 9.4046114 9.9698711 12.386543 -330.34908 0 1689400 -330.34911 -330.34911 0.06824753 0.093932588 0.051458406 0.059351597 -330.34911 0 1689500 -330.34911 -330.34911 -0.20674192 -0.20544764 -0.078251917 -0.33652621 -330.34911 0 1689600 -330.34911 -330.34911 0.00044540449 -0.00064070381 -3.79283e-05 0.0020148456 -330.34911 0 1689700 -330.34911 -330.34911 0.00094963093 0.0009240852 0.00097371693 0.00095109065 -330.34911 0 1689800 -330.34911 -330.34911 1.4883507e-08 -3.8107124e-09 1.5513721e-08 3.2947514e-08 -330.34911 0 1689841 -330.34911 -330.34911 -4.1539958e-09 8.882795e-09 6.6643397e-09 -2.8009122e-08 -330.34911 0 Loop time of 0.37008 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349084741 -330.349106525 -330.349106525 Force two-norm initial, final = 0.0298716 4.82201e-11 Force max component initial, final = 0.0153435 3.46958e-11 Final line search alpha, max atom move = 1 3.46958e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31749 | 0.31749 | 0.31749 | 0.0 | 85.79 Neigh | 0.0063014 | 0.0063014 | 0.0063014 | 0.0 | 1.70 Comm | 0.010972 | 0.010972 | 0.010972 | 0.0 | 2.96 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.13 Other | | 0.03475 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 18 Dangerous builds = 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 : 1689841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689841 -330.35212 -330.35212 -58.747605 -29.033909 -44.396508 -102.8124 -330.35212 0 1689900 -330.35219 -330.35219 -2.8670318 -2.8941374 0.3378865 -6.0448444 -330.35219 0 1690000 -330.3522 -330.3522 0.085213474 0.8691543 -0.56222397 -0.051289901 -330.3522 0 1690100 -330.3522 -330.3522 0.89552595 1.3247758 0.34736903 1.014433 -330.3522 0 1690200 -330.3522 -330.3522 -0.047354607 -0.099485606 -0.058527541 0.015949325 -330.3522 0 1690300 -330.3522 -330.3522 0.0060671264 0.040148297 0.0031880789 -0.025134997 -330.3522 0 1690400 -330.3522 -330.3522 -0.0028741285 -0.010464668 -0.011567511 0.013409793 -330.3522 0 1690500 -330.3522 -330.3522 0.001367719 0.001893272 0.0072446668 -0.0050347818 -330.3522 0 1690600 -330.3522 -330.3522 -4.7868664e-06 -5.4725912e-05 -3.9003189e-05 7.9368502e-05 -330.3522 0 1690700 -330.3522 -330.3522 -9.3345749e-09 -4.5565194e-09 -1.9799303e-08 -3.6479027e-09 -330.3522 0 1690784 -330.3522 -330.3522 4.364228e-10 1.4585146e-09 2.7828634e-09 -2.9321096e-09 -330.3522 0 Loop time of 0.682585 on 1 procs for 943 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352118975 -330.352197638 -330.352197638 Force two-norm initial, final = 0.146289 1.60443e-11 Force max component initial, final = 0.127357 3.99618e-12 Final line search alpha, max atom move = 1 3.99618e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58876 | 0.58876 | 0.58876 | 0.0 | 86.25 Neigh | 0.0089741 | 0.0089741 | 0.0089741 | 0.0 | 1.31 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 2.95 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.12 Other | | 0.06368 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1690784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690784 -330.36613 -330.36613 -110.1612 -30.977261 -94.260188 -205.24615 -330.36613 0 1690800 -330.36639 -330.36639 -35.038017 -1.259069 -36.573358 -67.281623 -330.36639 0 1690900 -330.36647 -330.36647 -3.0136052 -4.3047972 -2.1661767 -2.5698416 -330.36647 0 1691000 -330.36647 -330.36647 0.37787065 0.37152309 0.84954602 -0.087457149 -330.36647 0 1691100 -330.36647 -330.36647 0.16099706 -0.1398407 0.29886315 0.32396873 -330.36647 0 1691200 -330.36647 -330.36647 0.016863443 0.019160872 -0.020957787 0.052387245 -330.36647 0 1691300 -330.36647 -330.36647 -0.037482878 -0.02673026 -0.041600504 -0.044117869 -330.36647 0 1691307 -330.36647 -330.36647 0.054608662 0.062221123 0.039679079 0.061925785 -330.36647 0 Loop time of 0.397669 on 1 procs for 523 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366125684 -330.36647207 -330.36647207 Force two-norm initial, final = 0.289586 0.000120048 Force max component initial, final = 0.254231 7.70629e-05 Final line search alpha, max atom move = 1 7.70629e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32196 | 0.32196 | 0.32196 | 0.0 | 80.96 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 6.95 Comm | 0.012652 | 0.012652 | 0.012652 | 0.0 | 3.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.11 Other | | 0.03487 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691307 -330.38964 -330.38964 -132.3423 25.862675 -137.16985 -285.71972 -330.38964 0 1691400 -330.39034 -330.39034 -0.51803928 4.5782934 -6.2828265 0.15041526 -330.39034 0 1691500 -330.39034 -330.39034 -0.015554933 0.058187801 -0.1818822 0.077029604 -330.39034 0 1691600 -330.39034 -330.39034 0.0073711537 0.079115481 -0.037833484 -0.019168536 -330.39034 0 1691700 -330.39034 -330.39034 0.00073279858 0.0010434624 0.00036502408 0.0007899093 -330.39034 0 1691800 -330.39034 -330.39034 -1.6235864e-09 -3.7875247e-10 -1.782444e-09 -2.7095628e-09 -330.39034 0 1691900 -330.39034 -330.39034 8.6162881e-09 1.4933721e-08 -1.6856883e-08 2.7772027e-08 -330.39034 0 1691931 -330.39034 -330.39034 1.0111132e-09 6.7615687e-09 -8.1828318e-09 4.4546027e-09 -330.39034 0 Loop time of 0.483138 on 1 procs for 624 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38963801 -330.390344415 -330.390344415 Force two-norm initial, final = 0.404224 1.45657e-11 Force max component initial, final = 0.353875 1.01338e-11 Final line search alpha, max atom move = 1 1.01338e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40252 | 0.40252 | 0.40252 | 0.0 | 83.31 Neigh | 0.020097 | 0.020097 | 0.020097 | 0.0 | 4.16 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 3.12 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04474 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1691931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691931 -330.4199 -330.4199 -140.93056 99.066552 -175.31191 -346.54631 -330.4199 0 1692000 -330.42094 -330.42094 -26.772866 -16.91397 -66.836173 3.4315452 -330.42094 0 1692100 -330.42098 -330.42098 4.0112375 -1.8440472 9.2500816 4.6276781 -330.42098 0 1692200 -330.42098 -330.42098 0.17908613 0.052367116 0.089058275 0.39583299 -330.42098 0 1692300 -330.42098 -330.42098 -0.014628235 -0.0046484989 -0.0080785286 -0.031157676 -330.42098 0 1692400 -330.42098 -330.42098 -0.0024565973 0.0023538794 -0.0073542693 -0.002369402 -330.42098 0 1692500 -330.42098 -330.42098 -0.00020531956 2.3245658e-05 -0.00041692006 -0.00022228428 -330.42098 0 1692600 -330.42098 -330.42098 -2.4938201e-05 -3.3290359e-05 -1.6002162e-05 -2.552208e-05 -330.42098 0 1692700 -330.42098 -330.42098 -2.2206365e-08 -4.2841025e-08 1.1624502e-07 -1.4002309e-07 -330.42098 0 1692756 -330.42098 -330.42098 -1.3315225e-08 -5.5254076e-09 -6.186878e-09 -2.8233388e-08 -330.42098 0 Loop time of 0.646813 on 1 procs for 825 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 = -330.419903366 -330.420979472 -330.420979472 Force two-norm initial, final = 0.508205 3.96788e-11 Force max component initial, final = 0.429158 3.49676e-11 Final line search alpha, max atom move = 1 3.49676e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52933 | 0.52933 | 0.52933 | 0.0 | 81.84 Neigh | 0.038315 | 0.038315 | 0.038315 | 0.0 | 5.92 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 3.22 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.11 Other | | 0.05746 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692756 -330.45345 -330.45345 -146.89304 151.05883 -209.34531 -382.39264 -330.45345 0 1692800 -330.45469 -330.45469 -21.387877 -46.853798 5.6578599 -22.967693 -330.45469 0 1692900 -330.45479 -330.45479 -0.28003362 -5.7228225 -8.8940728 13.776794 -330.45479 0 1693000 -330.4548 -330.4548 0.021071634 0.22279829 0.12213913 -0.28172252 -330.4548 0 1693100 -330.4548 -330.4548 -0.057914365 -0.061915609 -0.074211408 -0.037616079 -330.4548 0 1693200 -330.4548 -330.4548 -7.3771366e-07 6.0127914e-06 7.6148646e-06 -1.5840797e-05 -330.4548 0 1693300 -330.4548 -330.4548 -1.3006398e-08 1.3360746e-08 -4.805669e-08 -4.3232488e-09 -330.4548 0 1693392 -330.4548 -330.4548 2.2412512e-09 4.1829933e-09 -1.4029755e-10 2.681058e-09 -330.4548 0 Loop time of 0.504622 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.453446199 -330.454796532 -330.454796532 Force two-norm initial, final = 0.583289 6.59496e-12 Force max component initial, final = 0.473486 5.17734e-12 Final line search alpha, max atom move = 1 5.17734e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40246 | 0.40246 | 0.40246 | 0.0 | 79.75 Neigh | 0.041436 | 0.041436 | 0.041436 | 0.0 | 8.21 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.0437 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693392 -330.48604 -330.48604 -140.33933 184.6697 -235.58604 -370.10164 -330.48604 0 1693400 -330.48693 -330.48693 -127.56494 -152.09742 -90.322985 -140.2744 -330.48693 0 1693500 -330.48735 -330.48735 1.5481744 2.2855477 1.3293664 1.0296092 -330.48735 0 1693600 -330.48736 -330.48736 1.6523906 2.3466584 -0.18884387 2.7993572 -330.48736 0 1693700 -330.48736 -330.48736 1.1593149 0.028839435 1.539084 1.9100212 -330.48736 0 1693800 -330.48736 -330.48736 0.032047647 -0.033666273 0.030445478 0.099363736 -330.48736 0 1693876 -330.48736 -330.48736 -0.0040614645 -0.0044119278 -0.0084482658 0.00067580019 -330.48736 0 Loop time of 0.373448 on 1 procs for 484 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486042139 -330.487357682 -330.487357682 Force two-norm initial, final = 0.599785 1.5152e-05 Force max component initial, final = 0.458202 1.04597e-05 Final line search alpha, max atom move = 1 1.04597e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30372 | 0.30372 | 0.30372 | 0.0 | 81.33 Neigh | 0.024493 | 0.024493 | 0.024493 | 0.0 | 6.56 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 3.14 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.12 Other | | 0.03301 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693876 -330.512 -330.512 -106.47931 212.58279 -248.87026 -283.15046 -330.512 0 1693900 -330.51272 -330.51272 14.51923 10.896933 23.819236 8.8415231 -330.51272 0 1694000 -330.51284 -330.51284 3.9473027 7.0267123 0.9144496 3.9007463 -330.51284 0 1694100 -330.51284 -330.51284 0.44819502 -0.11997348 0.82307877 0.64147979 -330.51284 0 1694200 -330.51285 -330.51285 0.21628521 1.0970978 -0.15148143 -0.29676079 -330.51285 0 1694300 -330.51285 -330.51285 0.14135145 -0.26357686 0.47946164 0.20816958 -330.51285 0 1694400 -330.51285 -330.51285 0.12830395 0.40155305 0.030080524 -0.046721724 -330.51285 0 1694500 -330.51285 -330.51285 0.17829589 0.26642293 0.072829284 0.19563546 -330.51285 0 1694600 -330.51285 -330.51285 -0.065601157 0.38858647 0.018270715 -0.60366065 -330.51285 0 1694700 -330.51285 -330.51285 -0.018058735 -0.033644607 0.001736791 -0.02226839 -330.51285 0 1694800 -330.51285 -330.51285 7.7148511e-06 -4.6809554e-05 -0.00093365117 0.0010036053 -330.51285 0 1694900 -330.51285 -330.51285 -3.0627328e-06 2.2507851e-07 1.0813403e-06 -1.0494617e-05 -330.51285 0 1695000 -330.51285 -330.51285 3.0246409e-09 -8.5576843e-09 6.7413239e-09 1.0890283e-08 -330.51285 0 1695020 -330.51285 -330.51285 8.3646108e-09 6.9693703e-09 8.309153e-09 9.815309e-09 -330.51285 0 Loop time of 0.855787 on 1 procs for 1144 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.512000939 -330.512846042 -330.512846042 Force two-norm initial, final = 0.54244 2.19297e-11 Force max component initial, final = 0.350503 1.21516e-11 Final line search alpha, max atom move = 1 1.21516e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72653 | 0.72653 | 0.72653 | 0.0 | 84.90 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.67 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 3.00 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.03 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.13 Other | | 0.07943 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695020 -330.52418 -330.52418 -44.672653 235.46572 -248.21241 -121.27126 -330.52418 0 1695100 -330.52445 -330.52445 -0.88519524 -2.1078836 -1.5860842 1.038382 -330.52445 0 1695200 -330.52445 -330.52445 0.2037217 0.12716113 0.1536691 0.33033487 -330.52445 0 1695300 -330.52445 -330.52445 0.44091957 0.5016995 0.31271459 0.50834462 -330.52445 0 1695400 -330.52445 -330.52445 0.69409481 -0.034771216 0.0088327694 2.1082229 -330.52445 0 1695500 -330.52445 -330.52445 -0.022887226 -0.026279981 0.038182037 -0.080563733 -330.52445 0 1695600 -330.52445 -330.52445 -0.13234122 -0.16005 0.081289844 -0.3182635 -330.52445 0 1695700 -330.52445 -330.52445 -0.053806284 -0.05221453 -0.075815447 -0.033388876 -330.52445 0 1695787 -330.52445 -330.52445 -0.010222415 -0.032037148 -0.001997737 0.0033676403 -330.52445 0 Loop time of 0.572813 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524179114 -330.524452405 -330.524452405 Force two-norm initial, final = 0.45107 4.00688e-05 Force max component initial, final = 0.30722 3.96371e-05 Final line search alpha, max atom move = 1 3.96371e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48843 | 0.48843 | 0.48843 | 0.0 | 85.27 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 2.21 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 2.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05381 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 1695787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695787 -330.51569 -330.51569 37.549965 248.54256 -235.788 99.895335 -330.51569 0 1695800 -330.5159 -330.5159 -3.0291267 -8.447297 -1.3498508 0.70976761 -330.5159 0 1695900 -330.51593 -330.51593 -0.88869561 -3.0375613 -0.67272286 1.0441973 -330.51593 0 1696000 -330.51593 -330.51593 -1.6420755 -0.50156462 -1.6468667 -2.7777953 -330.51593 0 1696100 -330.51593 -330.51593 -0.27486929 0.1187419 -0.52365132 -0.41969844 -330.51593 0 1696200 -330.51593 -330.51593 0.00305901 0.0042953977 0.0090734716 -0.0041918391 -330.51593 0 1696300 -330.51593 -330.51593 1.7056357e-07 4.784099e-06 9.3630331e-06 -1.3635441e-05 -330.51593 0 1696400 -330.51593 -330.51593 -1.1978646e-08 9.2505438e-09 -9.2265336e-08 4.7078854e-08 -330.51593 0 1696423 -330.51593 -330.51593 4.5386898e-09 5.4073032e-09 3.5451142e-09 4.663652e-09 -330.51593 0 Loop time of 0.471628 on 1 procs for 636 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.515685625 -330.515933039 -330.515933039 Force two-norm initial, final = 0.443458 2.04412e-11 Force max component initial, final = 0.307615 6.69066e-12 Final line search alpha, max atom move = 1 6.69066e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40201 | 0.40201 | 0.40201 | 0.0 | 85.24 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 2.43 Comm | 0.014132 | 0.014132 | 0.014132 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.11 Other | | 0.04336 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696423 -330.47992 -330.47992 217.75765 315.90891 -208.88777 546.2518 -330.47992 0 1696500 -330.48252 -330.48252 -0.90356416 5.5794412 2.8310982 -11.121232 -330.48252 0 1696600 -330.48256 -330.48256 0.43058387 2.4776007 -0.16326431 -1.0225847 -330.48256 0 1696700 -330.48256 -330.48256 0.069992387 2.7336877 -1.9817597 -0.54195087 -330.48256 0 1696800 -330.48256 -330.48256 -0.06062132 -0.77511254 0.94625189 -0.35300331 -330.48256 0 1696900 -330.48256 -330.48256 -0.25847821 -0.63471353 -0.1715011 0.030780008 -330.48256 0 1697000 -330.48256 -330.48256 -0.11531305 -0.036170814 -0.28780032 -0.021968006 -330.48256 0 1697100 -330.48256 -330.48256 -0.28016061 -0.53084394 -0.1136783 -0.19595958 -330.48256 0 1697200 -330.48256 -330.48256 -0.0020308292 0.014436068 0.0023933099 -0.022921866 -330.48256 0 1697300 -330.48256 -330.48256 -0.00019375739 -9.0722667e-05 -0.00025166047 -0.00023888903 -330.48256 0 1697400 -330.48256 -330.48256 7.5478481e-07 3.3412111e-06 -4.2852272e-06 3.2083706e-06 -330.48256 0 1697500 -330.48256 -330.48256 -4.8347562e-07 -6.2127082e-07 -3.7538039e-07 -4.5377566e-07 -330.48256 0 1697600 -330.48256 -330.48256 -2.1987265e-09 6.7205153e-09 -1.3084794e-08 -2.3190079e-10 -330.48256 0 1697623 -330.48256 -330.48256 -2.7158827e-08 -2.8049211e-08 -1.7691841e-08 -3.5735428e-08 -330.48256 0 Loop time of 0.901134 on 1 procs for 1200 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 = -330.479917497 -330.482560331 -330.482560331 Force two-norm initial, final = 0.844879 6.08385e-11 Force max component initial, final = 0.676106 4.42222e-11 Final line search alpha, max atom move = 1 4.42222e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76428 | 0.76428 | 0.76428 | 0.0 | 84.81 Neigh | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.75 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 3.05 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.12 Other | | 0.08335 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 63 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 : 1697623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697623 -330.41448 -330.41448 419.49704 360.82242 -167.76495 1065.4337 -330.41448 0 1697700 -330.42255 -330.42255 -6.266574 -14.478143 -12.896345 8.5747657 -330.42255 0 1697800 -330.42273 -330.42273 1.6840284 1.3040461 2.1689291 1.5791101 -330.42273 0 1697900 -330.42273 -330.42273 0.022600999 -0.032969796 0.033866386 0.066906407 -330.42273 0 1698000 -330.42273 -330.42273 0.0055591949 -0.0088429564 -0.0023415448 0.027862086 -330.42273 0 Loop time of 0.306786 on 1 procs for 377 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 = -330.414478891 -330.422734839 -330.422734839 Force two-norm initial, final = 1.45518 5.26681e-05 Force max component initial, final = 1.31893 3.44806e-05 Final line search alpha, max atom move = 1 3.44806e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23546 | 0.23546 | 0.23546 | 0.0 | 76.75 Neigh | 0.035125 | 0.035125 | 0.035125 | 0.0 | 11.45 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.37 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.10 Other | | 0.02547 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698000 -330.32922 -330.32922 508.63867 299.87555 -120.93448 1346.9749 -330.32922 0 1698100 -330.34153 -330.34153 -19.220969 -33.702639 -7.4059966 -16.554272 -330.34153 0 1698200 -330.34161 -330.34161 -0.7588977 -2.5812704 -2.9342442 3.2388215 -330.34161 0 1698300 -330.34161 -330.34161 -0.17265268 -0.1271923 0.079605713 -0.47037144 -330.34161 0 1698400 -330.34161 -330.34161 0.00012841234 -0.002761522 0.0018726659 0.001274093 -330.34161 0 1698500 -330.34161 -330.34161 9.2627887e-06 2.8292391e-05 -1.1334436e-05 1.0830411e-05 -330.34161 0 1698529 -330.34161 -330.34161 -7.0923862e-06 -1.5607051e-05 -1.2213571e-06 -4.4487502e-06 -330.34161 0 Loop time of 0.436047 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 = -330.329224911 -330.341607876 -330.341607876 Force two-norm initial, final = 1.77774 2.03997e-08 Force max component initial, final = 1.66795 1.93351e-08 Final line search alpha, max atom move = 1 1.93351e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34842 | 0.34842 | 0.34842 | 0.0 | 79.90 Neigh | 0.034296 | 0.034296 | 0.034296 | 0.0 | 7.87 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.11 Other | | 0.03866 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698529 -330.23267 -330.23267 535.97406 210.37353 -75.988828 1473.5375 -330.23267 0 1698600 -330.24678 -330.24678 1.674453 -25.062275 55.332345 -25.246711 -330.24678 0 1698700 -330.24698 -330.24698 1.2105656 1.208201 1.3154527 1.1080433 -330.24698 0 1698800 -330.24698 -330.24698 0.1240133 0.63714423 -0.16661806 -0.098486262 -330.24698 0 1698900 -330.24698 -330.24698 -0.00053989193 -0.014800616 0.014474776 -0.0012938365 -330.24698 0 1699000 -330.24698 -330.24698 0.017943149 0.041069303 0.0030912056 0.0096689396 -330.24698 0 1699100 -330.24698 -330.24698 0.00010826369 -0.00015788083 0.00049768787 -1.5015979e-05 -330.24698 0 1699191 -330.24698 -330.24698 6.9357415e-05 8.9016554e-05 0.00062686616 -0.00050781047 -330.24698 0 Loop time of 0.527617 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.232672727 -330.246976853 -330.246976853 Force two-norm initial, final = 1.91588 1.07481e-06 Force max component initial, final = 1.82531 7.7691e-07 Final line search alpha, max atom move = 1 7.7691e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4273 | 0.4273 | 0.4273 | 0.0 | 80.99 Neigh | 0.036417 | 0.036417 | 0.036417 | 0.0 | 6.90 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.11 Other | | 0.04637 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699191 -330.13192 -330.13192 541.18955 139.42936 -32.864271 1517.0036 -330.13192 0 1699200 -330.14409 -330.14409 -416.95005 202.78372 -615.04386 -838.59002 -330.14409 0 1699300 -330.14649 -330.14649 -1.5422471 -4.826464 1.2020581 -1.0023355 -330.14649 0 1699400 -330.14659 -330.14659 3.1117338 0.53641307 5.7939494 3.0048391 -330.14659 0 1699500 -330.14659 -330.14659 0.12890012 0.11152802 0.17603419 0.099138153 -330.14659 0 1699600 -330.14659 -330.14659 -0.60421958 -0.54816521 -0.35296212 -0.91153141 -330.14659 0 1699700 -330.14659 -330.14659 -0.12394653 -0.089267238 -0.14388112 -0.13869124 -330.14659 0 1699800 -330.14659 -330.14659 -0.082229463 -0.06787554 -0.18159698 0.0027841295 -330.14659 0 1699900 -330.14659 -330.14659 -0.065717395 -0.81027908 0.086827356 0.52629954 -330.14659 0 1700000 -330.14659 -330.14659 0.00075414957 0.0054250637 0.037073656 -0.040236271 -330.14659 0 1700055 -330.14659 -330.14659 -0.00060115497 -0.0012850111 -0.0005805946 6.21408e-05 -330.14659 0 Loop time of 0.67479 on 1 procs for 864 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.131917349 -330.146587776 -330.146587776 Force two-norm initial, final = 1.95956 1.97212e-06 Force max component initial, final = 1.87985 1.59338e-06 Final line search alpha, max atom move = 1 1.59338e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 81.83 Neigh | 0.039461 | 0.039461 | 0.039461 | 0.0 | 5.85 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 3.16 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.12 Other | | 0.06084 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700055 -330.03348 -330.03348 536.01683 98.183758 5.5283241 1504.3384 -330.03348 0 1700100 -330.04708 -330.04708 -2.3996725 7.1228519 -1.8064019 -12.515468 -330.04708 0 1700200 -330.04741 -330.04741 2.4791223 1.8417956 3.3162124 2.2793591 -330.04741 0 1700300 -330.04741 -330.04741 1.3320173 0.94419659 0.3996116 2.6522436 -330.04741 0 1700400 -330.04741 -330.04741 0.20169483 0.39495456 0.25256034 -0.042430414 -330.04741 0 1700500 -330.04741 -330.04741 0.0068597006 0.031507049 -0.0028502632 -0.0080776841 -330.04741 0 1700600 -330.04741 -330.04741 0.00015178991 0.00056361464 0.00034079935 -0.00044904425 -330.04741 0 1700700 -330.04741 -330.04741 5.3564792e-05 5.7339612e-05 6.1028217e-05 4.2326547e-05 -330.04741 0 1700800 -330.04741 -330.04741 1.0671342e-06 9.4850078e-07 1.2847633e-06 9.6813844e-07 -330.04741 0 1700900 -330.04741 -330.04741 -3.3711364e-08 -4.7181881e-08 1.0182567e-07 -1.5577789e-07 -330.04741 0 1701000 -330.04741 -330.04741 -6.5467747e-08 -9.1903896e-09 -3.4104813e-08 -1.5310804e-07 -330.04741 0 1701052 -330.04741 -330.04741 -1.4690163e-09 -7.1530306e-10 -4.3419782e-09 6.5023227e-10 -330.04741 0 Loop time of 0.786043 on 1 procs for 997 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 = -330.033484506 -330.047414507 -330.047414507 Force two-norm initial, final = 1.93799 6.32001e-12 Force max component initial, final = 1.86489 5.38488e-12 Final line search alpha, max atom move = 1 5.38488e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64344 | 0.64344 | 0.64344 | 0.0 | 81.86 Neigh | 0.045033 | 0.045033 | 0.045033 | 0.0 | 5.73 Comm | 0.024589 | 0.024589 | 0.024589 | 0.0 | 3.13 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.12 Other | | 0.07185 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701052 -329.94234 -329.94234 510.21923 65.45662 28.981657 1436.2194 -329.94234 0 1701100 -329.95433 -329.95433 -5.6609356 -19.651993 16.291972 -13.622785 -329.95433 0 1701200 -329.95461 -329.95461 -3.9492543 -2.8934995 -4.6792751 -4.2749885 -329.95461 0 1701300 -329.95462 -329.95462 0.059441437 -0.16693884 -0.5523083 0.89757146 -329.95462 0 1701400 -329.95462 -329.95462 -0.019347055 -0.020052052 -0.023175916 -0.014813198 -329.95462 0 1701500 -329.95462 -329.95462 0.0037275803 0.0032449769 0.0039608028 0.0039769613 -329.95462 0 1701600 -329.95462 -329.95462 8.8990964e-06 1.3107005e-05 6.5475776e-06 7.0427068e-06 -329.95462 0 1701700 -329.95462 -329.95462 9.8182669e-09 -7.1545344e-08 4.7731868e-08 5.3268277e-08 -329.95462 0 1701720 -329.95462 -329.95462 2.8260671e-08 1.6304532e-08 1.9788333e-08 4.8689148e-08 -329.95462 0 Loop time of 0.532834 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.942339445 -329.954622188 -329.954622188 Force two-norm initial, final = 1.84753 7.01827e-11 Force max component initial, final = 1.78117 6.03725e-11 Final line search alpha, max atom move = 1 6.03725e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42901 | 0.42901 | 0.42901 | 0.0 | 80.52 Neigh | 0.039043 | 0.039043 | 0.039043 | 0.0 | 7.33 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.18 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.11 Other | | 0.04708 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701720 -329.8607 -329.8607 457.489 21.618163 33.556458 1317.2924 -329.8607 0 1701800 -329.87065 -329.87065 13.795526 19.752036 3.3453075 18.289234 -329.87065 0 1701900 -329.87075 -329.87075 -0.1015423 0.084117099 -0.18385349 -0.20489051 -329.87075 0 1702000 -329.87075 -329.87075 -0.45131273 -0.82050281 0.18659408 -0.72002945 -329.87075 0 1702100 -329.87075 -329.87075 -0.1781601 -4.1019516 0.96346707 2.6040042 -329.87075 0 1702200 -329.87076 -329.87076 -0.55209661 -0.46484785 -0.095251316 -1.0961907 -329.87076 0 1702300 -329.87076 -329.87076 -0.062528696 -0.065233856 -0.088268307 -0.034083925 -329.87076 0 1702400 -329.87076 -329.87076 -0.15590815 -0.11142029 -0.13988797 -0.21641619 -329.87076 0 1702459 -329.87076 -329.87076 -0.0020479672 0.008548029 -0.032607019 0.017915088 -329.87076 0 Loop time of 0.557502 on 1 procs for 739 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.860696578 -329.870755192 -329.870755192 Force two-norm initial, final = 1.69248 4.77618e-05 Force max component initial, final = 1.63433 4.04684e-05 Final line search alpha, max atom move = 1 4.04684e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45009 | 0.45009 | 0.45009 | 0.0 | 80.73 Neigh | 0.040838 | 0.040838 | 0.040838 | 0.0 | 7.33 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 3.19 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.11 Other | | 0.04806 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702459 -329.78865 -329.78865 391.6004 -22.905803 29.93873 1167.7683 -329.78865 0 1702500 -329.79618 -329.79618 16.993854 7.1262843 27.862163 15.993115 -329.79618 0 1702600 -329.7964 -329.7964 1.488808 -4.3952104 10.542329 -1.6806945 -329.7964 0 1702700 -329.7964 -329.7964 0.032783935 0.10529587 -0.21598765 0.20904358 -329.7964 0 1702800 -329.79641 -329.79641 -0.090851719 -0.90246609 0.24156908 0.38834186 -329.79641 0 1702900 -329.79641 -329.79641 -0.0050413601 0.0029183336 -0.17428264 0.15624022 -329.79641 0 1703000 -329.79641 -329.79641 -0.038958251 -0.030581801 -0.028439446 -0.057853505 -329.79641 0 1703100 -329.79641 -329.79641 -0.015686383 -0.014058579 -0.011596358 -0.021404211 -329.79641 0 1703200 -329.79641 -329.79641 -0.0017673401 -0.0026311548 -0.00090718356 -0.0017636819 -329.79641 0 1703300 -329.79641 -329.79641 -1.9515266e-07 7.1520083e-06 -7.051384e-06 -6.8608232e-07 -329.79641 0 1703400 -329.79641 -329.79641 -2.9171688e-08 -1.886319e-08 -2.9971514e-08 -3.8680359e-08 -329.79641 0 1703435 -329.79641 -329.79641 3.4961878e-09 -1.9877534e-09 8.0996596e-09 4.3766573e-09 -329.79641 0 Loop time of 0.708108 on 1 procs for 976 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788650222 -329.79640516 -329.79640516 Force two-norm initial, final = 1.49994 2.78751e-11 Force max component initial, final = 1.44935 1.00556e-11 Final line search alpha, max atom move = 1 1.00556e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59338 | 0.59338 | 0.59338 | 0.0 | 83.80 Neigh | 0.028829 | 0.028829 | 0.028829 | 0.0 | 4.07 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 3.04 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.12 Other | | 0.06335 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703435 -329.72587 -329.72587 327.82033 -51.079549 28.855945 1005.6846 -329.72587 0 1703500 -329.73147 -329.73147 72.177772 46.804857 80.191035 89.537423 -329.73147 0 1703600 -329.73156 -329.73156 0.48094084 2.0992544 -2.5234891 1.8670572 -329.73156 0 1703700 -329.73156 -329.73156 0.6153957 0.92369317 0.48778749 0.43470644 -329.73156 0 1703800 -329.73156 -329.73156 -0.082610665 -0.34186944 0.23902044 -0.144983 -329.73156 0 1703900 -329.73156 -329.73156 0.013104739 -0.035620828 0.097667264 -0.022732219 -329.73156 0 1704000 -329.73156 -329.73156 0.00048288193 -9.0877534e-06 0.00087513859 0.00058259496 -329.73156 0 1704042 -329.73156 -329.73156 0.0004946609 0.00019871464 0.00077752688 0.00050774118 -329.73156 0 Loop time of 0.478387 on 1 procs for 607 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.725874412 -329.73156266 -329.73156266 Force two-norm initial, final = 1.29289 1.18409e-06 Force max component initial, final = 1.24858 9.65536e-07 Final line search alpha, max atom move = 1 9.65536e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39284 | 0.39284 | 0.39284 | 0.0 | 82.12 Neigh | 0.026514 | 0.026514 | 0.026514 | 0.0 | 5.54 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 3.13 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.11 Other | | 0.04341 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704042 -329.67238 -329.67238 270.54033 -59.156429 31.658682 839.11873 -329.67238 0 1704100 -329.67626 -329.67626 -0.88885326 6.183232 -3.7919638 -5.057828 -329.67626 0 1704200 -329.67632 -329.67632 -0.70216824 -3.7099281 -0.28408866 1.887512 -329.67632 0 1704300 -329.67632 -329.67632 1.070987 1.2005091 0.34580524 1.6666465 -329.67632 0 1704400 -329.67632 -329.67632 0.094258635 0.083724786 0.11210205 0.08694907 -329.67632 0 1704500 -329.67632 -329.67632 0.00022565782 0.0016346627 0.0019420789 -0.0028997681 -329.67632 0 1704600 -329.67632 -329.67632 -6.3459577e-05 -0.0001331035 1.8122799e-05 -7.5398036e-05 -329.67632 0 1704626 -329.67632 -329.67632 3.3603732e-06 5.3609574e-06 4.5729678e-06 1.4719457e-07 -329.67632 0 Loop time of 0.447405 on 1 procs for 584 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.672377785 -329.676324949 -329.676324949 Force two-norm initial, final = 1.08013 9.96302e-09 Force max component initial, final = 1.04206 6.65989e-09 Final line search alpha, max atom move = 1 6.65989e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36028 | 0.36028 | 0.36028 | 0.0 | 80.53 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 7.39 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 3.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.12 Other | | 0.0389 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704626 -329.62847 -329.62847 218.45376 -50.113004 34.422744 671.05155 -329.62847 0 1704700 -329.63099 -329.63099 -5.9864759 0.18722517 -7.5756034 -10.571049 -329.63099 0 1704800 -329.631 -329.631 -0.54241423 -0.50299883 -1.0883382 -0.035905636 -329.631 0 1704900 -329.631 -329.631 0.16571477 0.062211069 0.46796845 -0.033035224 -329.631 0 1704966 -329.631 -329.631 0.08797741 0.090748641 0.11407952 0.059104065 -329.631 0 Loop time of 0.265812 on 1 procs for 340 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.628468309 -329.631003754 -329.631003754 Force two-norm initial, final = 0.864512 0.000208026 Force max component initial, final = 0.833538 0.000141723 Final line search alpha, max atom move = 1 0.000141723 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20765 | 0.20765 | 0.20765 | 0.0 | 78.12 Neigh | 0.026068 | 0.026068 | 0.026068 | 0.0 | 9.81 Comm | 0.0093753 | 0.0093753 | 0.0093753 | 0.0 | 3.53 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.11 Other | | 0.02238 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704966 -329.59468 -329.59468 170.68673 -25.177761 33.334956 503.90301 -329.59468 0 1705000 -329.59606 -329.59606 4.326755 11.977927 -6.4092802 7.4116182 -329.59606 0 1705100 -329.59613 -329.59613 -0.02584796 -0.11719526 0.13196884 -0.092317464 -329.59613 0 1705200 -329.59613 -329.59613 -0.048078266 -0.037547475 -0.00066645289 -0.10602087 -329.59613 0 1705300 -329.59613 -329.59613 -0.040352555 -0.032164539 0.04019875 -0.12909188 -329.59613 0 1705400 -329.59613 -329.59613 -0.0024902732 -0.0067928563 0.0011397806 -0.0018177441 -329.59613 0 1705500 -329.59613 -329.59613 -8.2168307e-05 5.912397e-05 -0.00040418066 9.8551765e-05 -329.59613 0 1705600 -329.59613 -329.59613 -3.7438537e-07 -2.9525784e-06 2.8208408e-06 -9.9141851e-07 -329.59613 0 1705700 -329.59613 -329.59613 1.060992e-08 -1.5495449e-08 6.6269742e-08 -1.8944534e-08 -329.59613 0 1705800 -329.59613 -329.59613 -2.6339851e-09 1.0423757e-08 -1.0947238e-08 -7.3784741e-09 -329.59613 0 1705822 -329.59613 -329.59613 -8.9779986e-10 -1.0522448e-09 -1.9964775e-09 3.5532278e-10 -329.59613 0 Loop time of 0.630872 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.594682592 -329.596129408 -329.596129408 Force two-norm initial, final = 0.648839 5.62569e-12 Force max component initial, final = 0.626035 2.48067e-12 Final line search alpha, max atom move = 1 2.48067e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52267 | 0.52267 | 0.52267 | 0.0 | 82.85 Neigh | 0.030328 | 0.030328 | 0.030328 | 0.0 | 4.81 Comm | 0.019697 | 0.019697 | 0.019697 | 0.0 | 3.12 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.05728 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705822 -329.57184 -329.57184 122.9301 5.76685 26.290835 336.73262 -329.57184 0 1705900 -329.5725 -329.5725 -0.20173358 0.20087854 -1.004483 0.1984037 -329.5725 0 1706000 -329.57251 -329.57251 -0.03653375 -0.01914386 -0.0038985452 -0.086558846 -329.57251 0 1706100 -329.57251 -329.57251 -0.072058502 -0.0492244 -0.082132038 -0.084819068 -329.57251 0 1706200 -329.57251 -329.57251 0.013678354 0.13432051 0.08646615 -0.1797516 -329.57251 0 1706300 -329.57251 -329.57251 0.0029990221 0.0052095281 0.0032332243 0.00055431392 -329.57251 0 1706400 -329.57251 -329.57251 4.838531e-05 -8.6811721e-05 5.0788303e-05 0.00018117935 -329.57251 0 1706500 -329.57251 -329.57251 2.8952335e-07 -6.9551051e-07 8.8983702e-08 1.4750969e-06 -329.57251 0 1706600 -329.57251 -329.57251 -1.2006914e-07 -3.6934012e-09 -2.1862612e-07 -1.378879e-07 -329.57251 0 1706608 -329.57251 -329.57251 -7.7304917e-09 7.7066748e-08 -1.3672297e-07 3.6464747e-08 -329.57251 0 Loop time of 0.591704 on 1 procs for 786 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 = -329.571842843 -329.572505697 -329.572505697 Force two-norm initial, final = 0.433674 2.01157e-10 Force max component initial, final = 0.418412 1.69904e-10 Final line search alpha, max atom move = 1 1.69904e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50051 | 0.50051 | 0.50051 | 0.0 | 84.59 Neigh | 0.015871 | 0.015871 | 0.015871 | 0.0 | 2.68 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 3.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.13 Other | | 0.05626 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1706608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706608 -329.56081 -329.56081 64.952355 17.186674 13.701544 163.96885 -329.56081 0 1706700 -329.56098 -329.56098 0.71619352 0.026119404 1.7474844 0.37497676 -329.56098 0 1706800 -329.56098 -329.56098 0.42400786 -0.43969586 0.95233991 0.75937955 -329.56098 0 1706900 -329.56098 -329.56098 0.75320745 -0.1109565 1.2708765 1.0997023 -329.56098 0 1707000 -329.56098 -329.56098 -0.028208369 -0.27139104 -0.16049156 0.34725749 -329.56098 0 1707100 -329.56098 -329.56098 -0.0057902804 -0.018232174 -0.010377292 0.011238625 -329.56098 0 1707200 -329.56098 -329.56098 -0.0019147943 -0.002386017 -0.0015814427 -0.0017769232 -329.56098 0 1707300 -329.56098 -329.56098 -6.3415855e-05 9.5440554e-05 0.00013120523 -0.00041689335 -329.56098 0 1707400 -329.56098 -329.56098 -1.5693944e-07 -2.2115969e-07 -3.1268533e-07 6.3026709e-08 -329.56098 0 1707420 -329.56098 -329.56098 -4.3011888e-08 -3.4277141e-08 -9.6539548e-08 1.7810264e-09 -329.56098 0 Loop time of 0.622398 on 1 procs for 812 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560812726 -329.560983778 -329.560983778 Force two-norm initial, final = 0.212793 2.08282e-10 Force max component initial, final = 0.203765 1.19977e-10 Final line search alpha, max atom move = 1 1.19977e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52765 | 0.52765 | 0.52765 | 0.0 | 84.78 Neigh | 0.015328 | 0.015328 | 0.015328 | 0.0 | 2.46 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 3.05 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.13 Other | | 0.05948 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1707420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707420 -329.56202 -329.56202 -6.0184259 -1.0483962 -2.4334975 -14.573384 -329.56202 0 1707500 -329.56203 -329.56203 0.46030363 -1.9040841 3.5915909 -0.30659594 -329.56203 0 1707600 -329.56203 -329.56203 -0.22117527 -0.2538959 -0.22048049 -0.18914943 -329.56203 0 1707700 -329.56203 -329.56203 0.083674231 0.027318008 0.084774882 0.1389298 -329.56203 0 1707800 -329.56203 -329.56203 -0.021924737 0.0050165982 -0.049088099 -0.02170271 -329.56203 0 1707900 -329.56203 -329.56203 0.0018386345 0.002324382 0.0010137292 0.0021777924 -329.56203 0 1708000 -329.56203 -329.56203 -1.3594216e-05 -1.5783363e-05 -1.3347003e-05 -1.1652281e-05 -329.56203 0 1708031 -329.56203 -329.56203 4.7389633e-08 -1.3038539e-06 6.4548188e-06 -5.008796e-06 -329.56203 0 Loop time of 0.437038 on 1 procs for 611 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 = -329.562019057 -329.562034951 -329.562034951 Force two-norm initial, final = 0.0248186 1.05044e-08 Force max component initial, final = 0.0181116 8.02191e-09 Final line search alpha, max atom move = 1 8.02191e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37758 | 0.37758 | 0.37758 | 0.0 | 86.40 Neigh | 0.0039499 | 0.0039499 | 0.0039499 | 0.0 | 0.90 Comm | 0.013045 | 0.013045 | 0.013045 | 0.0 | 2.98 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.13 Other | | 0.04178 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1708031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708031 -329.5754 -329.5754 -73.928172 -16.800734 -18.440776 -186.54301 -329.5754 0 1708100 -329.57563 -329.57563 13.607379 19.252016 19.181924 2.3881959 -329.57563 0 1708200 -329.57563 -329.57563 0.090400723 0.13858202 0.19809787 -0.065477715 -329.57563 0 1708300 -329.57563 -329.57563 0.061833901 0.166931 -0.018849043 0.037419742 -329.57563 0 1708400 -329.57563 -329.57563 0.068722273 0.11303378 0.0099348954 0.083198139 -329.57563 0 1708500 -329.57563 -329.57563 0.0082480603 0.011014857 0.006842271 0.0068870527 -329.57563 0 1708600 -329.57563 -329.57563 0.00058433034 6.5915868e-05 0.00048968099 0.0011973942 -329.57563 0 1708700 -329.57563 -329.57563 6.1206881e-06 4.0119546e-05 -1.606657e-07 -2.1596816e-05 -329.57563 0 1708800 -329.57563 -329.57563 1.8309488e-08 2.3545781e-06 5.3580188e-06 -7.6576684e-06 -329.57563 0 1708900 -329.57563 -329.57563 1.6564666e-09 3.8510104e-09 -5.5393892e-10 1.6723282e-09 -329.57563 0 1709000 -329.57563 -329.57563 -1.4071033e-09 1.2008254e-09 3.5522558e-09 -8.9743912e-09 -329.57563 0 1709015 -329.57563 -329.57563 8.7025634e-10 -1.1349983e-09 -2.42785e-09 6.1736173e-09 -329.57563 0 Loop time of 0.715401 on 1 procs for 984 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575404993 -329.575630246 -329.575630246 Force two-norm initial, final = 0.241935 9.25236e-12 Force max component initial, final = 0.231831 7.67234e-12 Final line search alpha, max atom move = 1 7.67234e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6085 | 0.6085 | 0.6085 | 0.0 | 85.06 Neigh | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.24 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 3.05 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.13 Other | | 0.06792 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1709015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709015 -329.60051 -329.60051 -125.33302 -2.6698119 -30.69637 -342.63288 -329.60051 0 1709100 -329.60124 -329.60124 1.4110819 0.018327308 5.457576 -1.2426577 -329.60124 0 1709200 -329.60125 -329.60125 -0.0032378102 0.76733789 -0.40548192 -0.3715694 -329.60125 0 1709300 -329.60125 -329.60125 0.70175985 1.3655123 0.75794719 -0.018179966 -329.60125 0 1709400 -329.60125 -329.60125 -0.041324291 -0.027701148 -0.06627637 -0.029995355 -329.60125 0 1709500 -329.60125 -329.60125 0.0013341508 0.00078800784 0.0015309832 0.0016834614 -329.60125 0 1709600 -329.60125 -329.60125 3.0739184e-05 2.7268608e-05 3.8065936e-05 2.6883008e-05 -329.60125 0 1709700 -329.60125 -329.60125 4.4493654e-08 1.5943585e-07 2.6807975e-07 -2.9403464e-07 -329.60125 0 1709800 -329.60125 -329.60125 -1.6169107e-07 -1.3523031e-07 -1.4905343e-07 -2.0078946e-07 -329.60125 0 1709814 -329.60125 -329.60125 4.439578e-08 5.2147072e-08 1.6840892e-08 6.4199377e-08 -329.60125 0 Loop time of 0.586321 on 1 procs for 799 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600505955 -329.601246151 -329.601246151 Force two-norm initial, final = 0.441761 1.05734e-10 Force max component initial, final = 0.425786 7.97797e-11 Final line search alpha, max atom move = 1 7.97797e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49312 | 0.49312 | 0.49312 | 0.0 | 84.10 Neigh | 0.018263 | 0.018263 | 0.018263 | 0.0 | 3.11 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.09 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.12 Other | | 0.05597 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1709814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709814 -329.63656 -329.63656 -166.16504 26.526082 -37.131237 -487.88997 -329.63656 0 1709900 -329.63806 -329.63806 -0.69408756 4.9498272 3.3304434 -10.362533 -329.63806 0 1710000 -329.63807 -329.63807 -0.74253329 -1.0792513 -0.034928342 -1.1134203 -329.63807 0 1710100 -329.63807 -329.63807 -0.50752866 -0.7652511 -0.42338093 -0.33395394 -329.63807 0 1710200 -329.63807 -329.63807 0.007506775 0.043081555 0.022353132 -0.042914362 -329.63807 0 1710300 -329.63807 -329.63807 0.018979396 0.00698949 0.046317565 0.0036311323 -329.63807 0 1710400 -329.63807 -329.63807 0.013131406 0.036080138 -0.00034809073 0.0036621712 -329.63807 0 1710500 -329.63807 -329.63807 0.0053249108 0.00090350349 0.0015635702 0.013507659 -329.63807 0 1710600 -329.63807 -329.63807 2.3885695e-07 -1.7794865e-06 2.4952716e-06 7.8577744e-10 -329.63807 0 1710700 -329.63807 -329.63807 1.7815866e-08 1.5205545e-07 3.1018284e-07 -4.0879069e-07 -329.63807 0 1710772 -329.63807 -329.63807 3.0346848e-08 3.5183373e-08 2.7471522e-08 2.8385648e-08 -329.63807 0 Loop time of 0.698117 on 1 procs for 958 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636555159 -329.638071548 -329.638071548 Force two-norm initial, final = 0.628994 6.87414e-11 Force max component initial, final = 0.606221 4.37068e-11 Final line search alpha, max atom move = 1 4.37068e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5868 | 0.5868 | 0.5868 | 0.0 | 84.06 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 3.49 Comm | 0.021497 | 0.021497 | 0.021497 | 0.0 | 3.08 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.13 Other | | 0.06443 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710772 -329.68293 -329.68293 -207.57129 46.096373 -37.59177 -631.21848 -329.68293 0 1710800 -329.68536 -329.68536 -17.433821 23.018172 -44.893576 -30.426061 -329.68536 0 1710900 -329.6855 -329.6855 -4.2163136 -1.7218066 -3.4981746 -7.4289597 -329.6855 0 1711000 -329.68551 -329.68551 -0.57185385 1.1129834 -1.9051821 -0.92336276 -329.68551 0 1711100 -329.68551 -329.68551 0.19712152 1.2223806 -0.3682309 -0.26278518 -329.68551 0 1711200 -329.68551 -329.68551 -0.041053189 -0.24359467 0.18990685 -0.069471753 -329.68551 0 1711300 -329.68551 -329.68551 -0.0059295311 0.018284383 -0.0016085818 -0.034464395 -329.68551 0 1711400 -329.68551 -329.68551 -0.0020598175 0.001899953 -0.0034614156 -0.0046179899 -329.68551 0 1711500 -329.68551 -329.68551 0.00088858209 0.00091127085 0.00086268624 0.00089178917 -329.68551 0 1711567 -329.68551 -329.68551 1.8120134e-06 2.1221132e-06 1.5259173e-06 1.7880098e-06 -329.68551 0 Loop time of 0.5909 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682932342 -329.685508965 -329.685508965 Force two-norm initial, final = 0.813475 4.28256e-09 Force max component initial, final = 0.784187 2.63558e-09 Final line search alpha, max atom move = 1 2.63558e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48913 | 0.48913 | 0.48913 | 0.0 | 82.78 Neigh | 0.028154 | 0.028154 | 0.028154 | 0.0 | 4.76 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 3.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.12 Other | | 0.0542 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 74 Dangerous builds = 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 : 1711567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711567 -329.73945 -329.73945 -253.25311 49.177451 -33.672905 -775.26388 -329.73945 0 1711600 -329.74325 -329.74325 17.845829 5.1061495 31.589967 16.84137 -329.74325 0 1711700 -329.7434 -329.7434 4.9712058 6.1950928 6.6643068 2.0542178 -329.7434 0 1711800 -329.7434 -329.7434 -0.30095133 0.41661258 -0.18191482 -1.1375517 -329.7434 0 1711900 -329.7434 -329.7434 -0.37531021 -0.47827001 -0.43739756 -0.21026304 -329.7434 0 1712000 -329.7434 -329.7434 -0.016771199 0.0023318412 -0.096797076 0.044151637 -329.7434 0 1712088 -329.7434 -329.7434 -2.7045202e-05 -0.00019747538 3.3210525e-05 8.3129244e-05 -329.7434 0 Loop time of 0.407763 on 1 procs for 521 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 = -329.739450447 -329.743403305 -329.743403305 Force two-norm initial, final = 0.99722 4.92704e-07 Force max component initial, final = 0.962948 2.45191e-07 Final line search alpha, max atom move = 1 2.45191e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32783 | 0.32783 | 0.32783 | 0.0 | 80.40 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 7.11 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 3.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.11 Other | | 0.03702 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712088 -329.80634 -329.80634 -303.09376 36.621309 -29.173403 -916.7292 -329.80634 0 1712100 -329.81115 -329.81115 194.71742 -13.470042 454.21115 143.41114 -329.81115 0 1712200 -329.81194 -329.81194 -15.447717 -6.3732731 -28.316161 -11.653717 -329.81194 0 1712300 -329.81198 -329.81198 -0.10895207 -0.15411801 -0.01511614 -0.15762207 -329.81198 0 1712400 -329.81198 -329.81198 0.13681361 0.38644666 0.080352206 -0.05635804 -329.81198 0 1712500 -329.81198 -329.81198 0.024283038 -0.0094619011 -0.039924657 0.12223567 -329.81198 0 1712512 -329.81198 -329.81198 -0.0019430583 0.012222995 0.0062758832 -0.024328053 -329.81198 0 Loop time of 0.31619 on 1 procs for 424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.80633557 -329.81197958 -329.81197958 Force two-norm initial, final = 1.17691 4.30224e-05 Force max component initial, final = 1.13838 3.0214e-05 Final line search alpha, max atom move = 1 3.0214e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25123 | 0.25123 | 0.25123 | 0.0 | 79.45 Neigh | 0.026885 | 0.026885 | 0.026885 | 0.0 | 8.50 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 3.29 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.11 Other | | 0.02726 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712512 -329.88408 -329.88408 -354.98096 8.6083574 -27.983195 -1045.568 -329.88408 0 1712600 -329.89154 -329.89154 22.971831 97.845772 -40.767436 11.837157 -329.89154 0 1712700 -329.89164 -329.89164 -0.10316514 0.46801377 -0.50051977 -0.27698941 -329.89164 0 1712800 -329.89164 -329.89164 -0.066041304 -1.1929722 0.12335358 0.87149474 -329.89164 0 1712900 -329.89164 -329.89164 -0.05606847 -0.51117849 0.59601044 -0.25303736 -329.89164 0 1713000 -329.89164 -329.89164 0.01668809 0.0094277704 0.012659726 0.027976774 -329.89164 0 1713100 -329.89164 -329.89164 0.0013608581 0.0001281948 0.0038011694 0.00015321005 -329.89164 0 1713200 -329.89164 -329.89164 3.8583535e-06 -1.2932813e-06 1.0001187e-05 2.8671545e-06 -329.89164 0 1713300 -329.89164 -329.89164 4.5759849e-07 2.5274032e-07 9.3747242e-07 1.8258272e-07 -329.89164 0 1713367 -329.89164 -329.89164 -9.4934255e-08 -3.5949869e-08 -9.7871156e-08 -1.5098174e-07 -329.89164 0 Loop time of 0.657878 on 1 procs for 855 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884078203 -329.891637142 -329.891637142 Force two-norm initial, final = 1.34132 2.28358e-10 Force max component initial, final = 1.29799 1.8746e-10 Final line search alpha, max atom move = 1 1.8746e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53258 | 0.53258 | 0.53258 | 0.0 | 80.95 Neigh | 0.042573 | 0.042573 | 0.042573 | 0.0 | 6.47 Comm | 0.021414 | 0.021414 | 0.021414 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.14 Other | | 0.06027 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713367 -329.97292 -329.97292 -401.1348 -28.914937 -28.961182 -1145.5283 -329.97292 0 1713400 -329.98199 -329.98199 12.21143 18.246768 13.299342 5.0881822 -329.98199 0 1713500 -329.98236 -329.98236 2.9191733 22.272261 -10.73697 -2.7777705 -329.98236 0 1713600 -329.98237 -329.98237 -1.4947548 0.44384392 -1.7233177 -3.2047906 -329.98237 0 1713700 -329.98237 -329.98237 -0.5694168 -0.8949519 -1.2120463 0.39874776 -329.98237 0 1713800 -329.98237 -329.98237 -0.0045232482 0.0029320443 -0.0033416689 -0.01316012 -329.98237 0 1713900 -329.98237 -329.98237 -0.00026505853 -0.00021920397 -0.00026498451 -0.00031098711 -329.98237 0 1714000 -329.98237 -329.98237 -1.3397672e-05 -1.6301628e-05 -1.3027817e-05 -1.0863571e-05 -329.98237 0 1714100 -329.98237 -329.98237 -3.1948882e-08 1.048453e-07 -1.2960312e-07 -7.1088827e-08 -329.98237 0 1714162 -329.98237 -329.98237 3.8920614e-09 3.9341223e-09 3.5211464e-09 4.2209155e-09 -329.98237 0 Loop time of 0.570535 on 1 procs for 795 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 = -329.97291508 -329.982368412 -329.982368412 Force two-norm initial, final = 1.4712 1.02404e-11 Force max component initial, final = 1.4216 5.23903e-12 Final line search alpha, max atom move = 1 5.23903e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47157 | 0.47157 | 0.47157 | 0.0 | 82.65 Neigh | 0.028737 | 0.028737 | 0.028737 | 0.0 | 5.04 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 3.14 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.12 Other | | 0.05156 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714162 -330.07173 -330.07173 -428.46645 -60.740936 -22.57314 -1202.0853 -330.07173 0 1714200 -330.08222 -330.08222 -5.5900621 -15.190312 -24.437491 22.857617 -330.08222 0 1714300 -330.0827 -330.0827 -0.84085397 -0.056184152 -1.1221436 -1.3442342 -330.0827 0 1714400 -330.0827 -330.0827 -1.399954 -0.41331892 -2.164572 -1.6219712 -330.0827 0 1714500 -330.0827 -330.0827 -0.81725392 -1.18761 -1.4777486 0.21359683 -330.0827 0 1714600 -330.0827 -330.0827 0.48947992 0.60981153 0.94394084 -0.085312623 -330.0827 0 1714700 -330.0827 -330.0827 -0.029159884 -0.015506311 -0.033430567 -0.038542774 -330.0827 0 1714800 -330.0827 -330.0827 -0.038628788 -0.033528822 -0.028379628 -0.053977915 -330.0827 0 1714900 -330.0827 -330.0827 -0.0031515044 -0.0025947473 -0.0025408298 -0.0043189359 -330.0827 0 1715000 -330.0827 -330.0827 0.00018206543 0.00017847792 0.00015196349 0.00021575488 -330.0827 0 1715045 -330.0827 -330.0827 -8.8694204e-06 -5.464323e-06 -2.0208054e-05 -9.3588387e-07 -330.0827 0 Loop time of 0.651356 on 1 procs for 883 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.07173316 -330.082701114 -330.082701114 Force two-norm initial, final = 1.54734 2.67417e-08 Force max component initial, final = 1.49123 2.50591e-08 Final line search alpha, max atom move = 1 2.50591e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53213 | 0.53213 | 0.53213 | 0.0 | 81.70 Neigh | 0.038245 | 0.038245 | 0.038245 | 0.0 | 5.87 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 3.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.12 Other | | 0.05912 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715045 -330.17689 -330.17689 -428.76784 -78.885306 0.83269432 -1208.2509 -330.17689 0 1715100 -330.18841 -330.18841 7.443958 44.777842 -13.372379 -9.0735891 -330.18841 0 1715200 -330.18867 -330.18867 -0.22055767 -0.31600691 0.23786055 -0.58352664 -330.18867 0 1715300 -330.18867 -330.18867 0.50849128 0.48211128 0.97282208 0.070540492 -330.18867 0 1715400 -330.18867 -330.18867 -0.004806637 0.012552165 0.10605514 -0.13302722 -330.18867 0 1715500 -330.18867 -330.18867 0.13056642 0.06300342 0.28365835 0.045037481 -330.18867 0 1715600 -330.18867 -330.18867 -0.35434292 -0.55978397 -0.15617523 -0.34706957 -330.18867 0 1715700 -330.18867 -330.18867 0.023760137 -0.14389309 0.10428655 0.11088694 -330.18867 0 1715800 -330.18867 -330.18867 0.04284047 0.12415695 0.035126082 -0.030761625 -330.18867 0 1715900 -330.18867 -330.18867 -0.087429364 -0.027511827 -0.13921062 -0.095565646 -330.18867 0 1716000 -330.18867 -330.18867 -0.01482158 -0.012187451 -0.017451985 -0.014825303 -330.18867 0 1716100 -330.18867 -330.18867 3.971287e-05 -0.031560612 0.024433804 0.0072459468 -330.18867 0 1716200 -330.18867 -330.18867 0.003711481 0.00063020477 0.0054311753 0.0050730631 -330.18867 0 1716300 -330.18867 -330.18867 8.6308149e-06 6.0620896e-05 -4.8689188e-05 1.3960736e-05 -330.18867 0 1716400 -330.18867 -330.18867 -5.3655644e-07 -1.7423219e-06 1.0965428e-06 -9.6389015e-07 -330.18867 0 1716500 -330.18867 -330.18867 -3.9453327e-09 -1.4221369e-08 3.0929512e-08 -2.8544142e-08 -330.18867 0 1716543 -330.18867 -330.18867 -6.0444607e-09 -5.3405099e-09 -7.4917503e-09 -5.301122e-09 -330.18867 0 Loop time of 1.03357 on 1 procs for 1498 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176894345 -330.188671706 -330.188671706 Force two-norm initial, final = 1.55887 1.50392e-11 Force max component initial, final = 1.49831 9.28655e-12 Final line search alpha, max atom move = 1 9.28655e-12 Iterations, force evaluations = 1498 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87403 | 0.87403 | 0.87403 | 0.0 | 84.56 Neigh | 0.030982 | 0.030982 | 0.030982 | 0.0 | 3.00 Comm | 0.031618 | 0.031618 | 0.031618 | 0.0 | 3.06 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.03 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.13 Other | | 0.09533 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716543 -330.28215 -330.28215 -407.50709 -98.884862 37.519963 -1161.1564 -330.28215 0 1716600 -330.29363 -330.29363 -14.049045 -13.261573 8.5021452 -37.387708 -330.29363 0 1716700 -330.29382 -330.29382 -3.1272039 -3.8014464 -1.3966788 -4.1834866 -330.29382 0 1716800 -330.29383 -330.29383 0.077703131 -1.5480251 2.659506 -0.87837148 -330.29383 0 1716900 -330.29383 -330.29383 0.65293232 0.74182426 0.5466834 0.6702893 -330.29383 0 1717000 -330.29383 -330.29383 0.041405955 0.029900205 0.050585413 0.043732247 -330.29383 0 1717100 -330.29383 -330.29383 0.048245876 0.066612395 0.023406998 0.054718235 -330.29383 0 1717200 -330.29383 -330.29383 0.027487812 0.032843916 0.019590581 0.030028939 -330.29383 0 1717253 -330.29383 -330.29383 0.0027332582 0.0029466135 0.0035415208 0.0017116403 -330.29383 0 Loop time of 0.51869 on 1 procs for 710 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282150112 -330.293826909 -330.293826909 Force two-norm initial, final = 1.50323 6.5745e-06 Force max component initial, final = 1.43938 4.38829e-06 Final line search alpha, max atom move = 1 4.38829e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41644 | 0.41644 | 0.41644 | 0.0 | 80.29 Neigh | 0.039192 | 0.039192 | 0.039192 | 0.0 | 7.56 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 3.24 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.0455 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 111 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717253 -330.37972 -330.37972 -369.0753 -135.21731 77.897693 -1049.9063 -330.37972 0 1717300 -330.38991 -330.38991 -146.09047 -109.67069 -202.55806 -126.04264 -330.38991 0 1717400 -330.39015 -330.39015 0.31523814 -0.86713151 0.87706063 0.9357853 -330.39015 0 1717500 -330.39015 -330.39015 -0.011398443 -0.015351802 -0.062647123 0.043803596 -330.39015 0 1717600 -330.39015 -330.39015 0.068954193 0.075941257 0.062538532 0.068382791 -330.39015 0 1717700 -330.39015 -330.39015 -4.1969542e-05 0.0002501373 -0.00011430352 -0.00026174241 -330.39015 0 1717800 -330.39015 -330.39015 -6.5922848e-06 -6.3906474e-06 -5.8187252e-06 -7.5674819e-06 -330.39015 0 1717900 -330.39015 -330.39015 -8.3841741e-09 -7.2339987e-09 -1.2595238e-08 -5.3232856e-09 -330.39015 0 1717901 -330.39015 -330.39015 8.0174116e-09 7.9405333e-09 6.8011608e-09 9.3105407e-09 -330.39015 0 Loop time of 0.470505 on 1 procs for 648 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379715742 -330.390149796 -330.390149796 Force two-norm initial, final = 1.36979 2.45182e-11 Force max component initial, final = 1.30104 1.15412e-11 Final line search alpha, max atom move = 1 1.15412e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3824 | 0.3824 | 0.3824 | 0.0 | 81.28 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 6.38 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 3.26 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.11 Other | | 0.04208 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717901 -330.46133 -330.46133 -302.59895 -176.29342 118.42507 -849.92849 -330.46133 0 1718000 -330.46901 -330.46901 20.590773 10.256005 18.892127 32.624188 -330.46901 0 1718100 -330.46909 -330.46909 4.1556979 7.0592611 3.6368891 1.7709436 -330.46909 0 1718200 -330.46909 -330.46909 -0.63091734 -0.86878614 -0.032380289 -0.99158559 -330.46909 0 1718300 -330.46909 -330.46909 0.21569618 0.26139289 0.29334853 0.092347114 -330.46909 0 1718400 -330.46909 -330.46909 0.17858068 0.22427028 -0.064228203 0.37569996 -330.46909 0 1718500 -330.46909 -330.46909 0.060718741 -0.011168662 0.030183659 0.16314123 -330.46909 0 1718600 -330.46909 -330.46909 0.077711074 0.16210355 0.0031008338 0.067928839 -330.46909 0 1718700 -330.46909 -330.46909 -0.012036923 -0.01336982 -0.015223856 -0.0075170937 -330.46909 0 1718800 -330.46909 -330.46909 -0.00090569629 -0.00014443384 -0.0011321756 -0.0014404794 -330.46909 0 1718900 -330.46909 -330.46909 -3.163309e-06 -5.3260505e-06 2.1044116e-06 -6.2682882e-06 -330.46909 0 1719000 -330.46909 -330.46909 -2.0075416e-05 -2.0216595e-05 -1.995282e-05 -2.0056834e-05 -330.46909 0 1719005 -330.46909 -330.46909 -4.2184634e-08 -2.5829985e-08 1.5720156e-07 -2.5792547e-07 -330.46909 0 Loop time of 0.807686 on 1 procs for 1104 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4613281 -330.469091729 -330.469091729 Force two-norm initial, final = 1.13072 2.91144e-09 Force max component initial, final = 1.05291 6.93794e-10 Final line search alpha, max atom move = 1 6.93794e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66051 | 0.66051 | 0.66051 | 0.0 | 81.78 Neigh | 0.04705 | 0.04705 | 0.04705 | 0.0 | 5.83 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 3.20 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.12 Other | | 0.0731 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 137 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719005 -330.5196 -330.5196 -192.89633 -193.31285 158.38855 -543.76469 -330.5196 0 1719100 -330.52339 -330.52339 4.7744393 12.268502 2.7620454 -0.7072293 -330.52339 0 1719200 -330.52341 -330.52341 -0.10450993 -0.61022457 0.21931423 0.077380543 -330.52341 0 1719300 -330.52341 -330.52341 0.60126016 1.2585936 0.4211121 0.12407473 -330.52341 0 1719400 -330.52341 -330.52341 0.17191643 0.25669881 0.30842088 -0.049370412 -330.52341 0 1719417 -330.52341 -330.52341 -0.0083111348 -0.038686613 0.067724318 -0.05397111 -330.52341 0 Loop time of 0.315586 on 1 procs for 412 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519600494 -330.523411721 -330.523411721 Force two-norm initial, final = 0.770506 0.000118594 Force max component initial, final = 0.673457 8.38362e-05 Final line search alpha, max atom move = 1 8.38362e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25253 | 0.25253 | 0.25253 | 0.0 | 80.02 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 7.60 Comm | 0.010316 | 0.010316 | 0.010316 | 0.0 | 3.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.12 Other | | 0.02833 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719417 -330.5505 -330.5505 -71.337677 -189.02196 193.29966 -218.29073 -330.5505 0 1719500 -330.55126 -330.55126 0.27988445 1.9133898 -1.4215879 0.34785147 -330.55126 0 1719600 -330.55128 -330.55128 0.022471715 0.14949283 -0.014276149 -0.067801538 -330.55128 0 1719700 -330.55128 -330.55128 -0.53196107 -0.59017075 -0.60322665 -0.40248581 -330.55128 0 1719800 -330.55128 -330.55128 0.2172283 0.20176296 -0.029495441 0.47941739 -330.55128 0 1719900 -330.55128 -330.55128 -0.0020984052 -0.0045052549 0.0030185252 -0.0048084857 -330.55128 0 1720000 -330.55128 -330.55128 4.506255e-06 5.2745432e-05 -6.2742445e-05 2.3515778e-05 -330.55128 0 1720100 -330.55128 -330.55128 3.3115225e-06 3.0012644e-06 3.779897e-06 3.1534061e-06 -330.55128 0 1720200 -330.55128 -330.55128 -3.7372887e-08 -4.1975552e-08 -6.8259485e-08 -1.8836231e-09 -330.55128 0 1720210 -330.55128 -330.55128 -1.8179606e-08 -7.685376e-09 -4.3542322e-08 -3.3111212e-09 -330.55128 0 Loop time of 0.647453 on 1 procs for 793 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 = -330.550502698 -330.551275882 -330.551275882 Force two-norm initial, final = 0.439771 5.5392e-11 Force max component initial, final = 0.270305 5.3897e-11 Final line search alpha, max atom move = 1 5.3897e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55823 | 0.55823 | 0.55823 | 0.0 | 86.22 Neigh | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.55 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 2.74 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.05413 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720210 -330.55583 -330.55583 -8.1360269 -210.36953 214.26911 -28.307667 -330.55583 0 1720300 -330.55594 -330.55594 0.17562105 2.4906646 -0.77132031 -1.1924811 -330.55594 0 1720400 -330.55594 -330.55594 -0.10973221 -0.041353642 -0.17884552 -0.10899748 -330.55594 0 1720500 -330.55594 -330.55594 -0.050636916 -0.052269841 -0.047569783 -0.052071123 -330.55594 0 1720600 -330.55594 -330.55594 0.013275584 -0.063058374 0.058664417 0.044220709 -330.55594 0 1720700 -330.55594 -330.55594 -0.00089037978 -0.00078821943 -0.0010175941 -0.00086532582 -330.55594 0 1720800 -330.55594 -330.55594 7.6564761e-07 6.4134207e-06 5.8364968e-07 -4.7001276e-06 -330.55594 0 1720900 -330.55594 -330.55594 1.2337955e-07 -5.1872206e-07 -1.4252063e-07 1.0313814e-06 -330.55594 0 1720979 -330.55594 -330.55594 6.5340123e-09 1.6138682e-10 5.3630043e-09 1.4077646e-08 -330.55594 0 Loop time of 0.671715 on 1 procs for 769 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 = -330.555834743 -330.555940833 -330.555940833 Force two-norm initial, final = 0.373933 2.47817e-11 Force max component initial, final = 0.265306 1.74311e-11 Final line search alpha, max atom move = 1 1.74311e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5773 | 0.5773 | 0.5773 | 0.0 | 85.94 Neigh | 0.0057502 | 0.0057502 | 0.0057502 | 0.0 | 0.86 Comm | 0.017086 | 0.017086 | 0.017086 | 0.0 | 2.54 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.0707 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1720979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720979 -330.54148 -330.54148 27.11694 -231.61049 220.97768 91.983637 -330.54148 0 1721000 -330.54168 -330.54168 -4.4699195 -10.994305 -4.5824397 2.1669862 -330.54168 0 1721100 -330.54169 -330.54169 -0.34379551 -0.13739334 -0.25494822 -0.63904498 -330.54169 0 1721200 -330.54169 -330.54169 -0.3280965 -0.25828005 -0.25676754 -0.4692419 -330.54169 0 1721300 -330.54169 -330.54169 -0.11190528 -0.13496775 -0.092574517 -0.10817358 -330.54169 0 1721400 -330.54169 -330.54169 -0.010992482 0.013562395 -0.030826511 -0.01571333 -330.54169 0 1721500 -330.54169 -330.54169 -0.00056193731 -0.00038675862 -0.00068852853 -0.00061052477 -330.54169 0 1721600 -330.54169 -330.54169 -2.8005483e-07 -1.8407455e-07 -9.5165214e-08 -5.6092473e-07 -330.54169 0 1721700 -330.54169 -330.54169 3.3476988e-09 -1.2596012e-09 4.9353258e-09 6.367372e-09 -330.54169 0 1721789 -330.54169 -330.54169 -1.1475898e-08 -6.4485957e-09 4.3325867e-10 -2.8412358e-08 -330.54169 0 Loop time of 0.561748 on 1 procs for 810 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 = -330.541479135 -330.541687624 -330.541687624 Force two-norm initial, final = 0.414267 3.6553e-11 Force max component initial, final = 0.286776 3.51779e-11 Final line search alpha, max atom move = 1 3.51779e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48682 | 0.48682 | 0.48682 | 0.0 | 86.66 Neigh | 0.0043011 | 0.0043011 | 0.0043011 | 0.0 | 0.77 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.13 Other | | 0.0532 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1721789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721789 -330.54563 -330.54563 -8.0469226 -1.4591604 4.0732418 -26.754849 -330.54563 0 1721800 -330.54564 -330.54564 -14.696348 -20.829405 -22.598891 -0.66074733 -330.54564 0 1721900 -330.54564 -330.54564 0.14785895 0.12912615 0.18113733 0.13331336 -330.54564 0 1722000 -330.54564 -330.54564 0.0013863988 0.0010052661 0.0015109398 0.0016429905 -330.54564 0 1722100 -330.54564 -330.54564 1.6600419e-05 -0.00023023019 1.8059293e-05 0.00026197215 -330.54564 0 1722200 -330.54564 -330.54564 -1.435833e-08 5.2571183e-09 -6.266295e-08 1.4330841e-08 -330.54564 0 1722217 -330.54564 -330.54564 3.853927e-10 2.2673673e-09 -1.6569123e-09 5.4572315e-10 -330.54564 0 Loop time of 0.369304 on 1 procs for 428 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 = -330.545632317 -330.545642089 -330.545642089 Force two-norm initial, final = 0.0352392 2.00702e-11 Force max component initial, final = 0.0331282 4.70052e-12 Final line search alpha, max atom move = 1 4.70052e-12 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31413 | 0.31413 | 0.31413 | 0.0 | 85.06 Neigh | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.44 Comm | 0.0094614 | 0.0094614 | 0.0094614 | 0.0 | 2.56 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.10 Other | | 0.04365 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722217 -330.51801 -330.51801 47.779621 -237.06603 213.90564 166.49925 -330.51801 0 1722300 -330.51846 -330.51846 -0.84232019 -0.42261421 -0.99707393 -1.1072724 -330.51846 0 1722400 -330.51846 -330.51846 0.19306756 0.094899653 -0.20112948 0.68543249 -330.51846 0 1722500 -330.51846 -330.51846 0.053987569 0.011429147 0.10114503 0.049388529 -330.51846 0 1722600 -330.51846 -330.51846 -0.10963071 -0.23531522 0.025020342 -0.11859725 -330.51846 0 1722700 -330.51846 -330.51846 -0.0009148922 -0.00026125842 -0.0058508486 0.0033674304 -330.51846 0 1722800 -330.51846 -330.51846 -2.7583341e-05 -0.00055575657 8.1746437e-05 0.00039126011 -330.51846 0 1722900 -330.51846 -330.51846 -7.1915585e-06 -3.7737024e-06 -2.7070639e-05 9.2696656e-06 -330.51846 0 1723000 -330.51846 -330.51846 -2.3812484e-09 8.1992804e-09 -3.7876209e-09 -1.1555405e-08 -330.51846 0 Loop time of 0.594535 on 1 procs for 783 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 = -330.51800583 -330.518464344 -330.518464344 Force two-norm initial, final = 0.451154 1.96388e-11 Force max component initial, final = 0.293536 1.43066e-11 Final line search alpha, max atom move = 1 1.43066e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50977 | 0.50977 | 0.50977 | 0.0 | 85.74 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 2.16 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 2.89 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.12 Other | | 0.0539 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723000 -330.48288 -330.48288 62.389391 -222.74139 195.66805 214.24152 -330.48288 0 1723100 -330.48354 -330.48354 0.41220079 0.88996767 0.71680392 -0.37016922 -330.48354 0 1723200 -330.48354 -330.48354 0.4881508 -0.057961859 1.1569876 0.3654267 -330.48354 0 1723300 -330.48354 -330.48354 0.78161177 0.70375483 0.23302243 1.4080581 -330.48354 0 1723400 -330.48354 -330.48354 -0.021771865 -0.069830208 0.026672131 -0.022157519 -330.48354 0 1723500 -330.48354 -330.48354 -0.0024025571 -0.002413525 -0.0019747248 -0.0028194215 -330.48354 0 1723503 -330.48354 -330.48354 -0.0010641154 -0.001332781 -0.0011159004 -0.00074366483 -330.48354 0 Loop time of 0.486557 on 1 procs for 503 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.482882773 -330.483542282 -330.483542282 Force two-norm initial, final = 0.461358 2.47515e-06 Force max component initial, final = 0.275812 1.65094e-06 Final line search alpha, max atom move = 1 1.65094e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40916 | 0.40916 | 0.40916 | 0.0 | 84.09 Neigh | 0.01483 | 0.01483 | 0.01483 | 0.0 | 3.05 Comm | 0.012165 | 0.012165 | 0.012165 | 0.0 | 2.50 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04984 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1723503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723503 -330.44549 -330.44549 72.497081 -186.98526 171.0043 233.47221 -330.44549 0 1723600 -330.4462 -330.4462 4.3519744 5.3018222 4.3369125 3.4171885 -330.4462 0 1723700 -330.4462 -330.4462 -0.55506268 -0.56459634 -0.47465139 -0.62594032 -330.4462 0 1723800 -330.4462 -330.4462 -0.3885734 -0.37865846 -0.43665919 -0.35040254 -330.4462 0 1723900 -330.4462 -330.4462 -0.006555857 0.050960184 -0.032350529 -0.038277226 -330.4462 0 1724000 -330.4462 -330.4462 -0.00016466745 0.00011728325 0.00017862995 -0.00078991556 -330.4462 0 1724100 -330.4462 -330.4462 -1.0782167e-05 -0.00022830216 0.00014084547 5.511019e-05 -330.4462 0 1724200 -330.4462 -330.4462 -2.0873886e-05 -0.00011811841 0.00017359844 -0.00011810168 -330.4462 0 1724300 -330.4462 -330.4462 4.1460662e-08 4.4991904e-08 3.1739189e-08 4.7650894e-08 -330.4462 0 1724322 -330.4462 -330.4462 -8.7303588e-09 -1.5962521e-08 -3.4508427e-09 -6.7777125e-09 -330.4462 0 Loop time of 0.70917 on 1 procs for 819 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 = -330.445488775 -330.446202869 -330.446202869 Force two-norm initial, final = 0.437176 2.42043e-11 Force max component initial, final = 0.289116 1.97732e-11 Final line search alpha, max atom move = 1 1.97732e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59717 | 0.59717 | 0.59717 | 0.0 | 84.21 Neigh | 0.022844 | 0.022844 | 0.022844 | 0.0 | 3.22 Comm | 0.019112 | 0.019112 | 0.019112 | 0.0 | 2.69 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.11 Other | | 0.06912 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 56 Dangerous builds = 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 : 1724322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724322 -330.41051 -330.41051 78.42893 -123.77076 139.39625 219.6613 -330.41051 0 1724400 -330.41111 -330.41111 -0.68306608 -0.56533719 -0.34533526 -1.1385258 -330.41111 0 1724500 -330.41111 -330.41111 -0.8710707 0.7954037 -1.0450608 -2.363555 -330.41111 0 1724600 -330.41111 -330.41111 -1.3114372 -0.018273353 -2.2567976 -1.6592405 -330.41111 0 1724700 -330.41112 -330.41112 0.16461075 -0.077611182 0.20287635 0.36856709 -330.41112 0 1724800 -330.41112 -330.41112 0.10109511 0.10694092 0.21838376 -0.022039341 -330.41112 0 1724900 -330.41112 -330.41112 0.39905354 0.46762221 0.50492605 0.22461236 -330.41112 0 1725000 -330.41112 -330.41112 0.24666585 0.19882704 0.12002073 0.42114978 -330.41112 0 1725100 -330.41112 -330.41112 -0.0069825115 -0.0090833301 -0.005251452 -0.0066127524 -330.41112 0 1725112 -330.41112 -330.41112 -0.042798502 -0.057642704 -0.038857872 -0.031894929 -330.41112 0 Loop time of 0.792606 on 1 procs for 790 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 = -330.410509795 -330.411115581 -330.411115581 Force two-norm initial, final = 0.368083 9.48189e-05 Force max component initial, final = 0.272032 7.14027e-05 Final line search alpha, max atom move = 1 7.14027e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66767 | 0.66767 | 0.66767 | 0.0 | 84.24 Neigh | 0.016009 | 0.016009 | 0.016009 | 0.0 | 2.02 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 2.27 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.09003 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 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 : 1725112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725112 -330.38196 -330.38196 78.712053 -40.595706 101.63606 175.09581 -330.38196 0 1725200 -330.38235 -330.38235 -0.31036862 -0.45836696 0.11937281 -0.5921117 -330.38235 0 1725300 -330.38235 -330.38235 -1.2997722 -1.9283274 -0.59661816 -1.3743709 -330.38235 0 1725400 -330.38235 -330.38235 0.15464925 0.13661813 0.12869628 0.19863334 -330.38235 0 1725500 -330.38235 -330.38235 0.0008304789 -0.0111543 -0.017091162 0.030736899 -330.38235 0 1725600 -330.38235 -330.38235 0.00017264619 0.00017695279 0.00017800526 0.00016298052 -330.38235 0 1725689 -330.38235 -330.38235 9.1929853e-09 8.559896e-08 -9.6119611e-08 3.8099607e-08 -330.38235 0 Loop time of 0.794019 on 1 procs for 577 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381956762 -330.382351372 -330.382351372 Force two-norm initial, final = 0.266401 1.71912e-10 Force max component initial, final = 0.216857 1.19049e-10 Final line search alpha, max atom move = 1 1.19049e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67034 | 0.67034 | 0.67034 | 0.0 | 84.42 Neigh | 0.012924 | 0.012924 | 0.012924 | 0.0 | 1.63 Comm | 0.013935 | 0.013935 | 0.013935 | 0.0 | 1.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.09616 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 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 : 1725689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725689 -330.3629 -330.3629 58.56551 16.407024 57.55255 101.73696 -330.3629 0 1725700 -330.36304 -330.36304 -25.963527 -14.708732 -41.342018 -21.83983 -330.36304 0 1725800 -330.36306 -330.36306 0.41881344 -0.045729176 1.4708763 -0.16870677 -330.36306 0 1725900 -330.36306 -330.36306 -0.077367801 -0.31292951 0.11190157 -0.031075462 -330.36306 0 1726000 -330.36306 -330.36306 -0.093831234 -0.27651122 -0.067191071 0.062208592 -330.36306 0 1726087 -330.36306 -330.36306 0.0001997855 0.0015200209 0.0016961158 -0.0026167802 -330.36306 0 Loop time of 0.29164 on 1 procs for 398 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362896608 -330.36305799 -330.36305799 Force two-norm initial, final = 0.154078 6.39184e-06 Force max component initial, final = 0.126011 3.24115e-06 Final line search alpha, max atom move = 1 3.24115e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24616 | 0.24616 | 0.24616 | 0.0 | 84.40 Neigh | 0.0093801 | 0.0093801 | 0.0093801 | 0.0 | 3.22 Comm | 0.0089223 | 0.0089223 | 0.0089223 | 0.0 | 3.06 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.12 Other | | 0.02675 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1726087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726087 -330.35489 -330.35489 6.6670329 8.713338 7.2026942 4.0850665 -330.35489 0 1726100 -330.3549 -330.3549 -0.49474522 -2.9508011 2.0320557 -0.56549021 -330.3549 0 1726200 -330.3549 -330.3549 -0.31507753 -0.47068574 0.19926771 -0.67381458 -330.3549 0 1726300 -330.3549 -330.3549 -0.026492262 0.25268325 -0.08931135 -0.24284869 -330.3549 0 1726400 -330.3549 -330.3549 -0.042628954 0.0074964274 -0.14931591 0.013932619 -330.3549 0 1726500 -330.3549 -330.3549 0.0014143396 0.0014945404 0.0025221026 0.00022637591 -330.3549 0 1726600 -330.3549 -330.3549 1.0316713e-05 -2.3022556e-05 -0.00012664214 0.00018061484 -330.3549 0 1726700 -330.3549 -330.3549 6.3580177e-08 -4.7608842e-08 3.444833e-07 -1.0613393e-07 -330.3549 0 1726800 -330.3549 -330.3549 4.5688392e-08 8.479491e-08 5.7622731e-08 -5.3524652e-09 -330.3549 0 1726819 -330.3549 -330.3549 -2.2206106e-08 -2.4426851e-08 -1.785062e-08 -2.4340848e-08 -330.3549 0 Loop time of 0.590523 on 1 procs for 732 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 = -330.354886538 -330.354903998 -330.354903998 Force two-norm initial, final = 0.0222916 5.06523e-11 Force max component initial, final = 0.0107929 3.02565e-11 Final line search alpha, max atom move = 1 3.02565e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52036 | 0.52036 | 0.52036 | 0.0 | 88.12 Neigh | 0.0028703 | 0.0028703 | 0.0028703 | 0.0 | 0.49 Comm | 0.015608 | 0.015608 | 0.015608 | 0.0 | 2.64 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.12 Other | | 0.05084 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726819 -330.35823 -330.35823 -58.419368 -29.838722 -44.678749 -100.74063 -330.35823 0 1726900 -330.35831 -330.35831 0.95364806 3.1332922 0.47191195 -0.74425999 -330.35831 0 1727000 -330.35831 -330.35831 0.69722566 0.40560591 0.75781228 0.92825878 -330.35831 0 1727100 -330.35831 -330.35831 -0.076348938 0.73674269 -0.41545933 -0.55033017 -330.35831 0 1727200 -330.35831 -330.35831 0.22303528 0.32936299 0.27285211 0.066890739 -330.35831 0 1727300 -330.35831 -330.35831 0.18116809 0.12065748 0.26133783 0.16150897 -330.35831 0 1727400 -330.35831 -330.35831 0.033498339 0.058809526 0.078462972 -0.036777482 -330.35831 0 1727500 -330.35831 -330.35831 0.12408407 0.16631718 0.17666661 0.029268436 -330.35831 0 1727600 -330.35831 -330.35831 -0.0013654099 0.006982565 -0.021274606 0.010195811 -330.35831 0 1727673 -330.35831 -330.35831 7.7149701e-05 0.00025376428 0.00029133467 -0.00031364985 -330.35831 0 Loop time of 0.647663 on 1 procs for 854 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 = -330.358230591 -330.358310235 -330.358310235 Force two-norm initial, final = 0.144165 6.96384e-07 Force max component initial, final = 0.124785 3.88509e-07 Final line search alpha, max atom move = 1 3.88509e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55984 | 0.55984 | 0.55984 | 0.0 | 86.44 Neigh | 0.0099347 | 0.0099347 | 0.0099347 | 0.0 | 1.53 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 3.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.12 Other | | 0.05744 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1727673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727673 -330.37252 -330.37252 -104.65469 -29.474213 -91.857896 -192.63197 -330.37252 0 1727700 -330.3728 -330.3728 1.6295952 23.42835 -31.524737 12.985172 -330.3728 0 1727800 -330.37285 -330.37285 2.3969995 -2.8011809 5.7902439 4.2019353 -330.37285 0 1727900 -330.37285 -330.37285 0.95769699 1.6173419 2.0236146 -0.7678655 -330.37285 0 1728000 -330.37285 -330.37285 0.58981061 1.5588849 0.54479023 -0.33424329 -330.37285 0 1728100 -330.37285 -330.37285 0.21947503 0.20005009 0.11962362 0.33875139 -330.37285 0 1728200 -330.37285 -330.37285 0.047475495 0.061069944 0.061722219 0.019634321 -330.37285 0 1728300 -330.37285 -330.37285 0.071409067 0.079700866 0.11340048 0.021125853 -330.37285 0 1728400 -330.37285 -330.37285 -0.0055910401 -0.022769695 -0.139527 0.14552358 -330.37285 0 1728500 -330.37285 -330.37285 -3.1851265e-05 0.00021814533 -2.1800865e-05 -0.00029189826 -330.37285 0 1728600 -330.37285 -330.37285 -1.5335352e-05 -1.2324703e-05 -1.5876706e-05 -1.7804646e-05 -330.37285 0 1728700 -330.37285 -330.37285 -1.7074744e-08 -1.1342095e-08 -6.6012759e-08 2.6130623e-08 -330.37285 0 1728723 -330.37285 -330.37285 5.6316719e-09 -1.1981467e-08 -1.1694845e-09 3.0045967e-08 -330.37285 0 Loop time of 0.981634 on 1 procs for 1050 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372522453 -330.372848978 -330.372848978 Force two-norm initial, final = 0.273317 5.46633e-11 Force max component initial, final = 0.238594 3.72154e-11 Final line search alpha, max atom move = 1 3.72154e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78712 | 0.78712 | 0.78712 | 0.0 | 80.18 Neigh | 0.049751 | 0.049751 | 0.049751 | 0.0 | 5.07 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.54 Output | 0.01575 | 0.01575 | 0.01575 | 0.0 | 1.60 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.10 Other | | 0.1031 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728723 -330.3962 -330.3962 -121.77615 30.009723 -132.16894 -263.16924 -330.3962 0 1728800 -330.39682 -330.39682 -2.4811299 -3.3361843 -10.038629 5.931424 -330.39682 0 1728900 -330.39684 -330.39684 0.23947742 0.22026607 0.18173769 0.31642851 -330.39684 0 1729000 -330.39684 -330.39684 -0.020995687 -0.0598866 -0.018837303 0.015736843 -330.39684 0 1729100 -330.39684 -330.39684 -0.084476435 -0.27774443 -0.012423663 0.036738792 -330.39684 0 1729126 -330.39684 -330.39684 -0.043137373 -0.055177514 -0.0011780551 -0.07305655 -330.39684 0 Loop time of 0.346998 on 1 procs for 403 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 = -330.396195204 -330.396835482 -330.396835482 Force two-norm initial, final = 0.375699 0.000116499 Force max component initial, final = 0.325928 9.04837e-05 Final line search alpha, max atom move = 1 9.04837e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28071 | 0.28071 | 0.28071 | 0.0 | 80.90 Neigh | 0.02659 | 0.02659 | 0.02659 | 0.0 | 7.66 Comm | 0.010529 | 0.010529 | 0.010529 | 0.0 | 3.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.12 Other | | 0.02869 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729126 -330.42641 -330.42641 -126.40654 103.94691 -167.93365 -315.2329 -330.42641 0 1729200 -330.42733 -330.42733 33.824981 21.835756 41.781885 37.857302 -330.42733 0 1729300 -330.42736 -330.42736 0.26659712 -2.2463389 1.195492 1.8506384 -330.42736 0 1729400 -330.42736 -330.42736 0.41138795 0.063374065 0.43125037 0.73953941 -330.42736 0 1729500 -330.42736 -330.42736 0.00031562235 0.0012049767 0.00054452201 -0.00080263166 -330.42736 0 1729600 -330.42736 -330.42736 -5.1297773e-07 -6.3674382e-07 -3.5924093e-07 -5.4294843e-07 -330.42736 0 1729700 -330.42736 -330.42736 2.5278169e-09 5.3433024e-09 1.6778884e-09 5.6225983e-10 -330.42736 0 1729735 -330.42736 -330.42736 3.2981359e-09 1.293598e-09 3.5023937e-09 5.0984161e-09 -330.42736 0 Loop time of 0.635478 on 1 procs for 609 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426413157 -330.427358428 -330.427358428 Force two-norm initial, final = 0.470715 1.11977e-11 Force max component initial, final = 0.39036 6.31418e-12 Final line search alpha, max atom move = 1 6.31418e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48783 | 0.48783 | 0.48783 | 0.0 | 76.77 Neigh | 0.033141 | 0.033141 | 0.033141 | 0.0 | 5.22 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 2.39 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.09868 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729735 -330.45966 -330.45966 -129.6093 155.88317 -200.29436 -344.41671 -330.45966 0 1729800 -330.46076 -330.46076 2.6450743 -2.1451853 5.2952151 4.7851932 -330.46076 0 1729900 -330.4608 -330.4608 0.50972257 0.19930868 0.83844606 0.49141298 -330.4608 0 1730000 -330.4608 -330.4608 0.2283779 0.30524113 0.34549515 0.034397415 -330.4608 0 1730100 -330.4608 -330.4608 -0.045968148 -0.025466992 -0.027922236 -0.084515217 -330.4608 0 1730200 -330.4608 -330.4608 0.0012423509 0.0070179498 0.0026058148 -0.0058967119 -330.4608 0 1730300 -330.4608 -330.4608 -1.3415164e-06 3.7038432e-06 -2.799394e-05 2.0265547e-05 -330.4608 0 1730400 -330.4608 -330.4608 -4.2073444e-07 -1.806162e-07 -5.3251373e-07 -5.490734e-07 -330.4608 0 1730482 -330.4608 -330.4608 -3.8581933e-09 -7.3133529e-09 -8.1669822e-10 -3.4445288e-09 -330.4608 0 Loop time of 0.616618 on 1 procs for 747 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.459659668 -330.460804334 -330.460804334 Force two-norm initial, final = 0.539625 1.33192e-11 Force max component initial, final = 0.426444 9.05143e-12 Final line search alpha, max atom move = 1 9.05143e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51276 | 0.51276 | 0.51276 | 0.0 | 83.16 Neigh | 0.028476 | 0.028476 | 0.028476 | 0.0 | 4.62 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 3.03 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.05586 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730482 -330.49165 -330.49165 -122.90842 189.76645 -226.94458 -331.54714 -330.49165 0 1730500 -330.49245 -330.49245 -9.2200438 -2.2205452 -1.2705382 -24.169048 -330.49245 0 1730600 -330.49271 -330.49271 9.8107342 5.4787157 16.013175 7.9403122 -330.49271 0 1730700 -330.49272 -330.49272 -0.98834847 0.41441103 -1.3916013 -1.9878551 -330.49272 0 1730800 -330.49272 -330.49272 -0.5658783 -0.48610918 0.15465939 -1.3661851 -330.49272 0 1730900 -330.49272 -330.49272 0.60819845 0.59293918 0.14294551 1.0887107 -330.49272 0 1731000 -330.49272 -330.49272 0.10221106 0.20847844 0.11944719 -0.021292459 -330.49272 0 1731100 -330.49273 -330.49273 0.10913322 -0.11560261 0.19165744 0.25134483 -330.49273 0 1731200 -330.49273 -330.49273 0.035176015 0.038237744 0.046878046 0.020412256 -330.49273 0 1731300 -330.49273 -330.49273 2.818005e-05 6.1903315e-05 -0.00049663638 0.00051927322 -330.49273 0 1731400 -330.49273 -330.49273 1.2587174e-06 2.0212342e-05 -1.0422888e-06 -1.5393901e-05 -330.49273 0 1731500 -330.49273 -330.49273 -9.7965311e-09 -1.9081943e-08 -1.0569397e-08 2.6174641e-10 -330.49273 0 1731530 -330.49273 -330.49273 -1.5372964e-07 -1.6839488e-07 -1.2644229e-07 -1.6635176e-07 -330.49273 0 Loop time of 0.84669 on 1 procs for 1048 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 = -330.491650979 -330.492725022 -330.492725022 Force two-norm initial, final = 0.558532 3.3514e-10 Force max component initial, final = 0.410453 2.08375e-10 Final line search alpha, max atom move = 1 2.08375e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70636 | 0.70636 | 0.70636 | 0.0 | 83.43 Neigh | 0.041251 | 0.041251 | 0.041251 | 0.0 | 4.87 Comm | 0.024953 | 0.024953 | 0.024953 | 0.0 | 2.95 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.11 Other | | 0.07294 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731530 -330.51665 -330.51665 -94.339639 217.08126 -244.54971 -255.55047 -330.51665 0 1731600 -330.51732 -330.51732 0.78312285 -4.6551313 -4.1873756 11.191875 -330.51732 0 1731700 -330.51734 -330.51734 -0.17484699 -0.082827853 -0.041273363 -0.40043977 -330.51734 0 1731800 -330.51734 -330.51734 -0.10134999 0.32248419 -0.14989485 -0.47663931 -330.51734 0 1731900 -330.51734 -330.51734 -0.0003126461 -0.00073971099 -0.00063513104 0.00043690373 -330.51734 0 1732000 -330.51734 -330.51734 -2.1049617e-07 2.1872951e-07 3.3735918e-07 -1.1875772e-06 -330.51734 0 1732052 -330.51734 -330.51734 -9.6001694e-09 -1.6552867e-08 -1.0622689e-08 -1.6249514e-09 -330.51734 0 Loop time of 0.43233 on 1 procs for 522 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.516646643 -330.517336996 -330.517336996 Force two-norm initial, final = 0.519098 2.78496e-11 Force max component initial, final = 0.316328 2.04801e-11 Final line search alpha, max atom move = 1 2.04801e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35112 | 0.35112 | 0.35112 | 0.0 | 81.22 Neigh | 0.033391 | 0.033391 | 0.033391 | 0.0 | 7.72 Comm | 0.012962 | 0.012962 | 0.012962 | 0.0 | 3.00 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.10 Other | | 0.03433 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732052 -330.52757 -330.52757 -39.525467 238.10904 -249.08174 -107.6037 -330.52757 0 1732100 -330.5278 -330.5278 9.3690741 14.295973 24.146764 -10.335515 -330.5278 0 1732200 -330.52781 -330.52781 -1.9699556 -1.1953539 -2.8488378 -1.8656749 -330.52781 0 1732300 -330.52781 -330.52781 -0.051510345 -0.11714654 -0.085349874 0.047965376 -330.52781 0 1732400 -330.52781 -330.52781 0.13285366 0.051507207 0.11354152 0.23351224 -330.52781 0 1732500 -330.52781 -330.52781 -0.0022068106 -0.004807634 9.5463178e-05 -0.0019082609 -330.52781 0 1732600 -330.52781 -330.52781 -1.2460936e-06 2.3018152e-05 -2.3597344e-05 -3.159089e-06 -330.52781 0 1732700 -330.52781 -330.52781 8.6229152e-07 1.7737358e-06 2.1798328e-07 5.9515543e-07 -330.52781 0 1732800 -330.52781 -330.52781 1.9018705e-08 1.6713197e-08 2.7302098e-08 1.3040819e-08 -330.52781 0 1732830 -330.52781 -330.52781 2.8925878e-08 -3.4125048e-08 9.0903953e-08 2.9998729e-08 -330.52781 0 Loop time of 0.740708 on 1 procs for 778 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 = -330.527570302 -330.527810355 -330.527810355 Force two-norm initial, final = 0.448212 1.26145e-10 Force max component initial, final = 0.308291 1.12543e-10 Final line search alpha, max atom move = 1 1.12543e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 82.92 Neigh | 0.043276 | 0.043276 | 0.043276 | 0.0 | 5.84 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.33 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.10 Other | | 0.06512 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 1732830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732830 -330.51759 -330.51759 43.616485 251.88497 -237.27065 116.23513 -330.51759 0 1732900 -330.51787 -330.51787 -1.2808911 1.9709263 -3.9051757 -1.9084239 -330.51787 0 1733000 -330.51787 -330.51787 0.8584209 -0.73904455 3.8491092 -0.53480195 -330.51787 0 1733100 -330.51787 -330.51787 0.25139037 0.037951253 0.31181048 0.40440936 -330.51787 0 1733200 -330.51787 -330.51787 0.11721631 -0.99232732 0.29637057 1.0476057 -330.51787 0 1733300 -330.51787 -330.51787 0.021479927 0.016245312 -0.033980643 0.082175114 -330.51787 0 1733400 -330.51787 -330.51787 0.23725956 0.16042478 0.33800502 0.21334888 -330.51787 0 1733500 -330.51787 -330.51787 -0.066931519 0.099305709 -0.043961948 -0.25613832 -330.51787 0 1733600 -330.51787 -330.51787 0.020423583 0.020440161 0.022629022 0.018201565 -330.51787 0 1733700 -330.51787 -330.51787 3.4893944e-05 0.00012759988 -9.6409856e-05 7.3491803e-05 -330.51787 0 1733800 -330.51787 -330.51787 1.4586176e-07 2.2201623e-07 -1.9222121e-07 4.0779026e-07 -330.51787 0 1733819 -330.51787 -330.51787 9.5922908e-06 1.2793556e-05 1.4728036e-05 1.2552803e-06 -330.51787 0 Loop time of 0.872765 on 1 procs for 989 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517588259 -330.517874559 -330.517874559 Force two-norm initial, final = 0.454034 2.42387e-08 Force max component initial, final = 0.311748 1.82355e-08 Final line search alpha, max atom move = 1 1.82355e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75193 | 0.75193 | 0.75193 | 0.0 | 86.16 Neigh | 0.01268 | 0.01268 | 0.01268 | 0.0 | 1.45 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 2.48 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.10 Other | | 0.08543 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 32 Dangerous builds = 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 : 1733819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733819 -330.47993 -330.47993 231.31546 324.08828 -209.70468 579.56278 -330.47993 0 1733900 -330.48279 -330.48279 -7.8671152 -6.4461841 -10.473875 -6.6812864 -330.48279 0 1734000 -330.48285 -330.48285 -3.1302933 -5.6053592 2.8415966 -6.6271172 -330.48285 0 1734100 -330.48285 -330.48285 0.14176782 -0.077408552 0.27916483 0.22354718 -330.48285 0 1734200 -330.48285 -330.48285 -0.0069790536 -0.01442375 0.14637331 -0.15288672 -330.48285 0 1734300 -330.48285 -330.48285 0.00037779485 0.00059444015 0.00029385889 0.0002450855 -330.48285 0 1734400 -330.48285 -330.48285 -8.0909015e-05 -8.8230183e-05 -0.00010309711 -5.1399748e-05 -330.48285 0 1734500 -330.48285 -330.48285 2.4003773e-06 2.3146532e-06 2.0172619e-06 2.8692169e-06 -330.48285 0 1734600 -330.48285 -330.48285 -6.6321293e-09 -1.0864934e-08 -1.0483755e-08 1.4523011e-09 -330.48285 0 1734656 -330.48285 -330.48285 1.0656041e-08 2.8048989e-08 -1.4995142e-08 1.8914275e-08 -330.48285 0 Loop time of 0.649187 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.479926332 -330.482851785 -330.482851785 Force two-norm initial, final = 0.885605 4.67223e-11 Force max component initial, final = 0.71733 3.47159e-11 Final line search alpha, max atom move = 1 3.47159e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.529 | 0.529 | 0.529 | 0.0 | 81.49 Neigh | 0.040647 | 0.040647 | 0.040647 | 0.0 | 6.26 Comm | 0.020443 | 0.020443 | 0.020443 | 0.0 | 3.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.05818 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734656 -330.41286 -330.41286 428.71172 363.68805 -167.92638 1090.3735 -330.41286 0 1734700 -330.42101 -330.42101 0.67053713 -38.633474 31.167023 9.4780629 -330.42101 0 1734800 -330.42146 -330.42146 0.88830739 1.9379634 -4.0107201 4.7376789 -330.42146 0 1734900 -330.42147 -330.42147 -1.6063734 -1.1333092 1.0059329 -4.6917439 -330.42147 0 1735000 -330.42147 -330.42147 -0.36698125 0.27142267 0.13103569 -1.5034021 -330.42147 0 1735100 -330.42147 -330.42147 0.005508208 -0.20172306 0.16054454 0.057703136 -330.42147 0 1735200 -330.42147 -330.42147 0.0093539047 0.0069796758 0.014159684 0.0069223539 -330.42147 0 1735300 -330.42147 -330.42147 -0.0013053931 -0.00083676643 -0.0024636378 -0.00061577517 -330.42147 0 1735360 -330.42147 -330.42147 -4.3045879e-06 -0.00025912268 -5.8037443e-05 0.00030424636 -330.42147 0 Loop time of 0.75937 on 1 procs for 704 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412863075 -330.421468365 -330.421468365 Force two-norm initial, final = 1.48645 5.02178e-07 Force max component initial, final = 1.3498 3.76517e-07 Final line search alpha, max atom move = 1 3.76517e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61482 | 0.61482 | 0.61482 | 0.0 | 80.96 Neigh | 0.033968 | 0.033968 | 0.033968 | 0.0 | 4.47 Comm | 0.033055 | 0.033055 | 0.033055 | 0.0 | 4.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.08 Other | | 0.0768 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735360 -330.32654 -330.32654 513.2278 298.98921 -120.96215 1361.6563 -330.32654 0 1735400 -330.3388 -330.3388 -41.307265 -30.310201 -48.943986 -44.667608 -330.3388 0 1735500 -330.33916 -330.33916 -0.64742551 -0.047142363 0.21701661 -2.1121508 -330.33916 0 1735600 -330.33917 -330.33917 0.20754208 0.47253213 0.42805485 -0.27796073 -330.33917 0 1735700 -330.33917 -330.33917 -0.17525005 -0.23296858 -0.12665727 -0.1661243 -330.33917 0 1735800 -330.33917 -330.33917 -7.7145768e-06 3.1329263e-05 1.7542178e-05 -7.2015172e-05 -330.33917 0 1735900 -330.33917 -330.33917 -2.4744297e-08 -6.3434878e-07 -3.9337279e-07 9.5348868e-07 -330.33917 0 1735994 -330.33917 -330.33917 -1.9028137e-07 -1.7435463e-07 -2.5128413e-07 -1.4520535e-07 -330.33917 0 Loop time of 0.599292 on 1 procs for 634 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 = -330.326539128 -330.339167916 -330.339167916 Force two-norm initial, final = 1.79589 4.19931e-10 Force max component initial, final = 1.68614 3.11349e-10 Final line search alpha, max atom move = 1 3.11349e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46991 | 0.46991 | 0.46991 | 0.0 | 78.41 Neigh | 0.036083 | 0.036083 | 0.036083 | 0.0 | 6.02 Comm | 0.029819 | 0.029819 | 0.029819 | 0.0 | 4.98 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.06284 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735994 -330.22931 -330.22931 538.09489 208.33221 -76.166831 1482.1193 -330.22931 0 1736000 -330.23942 -330.23942 128.78145 5.5946088 140.07393 240.6758 -330.23942 0 1736100 -330.24371 -330.24371 -1.7501739 -3.7116304 -1.2484876 -0.29040381 -330.24371 0 1736200 -330.24376 -330.24376 0.60164378 1.251687 0.6389183 -0.085673913 -330.24376 0 1736300 -330.24376 -330.24376 0.49330935 0.56777634 -0.027915088 0.9400668 -330.24376 0 1736400 -330.24376 -330.24376 -0.062721679 -0.40023075 -0.066077197 0.27814291 -330.24376 0 1736500 -330.24376 -330.24376 -0.13934284 -0.2315045 -0.056588254 -0.12993577 -330.24376 0 1736600 -330.24376 -330.24376 -0.17888389 -0.22043432 -0.1602033 -0.15601405 -330.24376 0 1736700 -330.24376 -330.24376 -0.23981428 -0.24741293 -0.22931696 -0.24271295 -330.24376 0 1736800 -330.24376 -330.24376 -0.091519325 -0.079741172 -0.12731772 -0.067499087 -330.24376 0 1736831 -330.24376 -330.24376 0.043221346 0.043772542 0.031106415 0.054785082 -330.24376 0 Loop time of 0.630674 on 1 procs for 837 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 = -330.229309565 -330.243760528 -330.243760528 Force two-norm initial, final = 1.92644 9.69111e-05 Force max component initial, final = 1.83596 6.7841e-05 Final line search alpha, max atom move = 1 6.7841e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52253 | 0.52253 | 0.52253 | 0.0 | 82.85 Neigh | 0.030819 | 0.030819 | 0.030819 | 0.0 | 4.89 Comm | 0.01975 | 0.01975 | 0.01975 | 0.0 | 3.13 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.05665 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736831 -330.12819 -330.12819 542.39707 138.10174 -32.987239 1522.0767 -330.12819 0 1736900 -330.14283 -330.14283 12.21598 18.446564 5.1919796 13.009396 -330.14283 0 1737000 -330.14294 -330.14294 0.44746541 0.78461783 -0.9796758 1.5374542 -330.14294 0 1737100 -330.14294 -330.14294 -0.58510584 -1.7251976 1.0763765 -1.1064965 -330.14294 0 1737200 -330.14294 -330.14294 0.008746755 -0.018823619 0.020223529 0.024840355 -330.14294 0 1737300 -330.14294 -330.14294 -0.0024251979 -0.013293155 0.023535927 -0.017518366 -330.14294 0 1737400 -330.14294 -330.14294 -7.0150753e-05 -9.746283e-05 -8.4838429e-05 -2.8151001e-05 -330.14294 0 1737500 -330.14294 -330.14294 -4.4741885e-05 -4.7311794e-05 -5.1210972e-05 -3.5702888e-05 -330.14294 0 1737540 -330.14294 -330.14294 4.1730119e-06 9.7598593e-06 -2.7145606e-06 5.4737372e-06 -330.14294 0 Loop time of 0.732865 on 1 procs for 709 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 = -330.128192633 -330.142939244 -330.142939244 Force two-norm initial, final = 1.96585 1.4332e-08 Force max component initial, final = 1.88616 1.21021e-08 Final line search alpha, max atom move = 1 1.21021e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56992 | 0.56992 | 0.56992 | 0.0 | 77.77 Neigh | 0.08003 | 0.08003 | 0.08003 | 0.0 | 10.92 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 2.38 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.014848 | 0.014848 | 0.014848 | 0.0 | 2.03 Other | | 0.05052 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737540 -330.02968 -330.02968 537.12477 98.648431 5.7306191 1506.9953 -330.02968 0 1737600 -330.04343 -330.04343 -63.628514 -14.150205 -55.803697 -120.93164 -330.04343 0 1737700 -330.04364 -330.04364 -2.3693702 -0.42177159 -4.6846022 -2.0017367 -330.04364 0 1737800 -330.04364 -330.04364 1.2385722 2.4285109 0.74283329 0.54437237 -330.04364 0 1737900 -330.04364 -330.04364 0.0086942299 0.068392068 -0.016136062 -0.026173316 -330.04364 0 1738000 -330.04364 -330.04364 -0.10989383 -0.34096642 -0.0094657198 0.020750644 -330.04364 0 1738100 -330.04364 -330.04364 -0.037173669 0.078856716 -0.12436926 -0.066008466 -330.04364 0 1738200 -330.04364 -330.04364 -0.082103681 -0.12094314 -0.052801352 -0.072566552 -330.04364 0 1738300 -330.04364 -330.04364 7.2759963e-05 0.0013145504 -0.0035532405 0.0024569701 -330.04364 0 1738400 -330.04364 -330.04364 -7.0168203e-07 4.2953971e-05 2.3967483e-05 -6.90265e-05 -330.04364 0 1738500 -330.04364 -330.04364 9.9477649e-08 -1.8038581e-07 2.0870721e-08 4.5794803e-07 -330.04364 0 1738589 -330.04364 -330.04364 7.7474309e-10 6.2210315e-09 -7.3254101e-10 -3.1642613e-09 -330.04364 0 Loop time of 0.849225 on 1 procs for 1049 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 = -330.029682138 -330.043638824 -330.043638824 Force two-norm initial, final = 1.94136 8.85779e-12 Force max component initial, final = 1.86821 7.71702e-12 Final line search alpha, max atom move = 1 7.71702e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68369 | 0.68369 | 0.68369 | 0.0 | 80.51 Neigh | 0.054529 | 0.054529 | 0.054529 | 0.0 | 6.42 Comm | 0.024767 | 0.024767 | 0.024767 | 0.0 | 2.92 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.11 Other | | 0.08508 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738589 -329.9387 -329.9387 510.60132 66.472988 28.938608 1436.3924 -329.9387 0 1738600 -329.94952 -329.94952 115.85912 87.445757 131.08344 129.04817 -329.94952 0 1738700 -329.95094 -329.95094 -2.125575 -1.9274523 -3.9148868 -0.53438587 -329.95094 0 1738800 -329.95096 -329.95096 -0.2768957 -0.10209227 -0.43663763 -0.29195719 -329.95096 0 1738900 -329.95096 -329.95096 -0.16656767 -0.14847224 -0.075631003 -0.27559976 -329.95096 0 1739000 -329.95096 -329.95096 -0.20144123 0.034012894 -0.28513549 -0.35320109 -329.95096 0 1739100 -329.95096 -329.95096 -0.13261526 -0.11117729 -0.26160452 -0.025063993 -329.95096 0 1739200 -329.95096 -329.95096 -0.0032279663 0.0041277205 -0.012094709 -0.0017169103 -329.95096 0 1739300 -329.95096 -329.95096 -0.00017036006 0.011615129 -0.010444165 -0.0016820445 -329.95096 0 1739400 -329.95096 -329.95096 -1.4291764e-08 1.3512725e-07 -1.9450573e-07 1.6503193e-08 -329.95096 0 1739477 -329.95096 -329.95096 -1.4863268e-07 -1.4982798e-07 -1.3612075e-07 -1.599493e-07 -329.95096 0 Loop time of 0.820223 on 1 procs for 888 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 = -329.938695368 -329.95096149 -329.95096149 Force two-norm initial, final = 1.84775 3.22127e-10 Force max component initial, final = 1.78141 1.98334e-10 Final line search alpha, max atom move = 1 1.98334e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67403 | 0.67403 | 0.67403 | 0.0 | 82.18 Neigh | 0.047029 | 0.047029 | 0.047029 | 0.0 | 5.73 Comm | 0.022631 | 0.022631 | 0.022631 | 0.0 | 2.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.11 Other | | 0.07552 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739477 -329.85731 -329.85731 456.12894 21.111373 32.387632 1314.8878 -329.85731 0 1739500 -329.86681 -329.86681 -8.9954774 -20.928321 29.044615 -35.102726 -329.86681 0 1739600 -329.8673 -329.8673 -4.1330147 15.544251 -15.293259 -12.650036 -329.8673 0 1739700 -329.86732 -329.86732 0.22465651 0.37681666 0.70147965 -0.40432678 -329.86732 0 1739800 -329.86732 -329.86732 -0.22766278 -0.6417431 0.002075767 -0.043321003 -329.86732 0 1739900 -329.86732 -329.86732 0.28060136 0.2117021 0.16488085 0.46522114 -329.86732 0 1740000 -329.86732 -329.86732 -0.0075524287 -0.0066759149 -0.00743885 -0.0085425211 -329.86732 0 1740100 -329.86732 -329.86732 -0.0004770633 0.0035915625 0.0034381449 -0.0084608973 -329.86732 0 1740200 -329.86732 -329.86732 -1.4622186e-05 -1.706879e-05 -1.6068671e-05 -1.0729097e-05 -329.86732 0 1740300 -329.86732 -329.86732 -2.8526116e-08 -2.1939096e-08 -3.4253428e-08 -2.9385824e-08 -329.86732 0 1740400 -329.86732 -329.86732 3.6300281e-09 1.1586381e-09 8.6190434e-09 1.1124028e-09 -329.86732 0 1740453 -329.86732 -329.86732 -7.776516e-09 -1.3983761e-08 -2.2518368e-09 -7.0939503e-09 -329.86732 0 Loop time of 0.991037 on 1 procs for 976 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.857309658 -329.867317164 -329.867317164 Force two-norm initial, final = 1.68932 2.00497e-11 Force max component initial, final = 1.63137 1.73588e-11 Final line search alpha, max atom move = 1 1.73588e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76319 | 0.76319 | 0.76319 | 0.0 | 77.01 Neigh | 0.094757 | 0.094757 | 0.094757 | 0.0 | 9.56 Comm | 0.028803 | 0.028803 | 0.028803 | 0.0 | 2.91 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.12 Other | | 0.1029 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740453 -329.78549 -329.78549 389.35191 -24.25226 28.309163 1163.9988 -329.78549 0 1740500 -329.79305 -329.79305 -14.794831 -22.547072 -5.94322 -15.894202 -329.79305 0 1740600 -329.79318 -329.79318 2.3543168 5.4040114 2.9848581 -1.3259192 -329.79318 0 1740700 -329.79318 -329.79318 -0.29172834 -1.0146836 0.1309642 0.0085343956 -329.79318 0 1740800 -329.79318 -329.79318 -0.11963378 -0.40876859 -0.464332 0.51419924 -329.79318 0 1740900 -329.79318 -329.79318 0.10178851 0.11989146 0.024240739 0.16123333 -329.79318 0 1741000 -329.79318 -329.79318 0.039185083 0.1277486 0.027262215 -0.03745557 -329.79318 0 1741100 -329.79318 -329.79318 0.021694454 0.077726656 0.030870357 -0.043513652 -329.79318 0 1741200 -329.79318 -329.79318 0.0013937222 -0.020706426 0.028084492 -0.0031969001 -329.79318 0 1741300 -329.79318 -329.79318 -0.00051131632 -0.00015512952 -0.00042320896 -0.00095561047 -329.79318 0 1741400 -329.79318 -329.79318 1.4343083e-08 -3.020181e-08 2.5198342e-08 4.8032716e-08 -329.79318 0 1741500 -329.79318 -329.79318 -2.7685455e-09 7.3305517e-09 4.2522265e-09 -1.9888415e-08 -329.79318 0 1741504 -329.79318 -329.79318 3.1353508e-08 3.8840381e-08 4.8852117e-08 6.3680253e-09 -329.79318 0 Loop time of 1.03642 on 1 procs for 1051 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 = -329.785485121 -329.79318063 -329.79318063 Force two-norm initial, final = 1.49508 8.75676e-11 Force max component initial, final = 1.44469 6.06497e-11 Final line search alpha, max atom move = 1 6.06497e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87139 | 0.87139 | 0.87139 | 0.0 | 84.08 Neigh | 0.034035 | 0.034035 | 0.034035 | 0.0 | 3.28 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 2.44 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.10 Other | | 0.1045 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741504 -329.72287 -329.72287 325.88751 -51.870085 27.752835 1001.7798 -329.72287 0 1741600 -329.72849 -329.72849 -20.861333 -7.8150521 -31.363927 -23.405019 -329.72849 0 1741700 -329.72851 -329.72851 0.20687998 -0.030709176 0.79275643 -0.1414073 -329.72851 0 1741800 -329.72851 -329.72851 0.12694188 0.48563933 0.085129205 -0.1899429 -329.72851 0 1741900 -329.72851 -329.72851 0.21364267 0.55564539 0.22240921 -0.13712659 -329.72851 0 1742000 -329.72851 -329.72851 0.038104464 0.010516444 0.033212621 0.070584327 -329.72851 0 1742100 -329.72851 -329.72851 0.052264245 0.012707984 0.096515982 0.047568768 -329.72851 0 1742200 -329.72851 -329.72851 0.023465731 0.058236407 0.025014753 -0.012853968 -329.72851 0 1742300 -329.72851 -329.72851 -5.5258469e-05 -0.00014096844 -0.00019823587 0.00017342891 -329.72851 0 1742400 -329.72851 -329.72851 -8.5504058e-07 -8.1381581e-07 -9.2043041e-07 -8.3087551e-07 -329.72851 0 1742448 -329.72851 -329.72851 1.458249e-09 5.7410167e-08 3.2483558e-08 -8.5518977e-08 -329.72851 0 Loop time of 0.853109 on 1 procs for 944 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 = -329.722869635 -329.728508036 -329.728508036 Force two-norm initial, final = 1.2879 2.20451e-10 Force max component initial, final = 1.24374 1.06163e-10 Final line search alpha, max atom move = 1 1.06163e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73674 | 0.73674 | 0.73674 | 0.0 | 86.36 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 3.27 Comm | 0.022028 | 0.022028 | 0.022028 | 0.0 | 2.58 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.10 Other | | 0.06542 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742448 -329.6695 -329.6695 269.43262 -58.969455 31.692953 835.57436 -329.6695 0 1742500 -329.6733 -329.6733 -13.213641 -0.75110997 -29.489793 -9.4000191 -329.6733 0 1742600 -329.67341 -329.67341 6.6893721 16.925813 8.5063559 -5.3640528 -329.67341 0 1742700 -329.67341 -329.67341 -0.26378652 0.11564748 -0.56648199 -0.34052506 -329.67341 0 1742800 -329.67341 -329.67341 -0.082992559 0.2446365 -0.2989075 -0.19470668 -329.67341 0 1742900 -329.67341 -329.67341 0.019930728 -0.020386633 0.071832657 0.0083461578 -329.67341 0 1743000 -329.67341 -329.67341 0.021938226 0.090645956 -0.011309352 -0.013521925 -329.67341 0 1743100 -329.67341 -329.67341 0.013060582 0.020574719 -0.00023798717 0.018845014 -329.67341 0 1743200 -329.67341 -329.67341 -0.012517725 -0.024969703 -3.256784e-05 -0.012550905 -329.67341 0 1743300 -329.67341 -329.67341 -0.0001984109 -0.00019610311 -0.00018236992 -0.00021675965 -329.67341 0 1743400 -329.67341 -329.67341 -3.0336828e-06 -2.8392705e-06 -2.7858837e-06 -3.475894e-06 -329.67341 0 1743500 -329.67341 -329.67341 -1.1001194e-07 -4.4771484e-08 -5.7460906e-08 -2.2780342e-07 -329.67341 0 1743563 -329.67341 -329.67341 -5.1378089e-09 -7.2263085e-09 -6.3911716e-09 -1.7959466e-09 -329.67341 0 Loop time of 1.13397 on 1 procs for 1115 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.669501983 -329.673413109 -329.673413109 Force two-norm initial, final = 1.07559 3.9416e-11 Force max component initial, final = 1.03767 1.32993e-11 Final line search alpha, max atom move = 1 1.32993e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90689 | 0.90689 | 0.90689 | 0.0 | 79.97 Neigh | 0.083648 | 0.083648 | 0.083648 | 0.0 | 7.38 Comm | 0.043653 | 0.043653 | 0.043653 | 0.0 | 3.85 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.10 Other | | 0.0984 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743563 -329.62573 -329.62573 218.31745 -49.004094 35.914816 668.04162 -329.62573 0 1743600 -329.62817 -329.62817 -5.9429715 -36.345802 -9.306296 27.823184 -329.62817 0 1743700 -329.62824 -329.62824 0.70956228 0.63420787 0.9543025 0.54017647 -329.62824 0 1743800 -329.62824 -329.62824 -0.08188899 0.31508919 -0.15529183 -0.40546433 -329.62824 0 1743900 -329.62824 -329.62824 0.0059046025 0.010616697 0.013487933 -0.0063908224 -329.62824 0 1744000 -329.62824 -329.62824 0.00037083499 0.00082583699 0.00016130108 0.00012536689 -329.62824 0 1744100 -329.62824 -329.62824 1.6486038e-07 2.9206756e-06 -2.3446148e-06 -8.1479606e-08 -329.62824 0 1744199 -329.62824 -329.62824 -1.0996397e-07 -1.4176326e-07 -1.0118714e-07 -8.6941515e-08 -329.62824 0 Loop time of 0.52758 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.625728332 -329.628240333 -329.628240333 Force two-norm initial, final = 0.860665 2.42936e-10 Force max component initial, final = 0.829807 1.76142e-10 Final line search alpha, max atom move = 1 1.76142e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43119 | 0.43119 | 0.43119 | 0.0 | 81.73 Neigh | 0.028831 | 0.028831 | 0.028831 | 0.0 | 5.46 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.12 Other | | 0.04979 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1744199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744199 -329.59211 -329.59211 171.23029 -23.529263 35.895371 501.32475 -329.59211 0 1744200 -329.59222 -329.59222 -167.80917 -244.2212 -210.79377 -48.41255 -329.59222 0 1744300 -329.59354 -329.59354 -4.1583749 -6.2592697 -10.297952 4.0820975 -329.59354 0 1744400 -329.59355 -329.59355 0.77431097 0.66887445 -0.84901503 2.5030735 -329.59355 0 1744500 -329.59355 -329.59355 0.25930699 0.49885513 -0.34204785 0.62111369 -329.59355 0 1744600 -329.59355 -329.59355 -0.032614984 -0.014531986 -0.006217984 -0.077094981 -329.59355 0 1744700 -329.59355 -329.59355 -0.0081137983 -0.010444237 -0.023940909 0.010043751 -329.59355 0 1744800 -329.59355 -329.59355 -0.0018717189 -0.0004845824 -0.00079885064 -0.0043317237 -329.59355 0 1744900 -329.59355 -329.59355 -0.00014652878 -0.00096329457 0.00022708076 0.00029662746 -329.59355 0 1745000 -329.59355 -329.59355 1.2961203e-07 1.9166621e-06 5.2878013e-06 -6.8156273e-06 -329.59355 0 1745052 -329.59355 -329.59355 -1.7006011e-08 -3.110695e-08 -3.5185953e-08 1.527487e-08 -329.59355 0 Loop time of 0.874249 on 1 procs for 853 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.592114979 -329.593547859 -329.593547859 Force two-norm initial, final = 0.645668 6.75736e-11 Force max component initial, final = 0.622839 4.37197e-11 Final line search alpha, max atom move = 1 4.37197e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72758 | 0.72758 | 0.72758 | 0.0 | 83.22 Neigh | 0.06293 | 0.06293 | 0.06293 | 0.0 | 7.20 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 2.47 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.0611 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745052 -329.5695 -329.5695 123.57467 7.4253062 29.112273 334.18643 -329.5695 0 1745100 -329.57014 -329.57014 -4.5516147 -7.5224227 -2.0379556 -4.0944657 -329.57014 0 1745200 -329.57016 -329.57016 -0.72635561 -0.66847844 -1.5582762 0.0476878 -329.57016 0 1745300 -329.57016 -329.57016 0.17019215 -0.56306887 1.2084119 -0.1347666 -329.57016 0 1745400 -329.57016 -329.57016 0.018867296 0.063932868 -0.16578818 0.1584572 -329.57016 0 1745500 -329.57016 -329.57016 0.0031641647 -0.024155464 0.023800589 0.0098473695 -329.57016 0 1745507 -329.57016 -329.57016 -0.074136002 -0.078087862 -0.059448816 -0.084871329 -329.57016 0 Loop time of 0.382338 on 1 procs for 455 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 = -329.569504336 -329.57015754 -329.57015754 Force two-norm initial, final = 0.430732 0.000161461 Force max component initial, final = 0.415253 0.00010546 Final line search alpha, max atom move = 1 0.00010546 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30842 | 0.30842 | 0.30842 | 0.0 | 80.67 Neigh | 0.026021 | 0.026021 | 0.026021 | 0.0 | 6.81 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 3.19 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.12 Other | | 0.03515 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745507 -329.55875 -329.55875 64.449284 17.610564 15.176406 160.56088 -329.55875 0 1745600 -329.55892 -329.55892 -0.29206976 0.2271375 -0.39240267 -0.71094411 -329.55892 0 1745700 -329.55892 -329.55892 -0.34723496 -0.25856019 -0.36877587 -0.41436881 -329.55892 0 1745800 -329.55892 -329.55892 -0.26575126 -0.27242402 -0.44760626 -0.0772235 -329.55892 0 1745900 -329.55892 -329.55892 -0.0073247034 -0.048360742 -0.082716616 0.10910325 -329.55892 0 1746000 -329.55892 -329.55892 0.0019621076 0.0017908327 0.0056148887 -0.0015193986 -329.55892 0 1746100 -329.55892 -329.55892 0.00018927404 -0.0019772023 -0.00097867493 0.0035236994 -329.55892 0 1746200 -329.55892 -329.55892 0.00014287041 0.00022964209 7.597371e-05 0.00012299544 -329.55892 0 1746202 -329.55892 -329.55892 1.8342002e-05 -0.00019445302 -0.00028298744 0.00053246646 -329.55892 0 Loop time of 0.644483 on 1 procs for 695 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.558750886 -329.558915812 -329.558915812 Force two-norm initial, final = 0.208687 7.97251e-07 Force max component initial, final = 0.199533 6.61716e-07 Final line search alpha, max atom move = 1 6.61716e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54072 | 0.54072 | 0.54072 | 0.0 | 83.90 Neigh | 0.008496 | 0.008496 | 0.008496 | 0.0 | 1.32 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 2.31 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.0796 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1746202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746202 -329.56026 -329.56026 -7.8680733 -1.7113004 -3.0649287 -18.827991 -329.56026 0 1746300 -329.56028 -329.56028 -0.47588454 0.62119274 -0.5929341 -1.4559123 -329.56028 0 1746400 -329.56028 -329.56028 -0.5034921 0.42564254 -0.87273112 -1.0633877 -329.56028 0 1746500 -329.56028 -329.56028 0.19197864 0.54817803 0.0079568909 0.019800999 -329.56028 0 1746600 -329.56028 -329.56028 0.01049714 0.0957401 0.041803812 -0.10605249 -329.56028 0 1746700 -329.56028 -329.56028 0.00010988676 -0.0018828921 0.0014935711 0.00071898123 -329.56028 0 1746800 -329.56028 -329.56028 6.9603846e-07 -3.1413558e-06 -2.7446144e-06 7.9740855e-06 -329.56028 0 1746900 -329.56028 -329.56028 9.83322e-08 5.3540614e-07 -1.290725e-07 -1.1133704e-07 -329.56028 0 1747000 -329.56028 -329.56028 -7.4114797e-09 -3.4840391e-09 -7.015983e-08 5.140943e-08 -329.56028 0 1747019 -329.56028 -329.56028 2.632355e-09 2.5713554e-09 6.0621167e-09 -7.3640698e-10 -329.56028 0 Loop time of 0.681676 on 1 procs for 817 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 = -329.560260004 -329.560276921 -329.560276921 Force two-norm initial, final = 0.0293416 9.26806e-12 Force max component initial, final = 0.0233994 7.53395e-12 Final line search alpha, max atom move = 1 7.53395e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.603 | 0.603 | 0.603 | 0.0 | 88.46 Neigh | 0.0040762 | 0.0040762 | 0.0040762 | 0.0 | 0.60 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.11 Other | | 0.05611 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1747019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747019 -329.57396 -329.57396 -76.642427 -17.592491 -21.028052 -191.30674 -329.57396 0 1747100 -329.5742 -329.5742 0.24556817 0.40947619 0.55780991 -0.23058159 -329.5742 0 1747200 -329.5742 -329.5742 0.17877225 0.15369485 0.41183696 -0.029215062 -329.5742 0 1747300 -329.5742 -329.5742 0.11813633 0.22239295 0.14616222 -0.014146174 -329.5742 0 1747400 -329.5742 -329.5742 -0.0046304503 0.05164585 -0.0094422674 -0.056094934 -329.5742 0 1747500 -329.5742 -329.5742 -0.0048090765 -0.0055380382 -0.0043704968 -0.0045186946 -329.5742 0 1747600 -329.5742 -329.5742 -2.9254522e-05 -0.00028038008 -4.5914409e-05 0.00023853093 -329.5742 0 1747700 -329.5742 -329.5742 -2.3743799e-06 -2.7366669e-06 -1.5952319e-06 -2.7912409e-06 -329.5742 0 1747763 -329.5742 -329.5742 2.8021394e-07 2.9808454e-07 2.8394385e-07 2.5861342e-07 -329.5742 0 Loop time of 0.619612 on 1 procs for 744 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 = -329.573963988 -329.574200627 -329.574200627 Force two-norm initial, final = 0.248402 6.29158e-10 Force max component initial, final = 0.237754 3.7043e-10 Final line search alpha, max atom move = 1 3.7043e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51781 | 0.51781 | 0.51781 | 0.0 | 83.57 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 2.43 Comm | 0.016535 | 0.016535 | 0.016535 | 0.0 | 2.67 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.06945 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1747763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747763 -329.5994 -329.5994 -128.22328 -3.1014007 -34.095927 -347.4725 -329.5994 0 1747800 -329.60012 -329.60012 2.1096849 -6.1362931 -3.8325003 16.297848 -329.60012 0 1747900 -329.60014 -329.60014 2.6263683 1.0238675 1.4271621 5.4280755 -329.60014 0 1748000 -329.60016 -329.60016 0.47101031 1.5079533 0.15049891 -0.24542126 -329.60016 0 1748100 -329.60016 -329.60016 -0.023517252 -0.023487524 0.052326227 -0.099390458 -329.60016 0 1748176 -329.60016 -329.60016 -0.001146941 -0.0012457823 -0.0013944997 -0.00080054111 -329.60016 0 Loop time of 0.307187 on 1 procs for 413 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.599395415 -329.600157113 -329.600157113 Force two-norm initial, final = 0.448339 5.95455e-06 Force max component initial, final = 0.431803 1.73277e-06 Final line search alpha, max atom move = 1 1.73277e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23966 | 0.23966 | 0.23966 | 0.0 | 78.02 Neigh | 0.030667 | 0.030667 | 0.030667 | 0.0 | 9.98 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 3.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.11 Other | | 0.02619 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748176 -329.63579 -329.63579 -168.77111 26.2127 -39.955558 -492.57047 -329.63579 0 1748200 -329.63725 -329.63725 -1.6150603 19.800938 -46.759836 22.113716 -329.63725 0 1748300 -329.63733 -329.63733 -0.31449007 -2.2475741 0.47702527 0.82707859 -329.63733 0 1748400 -329.63733 -329.63733 0.1878061 0.81714881 -0.42466642 0.1709359 -329.63733 0 1748500 -329.63733 -329.63733 -0.32051222 0.38341494 -1.0847744 -0.26017721 -329.63733 0 1748600 -329.63733 -329.63733 -0.0026352424 0.017794397 0.0047157984 -0.030415922 -329.63733 0 1748700 -329.63733 -329.63733 0.012942513 0.0059144675 0.013965261 0.018947809 -329.63733 0 1748800 -329.63733 -329.63733 -0.00094076742 -0.0003571832 -0.0040521242 0.0015870052 -329.63733 0 1748900 -329.63733 -329.63733 -6.0849233e-07 8.2134757e-06 -9.9195141e-06 -1.1943861e-07 -329.63733 0 1748975 -329.63733 -329.63733 -1.2059841e-08 -1.3605494e-08 -1.2406953e-08 -1.0167076e-08 -329.63733 0 Loop time of 1.04828 on 1 procs for 799 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635786506 -329.63733275 -329.63733275 Force two-norm initial, final = 0.635224 6.33224e-11 Force max component initial, final = 0.61204 1.69015e-11 Final line search alpha, max atom move = 1 1.69015e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88778 | 0.88778 | 0.88778 | 0.0 | 84.69 Neigh | 0.020261 | 0.020261 | 0.020261 | 0.0 | 1.93 Comm | 0.032408 | 0.032408 | 0.032408 | 0.0 | 3.09 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.1069 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748975 -329.68251 -329.68251 -209.61923 45.731007 -38.976949 -635.61174 -329.68251 0 1749000 -329.68497 -329.68497 -3.0207944 -3.1091904 24.176105 -30.129298 -329.68497 0 1749100 -329.68512 -329.68512 -2.468505 -12.658307 7.9200299 -2.6672378 -329.68512 0 1749200 -329.68513 -329.68513 0.5523329 0.92808658 0.87449443 -0.14558231 -329.68513 0 1749300 -329.68513 -329.68513 0.13721511 0.53544548 -0.22987705 0.10607692 -329.68513 0 1749400 -329.68513 -329.68513 0.096992429 0.22890728 -0.014239082 0.076309087 -329.68513 0 1749500 -329.68513 -329.68513 0.18431864 0.19690194 0.14863558 0.2074184 -329.68513 0 1749600 -329.68513 -329.68513 0.11743911 0.11449251 0.069603843 0.16822097 -329.68513 0 1749700 -329.68513 -329.68513 0.27558387 0.26958688 0.28050225 0.27666247 -329.68513 0 1749800 -329.68513 -329.68513 -0.03909649 -0.025563024 -0.035858655 -0.055867791 -329.68513 0 1749900 -329.68513 -329.68513 -0.0004960792 -0.00083554417 0.00088280258 -0.001535496 -329.68513 0 1750000 -329.68513 -329.68513 -9.8732481e-06 -1.0395169e-05 -2.6372572e-05 7.1479969e-06 -329.68513 0 1750100 -329.68513 -329.68513 -7.9714073e-09 2.6239995e-08 3.0673346e-08 -8.0827563e-08 -329.68513 0 1750125 -329.68513 -329.68513 6.6810322e-08 1.0170256e-07 6.0126832e-09 9.2715724e-08 -329.68513 0 Loop time of 1.05621 on 1 procs for 1150 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.68251487 -329.68512747 -329.68512747 Force two-norm initial, final = 0.819153 2.95388e-10 Force max component initial, final = 0.789646 1.26311e-10 Final line search alpha, max atom move = 1 1.26311e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84403 | 0.84403 | 0.84403 | 0.0 | 79.91 Neigh | 0.050149 | 0.050149 | 0.050149 | 0.0 | 4.75 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 2.91 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.11 Other | | 0.1299 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750125 -329.73938 -329.73938 -254.57167 49.037107 -33.504052 -779.24806 -329.73938 0 1750200 -329.74334 -329.74334 5.4328126 0.80130311 6.6178329 8.879302 -329.74334 0 1750300 -329.74337 -329.74337 -0.43056 -0.89051168 3.9213901 -4.3225584 -329.74337 0 1750400 -329.74338 -329.74338 -0.15684708 -0.45799414 -0.0086779514 -0.0038691473 -329.74338 0 1750500 -329.74338 -329.74338 0.040997284 -0.51706184 1.2228657 -0.58281196 -329.74338 0 1750600 -329.74338 -329.74338 0.017637795 0.021128925 0.011471038 0.020313421 -329.74338 0 1750700 -329.74338 -329.74338 4.6654914e-05 -0.00039247851 0.00031941483 0.00021302842 -329.74338 0 1750800 -329.74338 -329.74338 2.5409542e-05 1.2429671e-05 3.9503161e-05 2.4295795e-05 -329.74338 0 1750884 -329.74338 -329.74338 -1.0814639e-07 -1.0515048e-07 -1.1926779e-07 -1.000209e-07 -329.74338 0 Loop time of 0.801264 on 1 procs for 759 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.739382799 -329.743375535 -329.743375535 Force two-norm initial, final = 1.00229 2.34105e-10 Force max component initial, final = 0.967897 1.48111e-10 Final line search alpha, max atom move = 1 1.48111e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66624 | 0.66624 | 0.66624 | 0.0 | 83.15 Neigh | 0.029103 | 0.029103 | 0.029103 | 0.0 | 3.63 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 2.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.08509 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750884 -329.8066 -329.8066 -303.86126 36.653441 -27.953542 -920.28369 -329.8066 0 1750900 -329.81167 -329.81167 13.74789 4.7754536 -1.6794335 38.14765 -329.81167 0 1751000 -329.81226 -329.81226 -18.743483 -7.2362033 -30.286273 -18.707971 -329.81226 0 1751100 -329.81229 -329.81229 0.23814189 0.89080617 0.26237299 -0.43875349 -329.81229 0 1751200 -329.81229 -329.81229 0.52706693 1.6022763 1.0182514 -1.0393269 -329.81229 0 1751300 -329.81229 -329.81229 0.036090596 0.041304862 -0.070506824 0.13747375 -329.81229 0 1751400 -329.81229 -329.81229 -0.063134149 -0.11384086 -0.044099211 -0.031462382 -329.81229 0 1751500 -329.81229 -329.81229 -0.00021982923 -0.0009958389 0.0010839252 -0.00074757404 -329.81229 0 1751600 -329.81229 -329.81229 1.4560756e-06 -4.5890663e-07 5.8043594e-05 -5.3216461e-05 -329.81229 0 1751700 -329.81229 -329.81229 -4.4679332e-09 -1.4616935e-08 -1.2434309e-08 1.3647444e-08 -329.81229 0 1751754 -329.81229 -329.81229 3.4539939e-09 1.9279705e-09 3.8058874e-09 4.6281237e-09 -329.81229 0 Loop time of 0.765192 on 1 procs for 870 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.806598795 -329.812285941 -329.812285941 Force two-norm initial, final = 1.18141 8.97313e-12 Force max component initial, final = 1.1428 5.74785e-12 Final line search alpha, max atom move = 1 5.74785e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6106 | 0.6106 | 0.6106 | 0.0 | 79.80 Neigh | 0.039402 | 0.039402 | 0.039402 | 0.0 | 5.15 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 3.02 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.11 Other | | 0.09102 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751754 -329.88465 -329.88465 -355.61395 8.3124143 -26.438555 -1048.7157 -329.88465 0 1751800 -329.89205 -329.89205 -1.7560008 -6.9056658 -4.1564296 5.794093 -329.89205 0 1751900 -329.89225 -329.89225 -0.99968357 -1.3709202 -2.4790825 0.85095205 -329.89225 0 1752000 -329.89226 -329.89226 1.2263325 2.8698076 -0.50797989 1.3171699 -329.89226 0 1752100 -329.89226 -329.89226 0.90642558 1.4150717 -0.45371321 1.7579183 -329.89226 0 1752200 -329.89226 -329.89226 -0.00062084994 -0.063747777 0.045549319 0.016335908 -329.89226 0 1752300 -329.89226 -329.89226 -2.4700345e-05 0.00017693119 -0.00014562057 -0.00010541165 -329.89226 0 1752348 -329.89226 -329.89226 -1.7905111e-05 -2.3676351e-05 -7.6209283e-06 -2.2418054e-05 -329.89226 0 Loop time of 0.877437 on 1 procs for 594 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.884650871 -329.892257396 -329.892257396 Force two-norm initial, final = 1.34531 4.3101e-08 Force max component initial, final = 1.3019 2.93777e-08 Final line search alpha, max atom move = 1 2.93777e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71434 | 0.71434 | 0.71434 | 0.0 | 81.41 Neigh | 0.045121 | 0.045121 | 0.045121 | 0.0 | 5.14 Comm | 0.017441 | 0.017441 | 0.017441 | 0.0 | 1.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.07 Other | | 0.09978 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752348 -329.9738 -329.9738 -402.34707 -30.437678 -27.948303 -1148.6552 -329.9738 0 1752400 -329.98306 -329.98306 -19.765291 -35.716847 88.235244 -111.81427 -329.98306 0 1752500 -329.98331 -329.98331 0.058371686 -2.0474213 2.3431112 -0.12057484 -329.98331 0 1752600 -329.98331 -329.98331 -0.41070625 0.25590666 -2.2219798 0.73395437 -329.98331 0 1752700 -329.98331 -329.98331 -0.0001349267 -0.0013432052 0.00027727953 0.00066114557 -329.98331 0 1752776 -329.98331 -329.98331 -1.4121188e-06 -2.5991415e-05 -1.2790832e-05 3.4545891e-05 -329.98331 0 Loop time of 0.616212 on 1 procs for 428 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.97379954 -329.983310371 -329.983310371 Force two-norm initial, final = 1.47526 6.90182e-08 Force max component initial, final = 1.42548 4.28785e-08 Final line search alpha, max atom move = 1 4.28785e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51915 | 0.51915 | 0.51915 | 0.0 | 84.25 Neigh | 0.037487 | 0.037487 | 0.037487 | 0.0 | 6.08 Comm | 0.023393 | 0.023393 | 0.023393 | 0.0 | 3.80 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.08 Other | | 0.03563 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752776 -330.07298 -330.07298 -430.09615 -63.145925 -21.894499 -1205.248 -330.07298 0 1752800 -330.0831 -330.0831 -39.582965 73.113608 -65.423578 -126.43893 -330.0831 0 1752900 -330.08399 -330.08399 -23.045325 -49.527972 7.3472755 -26.955277 -330.08399 0 1753000 -330.08401 -330.08401 -1.5027135 -1.6538326 -2.6714076 -0.18290034 -330.08401 0 1753100 -330.08401 -330.08401 -2.6317871 -1.0585583 -4.392454 -2.4443491 -330.08401 0 1753200 -330.08401 -330.08401 0.0030733601 -0.65303723 0.46548679 0.19677052 -330.08401 0 1753300 -330.08401 -330.08401 0.0010750435 0.00056277779 -0.0017916145 0.0044539674 -330.08401 0 1753400 -330.08401 -330.08401 -4.7120599e-05 -7.8486142e-05 -9.7144078e-05 3.4268421e-05 -330.08401 0 1753500 -330.08401 -330.08401 -3.7785337e-06 -3.6624853e-06 -3.9556708e-06 -3.717445e-06 -330.08401 0 1753562 -330.08401 -330.08401 1.233833e-09 -2.0299217e-09 -5.1964952e-10 6.2510703e-09 -330.08401 0 Loop time of 0.730143 on 1 procs for 786 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 = -330.072978448 -330.08401256 -330.08401256 Force two-norm initial, final = 1.55157 1.41402e-11 Force max component initial, final = 1.49515 7.75615e-12 Final line search alpha, max atom move = 1 7.75615e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5839 | 0.5839 | 0.5839 | 0.0 | 79.97 Neigh | 0.044693 | 0.044693 | 0.044693 | 0.0 | 6.12 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 2.97 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.11 Other | | 0.07888 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753562 -330.17854 -330.17854 -429.68426 -80.387528 2.2726358 -1210.9379 -330.17854 0 1753600 -330.19001 -330.19001 -50.259458 -69.731009 -24.074511 -56.972854 -330.19001 0 1753700 -330.19037 -330.19037 -4.171587 5.3694359 -4.8875203 -12.996677 -330.19037 0 1753800 -330.19038 -330.19038 -3.1523902 -4.1801669 -1.8217552 -3.4552485 -330.19038 0 1753900 -330.19038 -330.19038 -0.067810862 -0.35599827 0.53819644 -0.38563075 -330.19038 0 1753961 -330.19038 -330.19038 0.00013895149 -0.0011743915 0.001058638 0.00053260788 -330.19038 0 Loop time of 0.349756 on 1 procs for 399 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178541461 -330.190379413 -330.190379413 Force two-norm initial, final = 1.56248 6.88929e-06 Force max component initial, final = 1.50163 1.6062e-06 Final line search alpha, max atom move = 1 1.6062e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27413 | 0.27413 | 0.27413 | 0.0 | 78.38 Neigh | 0.030344 | 0.030344 | 0.030344 | 0.0 | 8.68 Comm | 0.011826 | 0.011826 | 0.011826 | 0.0 | 3.38 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.13 Other | | 0.03294 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753961 -330.28416 -330.28416 -407.69875 -99.55877 39.73929 -1163.2768 -330.28416 0 1754000 -330.29546 -330.29546 -46.712132 -38.652385 -108.88518 7.4011712 -330.29546 0 1754100 -330.29588 -330.29588 -2.7861031 -2.0421201 -1.6342027 -4.6819866 -330.29588 0 1754200 -330.29589 -330.29589 -1.6683914 -1.3585463 -3.5018171 -0.14481072 -330.29589 0 1754300 -330.29589 -330.29589 -1.6941895 -0.033041646 -1.0422615 -4.0072655 -330.29589 0 1754400 -330.29589 -330.29589 -0.68777378 -0.27969498 -0.82841589 -0.95521047 -330.29589 0 1754500 -330.29589 -330.29589 -0.33431976 -1.3165751 0.40182916 -0.088213328 -330.29589 0 1754600 -330.29589 -330.29589 -0.12074447 0.030042104 -0.12994998 -0.26232554 -330.29589 0 1754700 -330.29589 -330.29589 0.00011191464 0.0026453448 0.0095579377 -0.011867539 -330.29589 0 1754800 -330.29589 -330.29589 -1.828345e-05 0.00035367951 0.00018386201 -0.00059239186 -330.29589 0 1754900 -330.29589 -330.29589 -3.5718372e-06 -4.0051297e-06 -2.0002746e-06 -4.7101074e-06 -330.29589 0 1754989 -330.29589 -330.29589 2.2691951e-08 -1.5932311e-07 2.175642e-07 9.8347666e-09 -330.29589 0 Loop time of 0.933503 on 1 procs for 1028 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 = -330.284161711 -330.295889838 -330.295889838 Force two-norm initial, final = 1.50614 3.51938e-10 Force max component initial, final = 1.442 2.69581e-10 Final line search alpha, max atom move = 1 2.69581e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75822 | 0.75822 | 0.75822 | 0.0 | 81.22 Neigh | 0.041013 | 0.041013 | 0.041013 | 0.0 | 4.39 Comm | 0.026124 | 0.026124 | 0.026124 | 0.0 | 2.80 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.10 Other | | 0.107 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754989 -330.38202 -330.38202 -369.2561 -136.31618 80.193585 -1051.6457 -330.38202 0 1755000 -330.39077 -330.39077 -209.0654 160.42424 -572.20677 -215.41367 -330.39077 0 1755100 -330.39246 -330.39246 1.1295991 -5.773719 17.201254 -8.0387373 -330.39246 0 1755200 -330.3925 -330.3925 -0.90945495 -1.6920712 -5.5782077 4.541914 -330.3925 0 1755300 -330.3925 -330.3925 -0.28970105 -1.3490178 0.37679715 0.10311748 -330.3925 0 1755400 -330.3925 -330.3925 -0.0012367423 0.028920715 -0.026263446 -0.006367496 -330.3925 0 1755500 -330.3925 -330.3925 6.5259848e-06 -4.0488849e-05 -0.00012168965 0.00018175646 -330.3925 0 1755600 -330.3925 -330.3925 2.3793545e-07 5.2817907e-07 4.006654e-06 -3.8210268e-06 -330.3925 0 1755700 -330.3925 -330.3925 1.2256935e-07 1.2225284e-07 1.1533997e-07 1.3011524e-07 -330.3925 0 1755800 -330.3925 -330.3925 3.9127614e-09 2.6400618e-08 -1.3179391e-09 -1.3344395e-08 -330.3925 0 1755808 -330.3925 -330.3925 -3.692119e-10 -3.31413e-09 -3.2664076e-10 2.5331351e-09 -330.3925 0 Loop time of 0.759785 on 1 procs for 819 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382021874 -330.392500889 -330.392500889 Force two-norm initial, final = 1.37241 7.11208e-12 Force max component initial, final = 1.30319 4.10493e-12 Final line search alpha, max atom move = 1 4.10493e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61599 | 0.61599 | 0.61599 | 0.0 | 81.07 Neigh | 0.049082 | 0.049082 | 0.049082 | 0.0 | 6.46 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 4.43 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.06003 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755808 -330.46388 -330.46388 -302.88888 -178.0117 120.57942 -851.23435 -330.46388 0 1755900 -330.47156 -330.47156 -4.8934082 -11.016825 23.301459 -26.964859 -330.47156 0 1756000 -330.47168 -330.47168 1.3341975 1.1693389 1.4461537 1.3870999 -330.47168 0 1756100 -330.47168 -330.47168 0.40308552 0.42863502 0.12779427 0.65282726 -330.47168 0 1756200 -330.47168 -330.47168 -0.45621848 0.22462912 -0.68103462 -0.91224994 -330.47168 0 1756300 -330.47168 -330.47168 -0.070986673 -0.050411651 -0.067629491 -0.094918876 -330.47168 0 1756400 -330.47168 -330.47168 -0.059745715 -0.096145647 -0.0093081674 -0.073783331 -330.47168 0 1756500 -330.47168 -330.47168 -0.025631777 -0.059247662 -0.014239959 -0.0034077095 -330.47168 0 1756600 -330.47168 -330.47168 0.00011020233 3.8482814e-05 5.4537605e-05 0.00023758656 -330.47168 0 1756700 -330.47168 -330.47168 -1.0850488e-06 -9.7525206e-07 -1.8431439e-06 -4.3675052e-07 -330.47168 0 1756800 -330.47168 -330.47168 -3.901354e-08 -8.9065782e-08 1.6888214e-08 -4.486305e-08 -330.47168 0 1756851 -330.47168 -330.47168 -1.2132206e-09 1.7509671e-08 -1.5285121e-08 -5.8642117e-09 -330.47168 0 Loop time of 1.04858 on 1 procs for 1043 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463878319 -330.471677711 -330.471677711 Force two-norm initial, final = 1.13316 3.53021e-11 Force max component initial, final = 1.05452 2.16844e-11 Final line search alpha, max atom move = 1 2.16844e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8207 | 0.8207 | 0.8207 | 0.0 | 78.27 Neigh | 0.056746 | 0.056746 | 0.056746 | 0.0 | 5.41 Comm | 0.03759 | 0.03759 | 0.03759 | 0.0 | 3.58 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.11 Other | | 0.1322 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756851 -330.52237 -330.52237 -193.22869 -195.20333 160.40085 -544.88358 -330.52237 0 1756900 -330.52605 -330.52605 15.94781 -14.844277 74.6427 -11.954994 -330.52605 0 1757000 -330.5262 -330.5262 -0.13337015 0.22717745 -0.31100798 -0.31627991 -330.5262 0 1757100 -330.5262 -330.5262 -0.70370229 -0.89275982 -0.39278351 -0.82556356 -330.5262 0 1757200 -330.5262 -330.5262 -0.16013619 -0.099656234 -0.36270621 -0.018046136 -330.5262 0 1757300 -330.5262 -330.5262 0.39435382 1.3077844 -0.52497339 0.40025049 -330.5262 0 1757400 -330.5262 -330.5262 0.12780937 0.36686668 -0.018516384 0.035077805 -330.5262 0 1757500 -330.5262 -330.5262 0.11331712 0.049401606 0.24226762 0.048282139 -330.5262 0 1757600 -330.5262 -330.5262 0.030134127 0.24700931 0.098229844 -0.25483678 -330.5262 0 1757700 -330.5262 -330.5262 0.00062436206 0.0003017355 0.00052205631 0.0010492944 -330.5262 0 1757800 -330.5262 -330.5262 -1.0203046e-05 -6.0889759e-05 -1.3731392e-05 4.4012013e-05 -330.5262 0 1757900 -330.5262 -330.5262 -1.626875e-06 2.4899456e-06 -3.1788852e-06 -4.1916854e-06 -330.5262 0 1758000 -330.5262 -330.5262 1.5377657e-08 1.9038129e-08 5.8500518e-09 2.1244791e-08 -330.5262 0 1758048 -330.5262 -330.5262 8.32758e-09 -3.3891227e-09 1.4129366e-08 1.4242496e-08 -330.5262 0 Loop time of 0.941725 on 1 procs for 1197 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 = -330.522370496 -330.526204564 -330.526204564 Force two-norm initial, final = 0.773229 2.56648e-11 Force max component initial, final = 0.674839 1.76434e-11 Final line search alpha, max atom move = 1 1.76434e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77747 | 0.77747 | 0.77747 | 0.0 | 82.56 Neigh | 0.030178 | 0.030178 | 0.030178 | 0.0 | 3.20 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 3.07 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.12 Other | | 0.1037 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 72 Dangerous builds = 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 : 1758048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758048 -330.55349 -330.55349 -71.844195 -190.80251 195.09385 -219.82393 -330.55349 0 1758100 -330.55424 -330.55424 -6.4362982 -12.439332 -3.4678786 -3.4016845 -330.55424 0 1758200 -330.55427 -330.55427 -0.25247388 -0.25810915 -0.15720784 -0.34210464 -330.55427 0 1758300 -330.55427 -330.55427 -0.48967327 -1.0962576 -0.0047774273 -0.36798479 -330.55427 0 1758400 -330.55427 -330.55427 -0.13628165 -1.2139653 0.74376233 0.061358049 -330.55427 0 1758500 -330.55427 -330.55427 0.14197323 0.67724182 -0.1964457 -0.054876438 -330.55427 0 1758600 -330.55427 -330.55427 -0.0054313556 0.0017189843 -0.029517801 0.01150475 -330.55427 0 1758689 -330.55427 -330.55427 0.0060310521 0.056464033 -0.0047641117 -0.033606765 -330.55427 0 Loop time of 0.962992 on 1 procs for 641 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.553488976 -330.554273313 -330.554273313 Force two-norm initial, final = 0.443447 8.44733e-05 Force max component initial, final = 0.272202 6.99271e-05 Final line search alpha, max atom move = 1 6.99271e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81069 | 0.81069 | 0.81069 | 0.0 | 84.18 Neigh | 0.03796 | 0.03796 | 0.03796 | 0.0 | 3.94 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 2.86 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.06 Other | | 0.08606 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758689 -330.55904 -330.55904 -8.8922197 -212.01668 215.92839 -30.588361 -330.55904 0 1758700 -330.55914 -330.55914 17.434172 24.701021 9.5529078 18.048587 -330.55914 0 1758800 -330.55915 -330.55915 0.32557997 -0.5776555 0.81386417 0.74053125 -330.55915 0 1758900 -330.55915 -330.55915 -0.042202449 -0.33203844 -0.37721309 0.58264419 -330.55915 0 1759000 -330.55915 -330.55915 0.4233425 0.3473002 0.099712665 0.82301464 -330.55915 0 1759100 -330.55915 -330.55915 -0.10303733 0.15048874 -0.19967314 -0.25992758 -330.55915 0 1759200 -330.55915 -330.55915 0.00016010578 -0.0015639648 0.00094173507 0.001102547 -330.55915 0 1759300 -330.55915 -330.55915 4.7193964e-06 -0.00011741562 3.4140511e-05 9.7433295e-05 -330.55915 0 1759400 -330.55915 -330.55915 2.3652188e-08 -7.7191434e-08 1.817169e-07 -3.3568904e-08 -330.55915 0 1759485 -330.55915 -330.55915 2.8776258e-09 4.3040171e-09 -8.0634472e-10 5.1352049e-09 -330.55915 0 Loop time of 0.896617 on 1 procs for 796 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 = -330.559041954 -330.559150862 -330.559150862 Force two-norm initial, final = 0.377108 8.94675e-12 Force max component initial, final = 0.267359 6.35845e-12 Final line search alpha, max atom move = 1 6.35845e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76072 | 0.76072 | 0.76072 | 0.0 | 84.84 Neigh | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.47 Comm | 0.019669 | 0.019669 | 0.019669 | 0.0 | 2.19 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.09 Other | | 0.09305 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759485 -330.54492 -330.54492 25.382647 -233.20096 221.79159 87.557318 -330.54492 0 1759500 -330.54511 -330.54511 -2.1575487 -1.0698846 -0.96875421 -4.4340073 -330.54511 0 1759600 -330.54512 -330.54512 -0.19322974 0.78780647 -1.3994921 0.031996464 -330.54512 0 1759700 -330.54512 -330.54512 -0.057252371 -0.46129038 0.39726167 -0.1077284 -330.54512 0 1759800 -330.54512 -330.54512 -0.14671017 -0.26671275 -0.083276548 -0.09014121 -330.54512 0 1759900 -330.54512 -330.54512 -0.00042843333 -0.0069291167 0.00026646325 0.0053773535 -330.54512 0 1760000 -330.54512 -330.54512 7.1904363e-05 9.2398201e-05 2.7508289e-05 9.5806598e-05 -330.54512 0 1760100 -330.54512 -330.54512 -9.290591e-08 2.1111371e-07 1.1768882e-07 -6.0752025e-07 -330.54512 0 1760200 -330.54512 -330.54512 -2.2241305e-09 -1.4224784e-08 -8.8535561e-09 1.6405948e-08 -330.54512 0 1760300 -330.54512 -330.54512 -7.1957906e-09 -7.5592517e-09 -5.3131704e-09 -8.7149496e-09 -330.54512 0 1760309 -330.54512 -330.54512 2.1459538e-09 7.3113085e-10 2.9979694e-09 2.7087612e-09 -330.54512 0 Loop time of 1.02167 on 1 procs for 824 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 = -330.544921165 -330.545121776 -330.545121776 Force two-norm initial, final = 0.414675 5.78825e-12 Force max component initial, final = 0.288744 3.71104e-12 Final line search alpha, max atom move = 1 3.71104e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88852 | 0.88852 | 0.88852 | 0.0 | 86.97 Neigh | 0.0096099 | 0.0096099 | 0.0096099 | 0.0 | 0.94 Comm | 0.035236 | 0.035236 | 0.035236 | 0.0 | 3.45 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.08 Other | | 0.08732 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 14 All done Total wall time: 0:29:40 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7201 -525.29345 -525.29345 11255.747 -329.13984 0 100 -330.08692 -330.08692 76.226122 92.112944 93.930035 42.635388 -330.08692 0 200 -330.09463 -330.09463 125.15596 25.466757 63.123847 286.87728 -330.09463 0 300 -330.09725 -330.09725 -23.133376 1.9276958 -41.764425 -29.563398 -330.09725 0 400 -330.09767 -330.09767 -3.1041669 -1.5706099 2.2415613 -9.983452 -330.09767 0 500 -330.40913 -330.40913 170.4282 260.53797 72.463659 178.28296 -330.40913 0 600 -330.49784 -330.49784 -56.394143 -73.195194 -52.139686 -43.847549 -330.49784 0 700 -330.52984 -330.52984 527.48712 868.10534 408.70867 305.64736 -330.52984 0 800 -330.54594 -330.54594 358.61676 281.33025 -231.88231 1026.4023 -330.54594 0 900 -330.55346 -330.55346 -9.701777 -1.1881107 -6.6716025 -21.245618 -330.55346 0 1000 -330.556 -330.556 -29.059487 -59.330569 40.102145 -67.950036 -330.556 0 1100 -330.56005 -330.56005 -15.621009 -15.306292 -4.1279488 -27.428787 -330.56005 0 1200 -330.56601 -330.56601 -21.846682 -2.7583282 -50.197548 -12.584171 -330.56601 0 1300 -330.56609 -330.56609 -3.28222 -2.7973018 -1.0992531 -5.9501053 -330.56609 0 1400 -330.56612 -330.56612 1.9798318 5.1294203 -3.9006649 4.71074 -330.56612 0 1500 -330.56617 -330.56617 -2.9680288 -1.5300856 -8.1626591 0.78865827 -330.56617 0 1600 -330.56619 -330.56619 -0.3723591 -0.58169841 -3.7695748 3.2341959 -330.56619 0 1700 -330.5662 -330.5662 0.053547996 0.019041987 0.29647537 -0.15487337 -330.5662 0 1800 -330.5662 -330.5662 0.15472431 0.18492955 0.067297977 0.2119454 -330.5662 0 1900 -330.5662 -330.5662 0.46530624 0.31623132 0.62468583 0.45500158 -330.5662 0 2000 -330.5662 -330.5662 0.012975042 0.009053513 0.017099751 0.012771861 -330.5662 0 2100 -330.5662 -330.5662 0.0043803492 -0.0068173814 -0.0059409179 0.025899347 -330.5662 0 2200 -330.5662 -330.5662 -0.0080874669 0.017458001 0.0038676632 -0.045588065 -330.5662 0 2300 -330.5662 -330.5662 -0.0013885789 -0.00039282314 -0.0017438614 -0.0020290521 -330.5662 0 2400 -330.5662 -330.5662 -2.4883873e-05 -3.8932552e-05 -1.4848041e-05 -2.0871027e-05 -330.5662 0 2409 -330.5662 -330.5662 0.00042185372 0.00094796376 2.5066656e-05 0.00029253075 -330.5662 0 Loop time of 2.69227 on 1 procs for 2409 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 1.23771e-06 Force max component initial, final = 13.939 1.1766e-06 Final line search alpha, max atom move = 1 1.1766e-06 Iterations, force evaluations = 2409 4813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7633 | 1.7633 | 1.7633 | 0.0 | 65.49 Neigh | 0.58755 | 0.58755 | 0.58755 | 0.0 | 21.82 Comm | 0.12142 | 0.12142 | 0.12142 | 0.0 | 4.51 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2195 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1103 Dangerous builds = 704 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409 -329.0025 -329.0025 3663.9543 1425.7861 -2429.9106 11995.987 -329.0025 0 2500 -330.30697 -330.30697 -332.54379 -1836.1012 294.59904 543.87083 -330.30697 0 2600 -330.42514 -330.42514 -52.134356 225.87329 -150.84523 -231.43113 -330.42514 0 2700 -330.54149 -330.54149 55.391375 -125.21485 105.10274 186.28624 -330.54149 0 2800 -330.55165 -330.55165 99.096474 54.999448 47.204189 195.08579 -330.55165 0 2900 -330.5574 -330.5574 -149.19978 -29.69175 -98.519899 -319.38769 -330.5574 0 3000 -330.55855 -330.55855 1.5927959 7.2393269 3.8011743 -6.2621134 -330.55855 0 3100 -330.55943 -330.55943 -14.278872 -0.27660079 -10.17532 -32.384697 -330.55943 0 3200 -330.55959 -330.55959 -8.7418195 -18.123511 -6.282395 -1.8195524 -330.55959 0 3300 -330.55976 -330.55976 1.9164066 2.6158406 1.059704 2.0736752 -330.55976 0 3400 -330.55981 -330.55981 2.423653 10.536419 -3.7260836 0.46062351 -330.55981 0 3500 -330.55985 -330.55985 -1.419714 -3.1435019 3.5781947 -4.6938347 -330.55985 0 3600 -330.55989 -330.55989 0.45330504 0.92399145 1.699456 -1.2635323 -330.55989 0 3700 -330.5599 -330.5599 3.6324429 4.7936006 4.6880584 1.4156698 -330.5599 0 3800 -330.5599 -330.5599 -0.66431292 -1.5940635 -0.046132375 -0.35274287 -330.5599 0 3900 -330.55991 -330.55991 -0.19450275 -0.275969 -0.32297926 0.015440002 -330.55991 0 4000 -330.55991 -330.55991 -0.0026953282 0.15546276 -0.31918859 0.15563985 -330.55991 0 4100 -330.55991 -330.55991 0.071906805 0.10621575 0.019876003 0.089628661 -330.55991 0 4200 -330.55991 -330.55991 -0.056936417 -0.078815102 0.11817444 -0.21016858 -330.55991 0 4300 -330.55991 -330.55991 -0.015504576 0.045339746 -0.015930587 -0.075922886 -330.55991 0 4400 -330.55991 -330.55991 0.0071479509 0.0087273818 0.015239125 -0.0025226545 -330.55991 0 4500 -330.55991 -330.55991 0.033834703 0.02577746 0.040973051 0.034753598 -330.55991 0 4600 -330.55991 -330.55991 -6.2963787e-05 -0.00035183659 0.001649724 -0.0014867788 -330.55991 0 4700 -330.55991 -330.55991 -0.00041623073 -0.00034969629 -0.00062014145 -0.00027885446 -330.55991 0 4800 -330.55991 -330.55991 -1.4913461e-07 4.9634618e-06 -4.9838641e-06 -4.2700155e-07 -330.55991 0 4900 -330.55991 -330.55991 -2.4676096e-08 5.123637e-08 7.1140212e-08 -1.9640487e-07 -330.55991 0 4919 -330.55991 -330.55991 -5.4657929e-08 -7.2366621e-08 -1.3872777e-07 4.7120604e-08 -330.55991 0 Loop time of 2.42782 on 1 procs for 2510 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 = -329.002500791 -330.559906996 -330.559906996 Force two-norm initial, final = 16.4344 1.07801e-09 Force max component initial, final = 14.8528 2.19361e-10 Final line search alpha, max atom move = 1 2.19361e-10 Iterations, force evaluations = 2510 5017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8583 | 1.8583 | 1.8583 | 0.0 | 76.54 Neigh | 0.27982 | 0.27982 | 0.27982 | 0.0 | 11.53 Comm | 0.077076 | 0.077076 | 0.077076 | 0.0 | 3.17 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2121 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 633 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4919 -330.55964 -330.55964 0.49710163 -36.135821 35.937285 1.6898408 -330.55964 0 5000 -330.55964 -330.55964 -0.052075692 -0.020900245 -0.17281961 0.037492776 -330.55964 0 5100 -330.55964 -330.55964 -0.056856398 -0.18326476 0.034035788 -0.021340221 -330.55964 0 5200 -330.55964 -330.55964 -0.013688362 0.016408066 -0.038780694 -0.018692457 -330.55964 0 5300 -330.55964 -330.55964 -0.00021843897 0.0022096899 -0.0020961552 -0.00076885159 -330.55964 0 5400 -330.55964 -330.55964 -1.4514919e-05 -1.4763352e-05 -1.5847225e-05 -1.2934179e-05 -330.55964 0 5500 -330.55964 -330.55964 1.589801e-07 1.5136357e-07 8.4611942e-08 2.4096478e-07 -330.55964 0 5600 -330.55964 -330.55964 8.3807864e-09 8.6803237e-09 -9.4053083e-09 2.5867344e-08 -330.55964 0 5604 -330.55964 -330.55964 -2.129408e-09 -6.3819445e-09 -1.898031e-09 1.8917515e-09 -330.55964 0 Loop time of 0.552744 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.559636 -330.559638659 -330.559638659 Force two-norm initial, final = 0.0631814 9.62866e-12 Force max component initial, final = 0.0447424 7.90236e-12 Final line search alpha, max atom move = 1 7.90236e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48044 | 0.48044 | 0.48044 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.90 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.13 Other | | 0.05541 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5604 -330.55884 -330.55884 1.4458089 -36.693713 36.07832 4.9528202 -330.55884 0 5700 -330.55885 -330.55885 0.28001687 0.68838719 0.023119713 0.12854371 -330.55885 0 5800 -330.55885 -330.55885 0.061567381 0.12469656 -0.0013474768 0.06135306 -330.55885 0 5900 -330.55885 -330.55885 0.073523199 -0.013928471 0.12153392 0.11296414 -330.55885 0 6000 -330.55885 -330.55885 -3.7428379e-05 -0.0032212233 -0.0025764238 0.0056853619 -330.55885 0 6034 -330.55885 -330.55885 4.0394509e-06 6.9206196e-05 -8.770682e-05 3.0618977e-05 -330.55885 0 Loop time of 0.460673 on 1 procs for 430 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.558844717 -330.558847678 -330.558847678 Force two-norm initial, final = 0.064079 2.52555e-07 Force max component initial, final = 0.0454332 1.08591e-07 Final line search alpha, max atom move = 1 1.08591e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39706 | 0.39706 | 0.39706 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096946 | 0.0096946 | 0.0096946 | 0.0 | 2.10 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.0534 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6034 -330.55755 -330.55755 2.3438658 -37.179523 36.157585 8.0535356 -330.55755 0 6100 -330.55756 -330.55756 0.011193521 0.17738787 -0.05554977 -0.088257538 -330.55756 0 6200 -330.55756 -330.55756 0.011757607 0.0081630628 0.02220319 0.004906567 -330.55756 0 6285 -330.55756 -330.55756 -0.00013505486 -1.6442344e-05 9.7688664e-05 -0.0004864109 -330.55756 0 Loop time of 0.264825 on 1 procs for 251 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.557552472 -330.557555983 -330.557555983 Force two-norm initial, final = 0.0651003 9.53462e-07 Force max component initial, final = 0.0460348 6.02259e-07 Final line search alpha, max atom move = 1 6.02259e-07 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2182 | 0.2182 | 0.2182 | 0.0 | 82.39 Neigh | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.25 Comm | 0.0059636 | 0.0059636 | 0.0059636 | 0.0 | 2.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.10 Other | | 0.0397 | | | 14.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 6285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6285 -330.55578 -330.55578 3.1897798 -37.593407 36.176004 10.986742 -330.55578 0 6300 -330.55579 -330.55579 -1.8547813 -1.4225719 -0.059699358 -4.0820727 -330.55579 0 6400 -330.55579 -330.55579 -0.016236794 -0.12687931 -0.15882244 0.23699137 -330.55579 0 6500 -330.55579 -330.55579 -0.0070283693 0.03361153 -0.001913427 -0.052783211 -330.55579 0 6600 -330.55579 -330.55579 0.0046249101 0.0163158 0.020716053 -0.023157123 -330.55579 0 6700 -330.55579 -330.55579 0.00029205521 -0.0010548173 0.012087444 -0.010156461 -330.55579 0 6800 -330.55579 -330.55579 5.7291261e-09 -2.9394804e-08 -5.4437617e-08 1.010198e-07 -330.55579 0 6900 -330.55579 -330.55579 -1.2581726e-08 -2.4567574e-08 -5.7593873e-09 -7.418217e-09 -330.55579 0 6901 -330.55579 -330.55579 6.0543132e-09 -6.5854313e-10 7.6579659e-09 1.1163517e-08 -330.55579 0 Loop time of 0.752888 on 1 procs for 616 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 = -330.555782275 -330.555786543 -330.555786543 Force two-norm initial, final = 0.0661975 2.14298e-11 Force max component initial, final = 0.0465473 1.38223e-11 Final line search alpha, max atom move = 1 1.38223e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62953 | 0.62953 | 0.62953 | 0.0 | 83.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 5.76 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.09 Other | | 0.07918 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6901 -330.55356 -330.55356 3.9842233 -37.934146 36.134245 13.75257 -330.55356 0 7000 -330.55356 -330.55356 0.32514601 -0.16580957 0.26960394 0.87164365 -330.55356 0 7100 -330.55356 -330.55356 -0.21034944 -0.32392607 -0.099202228 -0.20792003 -330.55356 0 7200 -330.55356 -330.55356 -0.037751717 0.060867003 -0.087069327 -0.087052827 -330.55356 0 7300 -330.55356 -330.55356 -0.004229952 -0.0052041931 -0.0062109026 -0.0012747605 -330.55356 0 7400 -330.55356 -330.55356 -0.00029183294 -0.00012858912 0.00021714073 -0.00096405043 -330.55356 0 7500 -330.55356 -330.55356 -1.1146273e-07 5.4034061e-07 -2.5299126e-07 -6.2173755e-07 -330.55356 0 7600 -330.55356 -330.55356 -4.9286439e-08 -1.930704e-08 -4.0613996e-08 -8.7938281e-08 -330.55356 0 7602 -330.55356 -330.55356 -9.9368771e-10 -1.9303801e-10 -1.8458034e-09 -9.4222174e-10 -330.55356 0 Loop time of 0.686898 on 1 procs for 701 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 = -330.55355801 -330.553563199 -330.553563199 Force two-norm initial, final = 0.0673272 7.88614e-12 Force max component initial, final = 0.0469694 2.31801e-12 Final line search alpha, max atom move = 1 2.31801e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58473 | 0.58473 | 0.58473 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 2.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.10 Other | | 0.08505 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7602 -330.5509 -330.5509 4.7249859 -38.201598 36.031689 16.344866 -330.5509 0 7700 -330.55091 -330.55091 -0.19436935 0.13956804 -0.39909849 -0.32357759 -330.55091 0 7800 -330.55091 -330.55091 -0.028239254 -0.085927177 0.030586339 -0.029376925 -330.55091 0 7900 -330.55091 -330.55091 -0.069030361 -0.036539751 -0.081575543 -0.088975788 -330.55091 0 8000 -330.55091 -330.55091 -0.028170798 0.010003745 -0.038702712 -0.055813428 -330.55091 0 8064 -330.55091 -330.55091 -5.1494412e-06 -0.00031818927 -0.00010514054 0.00040788148 -330.55091 0 Loop time of 0.38681 on 1 procs for 462 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 = -330.550904264 -330.550910497 -330.550910497 Force two-norm initial, final = 0.0684486 6.56323e-07 Force max component initial, final = 0.0473007 5.05029e-07 Final line search alpha, max atom move = 1 5.05029e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3368 | 0.3368 | 0.3368 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011167 | 0.011167 | 0.011167 | 0.0 | 2.89 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.13 Other | | 0.03825 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8064 -330.54785 -330.54785 5.4127441 -38.396058 35.870534 18.763756 -330.54785 0 8100 -330.54785 -330.54785 0.52193836 2.3683328 -0.9176792 0.11516154 -330.54785 0 8200 -330.54785 -330.54785 0.076829352 0.11652924 0.11216348 0.0017953347 -330.54785 0 8300 -330.54785 -330.54785 0.04369834 -0.0030369652 0.059552327 0.07457966 -330.54785 0 8400 -330.54785 -330.54785 0.040056575 0.035881022 -0.010969982 0.095258684 -330.54785 0 8500 -330.54785 -330.54785 -7.5821487e-06 1.52346e-05 3.5828314e-06 -4.1563877e-05 -330.54785 0 8596 -330.54785 -330.54785 3.1036747e-06 3.5843186e-06 2.888155e-06 2.8385504e-06 -330.54785 0 Loop time of 0.500941 on 1 procs for 532 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 = -330.54784617 -330.547853532 -330.547853532 Force two-norm initial, final = 0.0695301 6.71307e-09 Force max component initial, final = 0.0475417 4.43835e-09 Final line search alpha, max atom move = 1 4.43835e-09 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011985 | 0.011985 | 0.011985 | 0.0 | 2.39 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.05361 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8596 -330.54441 -330.54441 6.0477442 -38.515996 35.651446 21.007783 -330.54441 0 8600 -330.54441 -330.54441 -16.710342 -25.02881 -18.111836 -6.9903798 -330.54441 0 8700 -330.54442 -330.54442 -0.48105263 -0.59658946 0.33602811 -1.1825966 -330.54442 0 8800 -330.54442 -330.54442 -0.09335533 -0.083407362 -0.053369487 -0.14328914 -330.54442 0 8900 -330.54442 -330.54442 -0.0035916367 0.0088787246 0.0066213183 -0.026274953 -330.54442 0 9000 -330.54442 -330.54442 -9.0508318e-05 -0.00069918526 0.00044524789 -1.7587587e-05 -330.54442 0 9100 -330.54442 -330.54442 -1.6653017e-06 1.4627997e-06 -5.3189863e-06 -1.1397184e-06 -330.54442 0 9200 -330.54442 -330.54442 -4.9713273e-09 -1.5470847e-08 8.7761824e-10 -3.2075269e-10 -330.54442 0 9212 -330.54442 -330.54442 -4.5929039e-09 -7.5592539e-09 -4.6963218e-09 -1.5231361e-09 -330.54442 0 Loop time of 0.500566 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.544409252 -330.544417792 -330.544417792 Force two-norm initial, final = 0.0705416 2.35131e-11 Force max component initial, final = 0.0476905 9.36044e-12 Final line search alpha, max atom move = 1 9.36044e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43376 | 0.43376 | 0.43376 | 0.0 | 86.65 Neigh | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.32 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 2.90 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.04985 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 9212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9212 -330.54062 -330.54062 6.6295142 -38.563144 35.375674 23.076012 -330.54062 0 9300 -330.54063 -330.54063 0.17515066 -0.87011162 0.60266711 0.79289649 -330.54063 0 9400 -330.54063 -330.54063 -0.058469866 -0.37780101 0.20326494 -0.00087352722 -330.54063 0 9500 -330.54063 -330.54063 0.21821185 0.23830005 0.082203135 0.33413237 -330.54063 0 9600 -330.54063 -330.54063 0.0033613479 0.00808923 0.0066493928 -0.004654579 -330.54063 0 9641 -330.54063 -330.54063 -0.00012063212 0.0025347518 0.0013218807 -0.0042185289 -330.54063 0 Loop time of 0.436612 on 1 procs for 429 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.540619282 -330.540629016 -330.540629016 Force two-norm initial, final = 0.0714599 6.91599e-06 Force max component initial, final = 0.0477491 5.22334e-06 Final line search alpha, max atom move = 1 5.22334e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37804 | 0.37804 | 0.37804 | 0.0 | 86.58 Neigh | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.15 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 5.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.10 Other | | 0.03537 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 9641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9641 -330.5365 -330.5365 7.1590862 -38.534396 35.046465 24.96519 -330.5365 0 9700 -330.53651 -330.53651 -0.24927867 -0.72162996 1.1477923 -1.1739983 -330.53651 0 9800 -330.53651 -330.53651 -0.058444184 0.38718796 -0.58954842 0.027027907 -330.53651 0 9900 -330.53651 -330.53651 0.17183988 0.15025542 0.25357495 0.11168928 -330.53651 0 10000 -330.53651 -330.53651 -0.0013827779 -0.10220478 -0.073744026 0.17180047 -330.53651 0 10100 -330.53651 -330.53651 -0.00018812889 -0.00012519356 -0.00018351 -0.0002556831 -330.53651 0 10177 -330.53651 -330.53651 -3.8612226e-05 -2.9611805e-05 -4.4847512e-05 -4.1377361e-05 -330.53651 0 Loop time of 0.45815 on 1 procs for 536 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.536502151 -330.536513067 -330.536513067 Force two-norm initial, final = 0.0722619 8.42962e-08 Force max component initial, final = 0.0477138 5.55289e-08 Final line search alpha, max atom move = 1 5.55289e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39917 | 0.39917 | 0.39917 | 0.0 | 87.13 Neigh | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.14 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 2.77 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.13 Other | | 0.04497 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 10177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10177 -330.53208 -330.53208 7.6377172 -38.436618 34.661013 26.688756 -330.53208 0 10200 -330.5321 -330.5321 -0.21939238 -0.23517346 -0.038565965 -0.38443772 -330.5321 0 10300 -330.5321 -330.5321 -0.38477216 0.11126135 -0.74219898 -0.52337883 -330.5321 0 10400 -330.5321 -330.5321 -0.48907132 -0.029515986 -0.42046609 -1.0172319 -330.5321 0 10500 -330.5321 -330.5321 -0.17360528 0.076597146 -0.29389655 -0.30351643 -330.5321 0 10587 -330.5321 -330.5321 0.0042236087 0.0053164188 0.0056709228 0.0016834844 -330.5321 0 Loop time of 0.34428 on 1 procs for 410 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 = -330.532083747 -330.532095802 -330.532095802 Force two-norm initial, final = 0.07294 1.03195e-05 Force max component initial, final = 0.0475931 7.02163e-06 Final line search alpha, max atom move = 1 7.02163e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30553 | 0.30553 | 0.30553 | 0.0 | 88.75 Neigh | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.28 Comm | 0.0088918 | 0.0088918 | 0.0088918 | 0.0 | 2.58 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.11 Other | | 0.02843 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10587 -330.52739 -330.52739 8.0715158 -38.256601 34.2322 28.238949 -330.52739 0 10600 -330.5274 -330.5274 -0.76805651 -0.45196026 -1.9347482 0.082538947 -330.5274 0 10700 -330.5274 -330.5274 -0.0054552562 -0.059154442 0.061496596 -0.018707922 -330.5274 0 10800 -330.5274 -330.5274 -0.0060382992 0.039597838 -0.045508643 -0.012204093 -330.5274 0 10900 -330.5274 -330.5274 -0.010909181 -0.0081430826 -0.012825666 -0.011758794 -330.5274 0 10954 -330.5274 -330.5274 -7.413177e-05 -0.00010606747 -0.00012457922 8.2513774e-06 -330.5274 0 Loop time of 0.285485 on 1 procs for 367 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527389834 -330.527402972 -330.527402972 Force two-norm initial, final = 0.0734738 9.08722e-07 Force max component initial, final = 0.0473706 2.1273e-07 Final line search alpha, max atom move = 1 2.1273e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24691 | 0.24691 | 0.24691 | 0.0 | 86.49 Neigh | 0.0021889 | 0.0021889 | 0.0021889 | 0.0 | 0.77 Comm | 0.0080967 | 0.0080967 | 0.0080967 | 0.0 | 2.84 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.13 Other | | 0.02786 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10954 -330.52245 -330.52245 8.4480348 -38.012808 33.742722 29.61419 -330.52245 0 11000 -330.52246 -330.52246 1.644401 3.6651125 1.8724128 -0.60432225 -330.52246 0 11100 -330.52246 -330.52246 -0.56466106 -0.93607925 -0.43483469 -0.32306924 -330.52246 0 11200 -330.52246 -330.52246 0.14799216 0.11937805 0.12921611 0.19538233 -330.52246 0 11300 -330.52246 -330.52246 -0.03513123 -0.044762771 -0.033096221 -0.027534697 -330.52246 0 11385 -330.52246 -330.52246 -0.00015403178 0.00011163553 0.00045175597 -0.0010254868 -330.52246 0 Loop time of 0.332233 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.522445983 -330.522460116 -330.522460116 Force two-norm initial, final = 0.0738516 2.10675e-06 Force max component initial, final = 0.047069 1.26978e-06 Final line search alpha, max atom move = 1 1.26978e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28844 | 0.28844 | 0.28844 | 0.0 | 86.82 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.60 Comm | 0.0094974 | 0.0094974 | 0.0094974 | 0.0 | 2.86 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.12 Other | | 0.03184 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11385 -330.51728 -330.51728 8.783698 -37.686522 33.213052 30.824564 -330.51728 0 11400 -330.51729 -330.51729 -1.4465639 -4.2985504 1.597888 -1.6390294 -330.51729 0 11500 -330.51729 -330.51729 -0.65050076 -1.3203245 -0.34779902 -0.28337877 -330.51729 0 11600 -330.51729 -330.51729 -0.068472579 -0.11751273 0.098703191 -0.1866082 -330.51729 0 11700 -330.51729 -330.51729 -0.096896449 -0.034935747 -0.10681057 -0.14894303 -330.51729 0 11767 -330.51729 -330.51729 0.0047736346 0.0052153121 0.0091804222 -7.4830695e-05 -330.51729 0 Loop time of 0.293556 on 1 procs for 382 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517277453 -330.517292485 -330.517292485 Force two-norm initial, final = 0.074068 2.45516e-05 Force max component initial, final = 0.0466654 1.13674e-05 Final line search alpha, max atom move = 1 1.13674e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25293 | 0.25293 | 0.25293 | 0.0 | 86.16 Neigh | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 1.11 Comm | 0.0086532 | 0.0086532 | 0.0086532 | 0.0 | 2.95 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.12 Other | | 0.0283 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11767 -330.51191 -330.51191 9.088961 -37.276793 32.653624 31.890052 -330.51191 0 11800 -330.51192 -330.51192 -8.3198875 -8.2577996 -9.1566373 -7.5452258 -330.51192 0 11900 -330.51192 -330.51192 -0.035366807 0.0029342455 -0.044542523 -0.064492144 -330.51192 0 11946 -330.51192 -330.51192 0.00017407093 -0.0048810546 0.0021197499 0.0032835175 -330.51192 0 Loop time of 0.145497 on 1 procs for 179 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511909153 -330.511924972 -330.511924972 Force two-norm initial, final = 0.0741337 9.42159e-06 Force max component initial, final = 0.0461585 6.0444e-06 Final line search alpha, max atom move = 1 6.0444e-06 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12377 | 0.12377 | 0.12377 | 0.0 | 85.07 Neigh | 0.0034959 | 0.0034959 | 0.0034959 | 0.0 | 2.40 Comm | 0.0042477 | 0.0042477 | 0.0042477 | 0.0 | 2.92 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.12 Other | | 0.01377 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11946 -330.50637 -330.50637 9.3657984 -36.799436 32.053633 32.843199 -330.50637 0 12000 -330.50638 -330.50638 0.27940152 2.6143323 0.71871176 -2.4948395 -330.50638 0 12100 -330.50638 -330.50638 -0.26678306 0.12191105 -0.38396716 -0.53829307 -330.50638 0 12200 -330.50638 -330.50638 -0.030021736 0.080296166 0.010958669 -0.18132004 -330.50638 0 12300 -330.50638 -330.50638 -0.038388685 -0.039279472 -0.036700445 -0.039186139 -330.50638 0 12301 -330.50638 -330.50638 0.0017338387 0.0018301002 0.0011649308 0.0022064851 -330.50638 0 Loop time of 0.301514 on 1 procs for 355 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.506365499 -330.506382037 -330.506382037 Force two-norm initial, final = 0.0740737 1.8126e-05 Force max component initial, final = 0.0455678 4.07532e-06 Final line search alpha, max atom move = 1 4.07532e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26782 | 0.26782 | 0.26782 | 0.0 | 88.82 Neigh | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.65 Comm | 0.0074382 | 0.0074382 | 0.0074382 | 0.0 | 2.47 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.09 Other | | 0.02394 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -330.50067 -330.50067 9.6303681 -36.220024 31.435249 33.675879 -330.50067 0 12400 -330.50069 -330.50069 0.29197919 0.15385964 0.35821685 0.36386106 -330.50069 0 12500 -330.50069 -330.50069 -5.1732649e-05 -0.0011136654 0.0003052845 0.00065318299 -330.50069 0 12600 -330.50069 -330.50069 -3.6181368e-05 -3.480336e-05 -6.0634888e-05 -1.3105855e-05 -330.50069 0 12700 -330.50069 -330.50069 -9.5293354e-08 -1.8394718e-07 3.1429676e-08 -1.3336256e-07 -330.50069 0 12705 -330.50069 -330.50069 7.4603724e-09 1.4844185e-08 -4.5190219e-09 1.2055954e-08 -330.50069 0 Loop time of 0.311929 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 = -330.500670518 -330.500687663 -330.500687663 Force two-norm initial, final = 0.0738646 1.25604e-10 Force max component initial, final = 0.0448507 2.72245e-11 Final line search alpha, max atom move = 1 2.72245e-11 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26958 | 0.26958 | 0.26958 | 0.0 | 86.42 Neigh | 0.0029013 | 0.0029013 | 0.0029013 | 0.0 | 0.93 Comm | 0.0091689 | 0.0091689 | 0.0091689 | 0.0 | 2.94 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.13 Other | | 0.0298 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12705 -330.49485 -330.49485 9.8709276 -35.562785 30.791406 34.384161 -330.49485 0 12800 -330.49487 -330.49487 -0.11678175 -0.45468614 0.043353067 0.06098782 -330.49487 0 12900 -330.49487 -330.49487 -0.12788033 -0.060971755 -0.20219559 -0.12047363 -330.49487 0 13000 -330.49487 -330.49487 -0.020471773 -0.001009398 -0.065144316 0.0047383941 -330.49487 0 13100 -330.49487 -330.49487 -0.0005701478 -0.0020720398 0.018562535 -0.018200939 -330.49487 0 13200 -330.49487 -330.49487 2.9680958e-05 4.1933437e-05 3.9673412e-05 7.436026e-06 -330.49487 0 13241 -330.49487 -330.49487 9.885366e-05 9.9048427e-05 0.00010118494 9.6327614e-05 -330.49487 0 Loop time of 0.523828 on 1 procs for 536 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 = -330.494847678 -330.494865328 -330.494865328 Force two-norm initial, final = 0.0735117 2.12531e-07 Force max component initial, final = 0.0440373 1.25294e-07 Final line search alpha, max atom move = 1 1.25294e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46005 | 0.46005 | 0.46005 | 0.0 | 87.83 Neigh | 0.0019443 | 0.0019443 | 0.0019443 | 0.0 | 0.37 Comm | 0.011241 | 0.011241 | 0.011241 | 0.0 | 2.15 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04997 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13241 -330.48892 -330.48892 10.100556 -34.814039 30.130577 34.985131 -330.48892 0 13300 -330.48894 -330.48894 0.12645994 0.089830934 0.14762234 0.14192655 -330.48894 0 13400 -330.48894 -330.48894 -0.0018155458 -0.0085040222 -0.020015523 0.023072908 -330.48894 0 13500 -330.48894 -330.48894 0.00011631622 0.00037622923 0.00057706154 -0.0006043421 -330.48894 0 13600 -330.48894 -330.48894 0.00018533751 0.0001680308 0.00020140674 0.00018657498 -330.48894 0 13700 -330.48894 -330.48894 1.6659168e-08 -1.0529138e-09 2.1173361e-08 2.9857056e-08 -330.48894 0 13703 -330.48894 -330.48894 -1.7630666e-08 8.782759e-08 -4.189006e-07 2.7818101e-07 -330.48894 0 Loop time of 0.350075 on 1 procs for 462 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488919936 -330.48893798 -330.48893798 Force two-norm initial, final = 0.073022 6.34824e-10 Force max component initial, final = 0.0433224 5.18718e-10 Final line search alpha, max atom move = 1 5.18718e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30248 | 0.30248 | 0.30248 | 0.0 | 86.40 Neigh | 0.0037413 | 0.0037413 | 0.0037413 | 0.0 | 1.07 Comm | 0.010116 | 0.010116 | 0.010116 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.13 Other | | 0.03319 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 13703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13703 -330.48291 -330.48291 10.326756 -33.969214 29.457228 35.492253 -330.48291 0 13800 -330.48293 -330.48293 -0.11812493 -0.11604881 -0.22240513 -0.015920859 -330.48293 0 13900 -330.48293 -330.48293 -0.092588243 -0.036521108 -0.22437972 -0.016863904 -330.48293 0 14000 -330.48293 -330.48293 -0.0016849355 0.009865787 -0.0034122232 -0.01150837 -330.48293 0 14100 -330.48293 -330.48293 -2.2858345e-05 0.00012336235 7.6754425e-05 -0.00026869181 -330.48293 0 14200 -330.48293 -330.48293 -2.2614138e-09 -9.0260396e-09 -4.4552038e-09 6.697002e-09 -330.48293 0 14210 -330.48293 -330.48293 4.139263e-09 2.345677e-09 5.5479303e-09 4.5241818e-09 -330.48293 0 Loop time of 0.403562 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.482909681 -330.482928023 -330.482928023 Force two-norm initial, final = 0.0724035 1.15155e-11 Force max component initial, final = 0.0439508 6.86999e-12 Final line search alpha, max atom move = 1 6.86999e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34865 | 0.34865 | 0.34865 | 0.0 | 86.39 Neigh | 0.0033011 | 0.0033011 | 0.0033011 | 0.0 | 0.82 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 2.90 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.12 Other | | 0.03934 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 14210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14210 -330.47684 -330.47684 10.547694 -33.02264 28.769108 35.896615 -330.47684 0 14300 -330.47686 -330.47686 -0.0089633498 0.18507919 -0.47135596 0.25938673 -330.47686 0 14400 -330.47686 -330.47686 0.088082591 0.052451707 0.12595059 0.085845473 -330.47686 0 14500 -330.47686 -330.47686 -0.0014081716 0.039930084 -0.025054497 -0.019100102 -330.47686 0 14600 -330.47686 -330.47686 5.1410753e-05 -0.00049650349 -0.00016849768 0.00081923342 -330.47686 0 14700 -330.47686 -330.47686 3.3227036e-07 6.3906063e-07 1.2487786e-06 -8.9102815e-07 -330.47686 0 14763 -330.47686 -330.47686 3.8895009e-08 5.2050799e-08 3.0550274e-08 3.4083954e-08 -330.47686 0 Loop time of 0.402351 on 1 procs for 553 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.47683879 -330.476857327 -330.476857327 Force two-norm initial, final = 0.0716423 8.92725e-11 Force max component initial, final = 0.044452 6.44599e-11 Final line search alpha, max atom move = 1 6.44599e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35004 | 0.35004 | 0.35004 | 0.0 | 87.00 Neigh | 0.0025859 | 0.0025859 | 0.0025859 | 0.0 | 0.64 Comm | 0.01155 | 0.01155 | 0.01155 | 0.0 | 2.87 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.03758 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 14763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14763 -330.47073 -330.47073 10.760465 -31.968478 28.061909 36.187963 -330.47073 0 14800 -330.47075 -330.47075 0.097009321 0.043134258 0.5565983 -0.3087046 -330.47075 0 14900 -330.47075 -330.47075 0.11771991 0.047107565 -0.032815223 0.33886739 -330.47075 0 15000 -330.47075 -330.47075 0.042049332 -0.022216039 0.094159479 0.054204557 -330.47075 0 15100 -330.47075 -330.47075 0.051289328 0.073726199 0.099912559 -0.019770775 -330.47075 0 15200 -330.47075 -330.47075 -0.0049015717 -0.005116562 -0.0052236203 -0.0043645328 -330.47075 0 15300 -330.47075 -330.47075 -3.5388549e-05 -3.2125534e-05 -3.4336638e-05 -3.9703474e-05 -330.47075 0 15344 -330.47075 -330.47075 -2.0772969e-07 -1.3490989e-07 -1.9305461e-07 -2.9522457e-07 -330.47075 0 Loop time of 0.48631 on 1 procs for 581 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.470728636 -330.470747258 -330.470747258 Force two-norm initial, final = 0.0707225 4.93168e-10 Force max component initial, final = 0.0448133 3.65584e-10 Final line search alpha, max atom move = 1 3.65584e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43271 | 0.43271 | 0.43271 | 0.0 | 88.98 Neigh | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.54 Comm | 0.011826 | 0.011826 | 0.011826 | 0.0 | 2.43 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.11 Other | | 0.03852 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 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 : 15344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15344 -330.4646 -330.4646 10.963938 -30.799395 27.333006 36.358204 -330.4646 0 15400 -330.46462 -330.46462 -3.5807208 -2.0222331 -3.9486839 -4.7712453 -330.46462 0 15500 -330.46462 -330.46462 -0.0069901398 -0.012758734 -0.0050032145 -0.0032084708 -330.46462 0 15600 -330.46462 -330.46462 -3.7943311e-05 0.00015574741 -1.0403315e-05 -0.00025917402 -330.46462 0 15700 -330.46462 -330.46462 -7.805287e-06 -6.896956e-06 -8.788711e-06 -7.730194e-06 -330.46462 0 15704 -330.46462 -330.46462 0.00044649466 0.00056138515 0.00053623465 0.00024186417 -330.46462 0 Loop time of 0.507256 on 1 procs for 360 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.464600121 -330.464618714 -330.464618714 Force two-norm initial, final = 0.06963 1.00778e-06 Force max component initial, final = 0.0450246 6.95234e-07 Final line search alpha, max atom move = 1 6.95234e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45157 | 0.45157 | 0.45157 | 0.0 | 89.02 Neigh | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.16 Comm | 0.0089283 | 0.0089283 | 0.0089283 | 0.0 | 1.76 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.08 Other | | 0.03026 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15704 -330.45847 -330.45847 11.158586 -29.508948 26.581726 36.40298 -330.45847 0 15800 -330.45849 -330.45849 -0.10053981 0.024860274 -0.12293773 -0.20354197 -330.45849 0 15842 -330.45849 -330.45849 0.0012993015 -0.014037824 0.01014956 0.0077861679 -330.45849 0 Loop time of 0.132514 on 1 procs for 138 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458473707 -330.458492152 -330.458492152 Force two-norm initial, final = 0.0683568 3.88918e-05 Force max component initial, final = 0.0450805 1.7385e-05 Final line search alpha, max atom move = 1 1.7385e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1098 | 0.1098 | 0.1098 | 0.0 | 82.86 Neigh | 0.005517 | 0.005517 | 0.005517 | 0.0 | 4.16 Comm | 0.004077 | 0.004077 | 0.004077 | 0.0 | 3.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.13 Other | | 0.01292 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15842 -330.45237 -330.45237 11.342746 -28.108697 25.815136 36.321798 -330.45237 0 15900 -330.45239 -330.45239 -0.29069688 -3.3463252 0.57251573 1.9017188 -330.45239 0 16000 -330.45239 -330.45239 0.088166904 0.088309133 0.10715157 0.069040009 -330.45239 0 16100 -330.45239 -330.45239 -5.4551198e-06 3.2035122e-07 -1.9779281e-05 3.09357e-06 -330.45239 0 16110 -330.45239 -330.45239 -2.2340528e-05 -2.7319294e-05 -9.6801437e-06 -3.0022146e-05 -330.45239 0 Loop time of 0.260512 on 1 procs for 268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45236946 -330.452387617 -330.452387617 Force two-norm initial, final = 0.0669134 2.22054e-07 Force max component initial, final = 0.0449804 4.43336e-08 Final line search alpha, max atom move = 1 4.43336e-08 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22072 | 0.22072 | 0.22072 | 0.0 | 84.72 Neigh | 0.0047665 | 0.0047665 | 0.0047665 | 0.0 | 1.83 Comm | 0.0079155 | 0.0079155 | 0.0079155 | 0.0 | 3.04 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.13 Other | | 0.0267 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 16110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16110 -330.44631 -330.44631 11.517974 -26.550906 25.007349 36.097478 -330.44631 0 16200 -330.44632 -330.44632 -0.19044388 -0.14994474 -0.21801899 -0.20336793 -330.44632 0 16300 -330.44632 -330.44632 0.01591573 0.0080083261 0.018240688 0.021498174 -330.44632 0 16390 -330.44632 -330.44632 -6.7506816e-05 -0.00060191768 0.00013982566 0.00025957157 -330.44632 0 Loop time of 0.262726 on 1 procs for 280 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44630692 -330.446324739 -330.446324739 Force two-norm initial, final = 0.0652467 8.31966e-07 Force max component initial, final = 0.0447031 7.45451e-07 Final line search alpha, max atom move = 1 7.45451e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22719 | 0.22719 | 0.22719 | 0.0 | 86.48 Neigh | 0.0028751 | 0.0028751 | 0.0028751 | 0.0 | 1.09 Comm | 0.0073583 | 0.0073583 | 0.0073583 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.12 Other | | 0.02494 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16390 -330.44031 -330.44031 11.68775 -24.874259 24.186589 35.750922 -330.44031 0 16400 -330.44032 -330.44032 19.676807 20.582506 24.687678 13.760236 -330.44032 0 16500 -330.44032 -330.44032 -0.46177497 -0.45491925 -0.49119457 -0.4392111 -330.44032 0 16600 -330.44032 -330.44032 0.11124606 0.12690319 0.095699537 0.11113544 -330.44032 0 16700 -330.44032 -330.44032 0.0017786703 0.0025347043 0.0011950828 0.0016062238 -330.44032 0 16800 -330.44032 -330.44032 3.4530536e-07 -1.7644937e-06 -9.2135647e-07 3.7217662e-06 -330.44032 0 16885 -330.44032 -330.44032 4.5760732e-09 3.625797e-09 7.406466e-09 2.6959567e-09 -330.44032 0 Loop time of 0.451658 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440305424 -330.440322775 -330.440322775 Force two-norm initial, final = 0.0634144 1.25989e-11 Force max component initial, final = 0.0442745 9.17221e-12 Final line search alpha, max atom move = 1 9.17221e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38458 | 0.38458 | 0.38458 | 0.0 | 85.15 Neigh | 0.0075831 | 0.0075831 | 0.0075831 | 0.0 | 1.68 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 2.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.13 Other | | 0.04541 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16885 -330.43438 -330.43438 11.853412 -23.061698 23.343598 35.278337 -330.43438 0 16900 -330.4344 -330.4344 5.7841622 4.1966076 14.397682 -1.2418034 -330.4344 0 17000 -330.4344 -330.4344 -0.03422877 -0.07631755 -0.072203652 0.045834892 -330.4344 0 17100 -330.4344 -330.4344 0.0094736808 0.00308525 0.0061032705 0.019232522 -330.4344 0 17200 -330.4344 -330.4344 0.00077691536 0.00085031665 0.00084890343 0.00063152598 -330.4344 0 17300 -330.4344 -330.4344 2.9775791e-08 6.0784202e-06 -6.1140279e-06 1.2493507e-07 -330.4344 0 17305 -330.4344 -330.4344 1.0760317e-06 7.5644524e-07 1.715074e-06 7.5657577e-07 -330.4344 0 Loop time of 0.382972 on 1 procs for 420 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434383823 -330.434400612 -330.434400612 Force two-norm initial, final = 0.0614045 2.50653e-09 Force max component initial, final = 0.0436897 2.12398e-09 Final line search alpha, max atom move = 1 2.12398e-09 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32678 | 0.32678 | 0.32678 | 0.0 | 85.33 Neigh | 0.0055261 | 0.0055261 | 0.0055261 | 0.0 | 1.44 Comm | 0.01135 | 0.01135 | 0.01135 | 0.0 | 2.96 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.12 Other | | 0.03874 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 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 : 17305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17305 -330.42856 -330.42856 12.014617 -21.117758 22.478954 34.682653 -330.42856 0 17400 -330.42858 -330.42858 0.53784498 0.65223068 0.92454095 0.036763306 -330.42858 0 17500 -330.42858 -330.42858 0.018519237 0.4556957 -0.089031145 -0.31110684 -330.42858 0 17600 -330.42858 -330.42858 0.19034861 0.21653349 0.16769769 0.18681465 -330.42858 0 17700 -330.42858 -330.42858 -0.0016042913 0.019589752 -0.0014387632 -0.022963863 -330.42858 0 17734 -330.42858 -330.42858 0.00033151533 -0.00078526044 0.0020174088 -0.00023760233 -330.42858 0 Loop time of 0.4595 on 1 procs for 429 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.428560634 -330.428576778 -330.428576778 Force two-norm initial, final = 0.0592302 2.78132e-06 Force max component initial, final = 0.0429525 2.49843e-06 Final line search alpha, max atom move = 1 2.49843e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40419 | 0.40419 | 0.40419 | 0.0 | 87.96 Neigh | 0.0039918 | 0.0039918 | 0.0039918 | 0.0 | 0.87 Comm | 0.0115 | 0.0115 | 0.0115 | 0.0 | 2.50 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.11 Other | | 0.03923 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17734 -330.42285 -330.42285 12.171793 -19.049611 21.596173 33.968816 -330.42285 0 17800 -330.42287 -330.42287 0.26084306 0.46221706 0.13206888 0.18824323 -330.42287 0 17900 -330.42287 -330.42287 0.51502806 1.1057627 0.52521358 -0.085892147 -330.42287 0 18000 -330.42287 -330.42287 0.061074586 0.050414114 0.13716291 -0.0043532616 -330.42287 0 18100 -330.42287 -330.42287 -0.00033180042 0.031258222 -0.021431178 -0.010822445 -330.42287 0 18200 -330.42287 -330.42287 -2.4112842e-05 0.00035227778 -0.00041452327 -1.0093041e-05 -330.42287 0 18241 -330.42287 -330.42287 -1.4015243e-06 -1.7447422e-06 -1.1426252e-06 -1.3172054e-06 -330.42287 0 Loop time of 0.583233 on 1 procs for 507 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422853993 -330.42286942 -330.42286942 Force two-norm initial, final = 0.0569117 3.30528e-09 Force max component initial, final = 0.0420689 2.16087e-09 Final line search alpha, max atom move = 1 2.16087e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49805 | 0.49805 | 0.49805 | 0.0 | 85.39 Neigh | 0.003165 | 0.003165 | 0.003165 | 0.0 | 0.54 Comm | 0.02779 | 0.02779 | 0.02779 | 0.0 | 4.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.0536 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18241 -330.41728 -330.41728 12.320775 -16.867433 20.68962 33.140139 -330.41728 0 18300 -330.4173 -330.4173 0.24350646 0.24134274 -0.022295296 0.51147193 -330.4173 0 18400 -330.4173 -330.4173 0.15812336 -0.12752117 0.28437093 0.31752033 -330.4173 0 18500 -330.4173 -330.4173 0.077537883 0.1083251 0.058660222 0.065628325 -330.4173 0 18600 -330.4173 -330.4173 0.0032013654 -0.036407384 0.110614 -0.064602519 -330.4173 0 18700 -330.4173 -330.4173 5.5214509e-06 7.8519539e-06 1.8002855e-06 6.9121133e-06 -330.4173 0 18800 -330.4173 -330.4173 -4.4805936e-07 -2.0876119e-07 -8.8790911e-07 -2.4750778e-07 -330.4173 0 18874 -330.4173 -330.4173 8.8930829e-08 1.2147274e-07 8.373138e-08 6.1588371e-08 -330.4173 0 Loop time of 0.606971 on 1 procs for 633 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 = -330.417281621 -330.417296266 -330.417296266 Force two-norm initial, final = 0.0544665 1.98183e-10 Force max component initial, final = 0.0410431 1.50446e-10 Final line search alpha, max atom move = 1 1.50446e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53015 | 0.53015 | 0.53015 | 0.0 | 87.34 Neigh | 0.0035908 | 0.0035908 | 0.0035908 | 0.0 | 0.59 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 3.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.11 Other | | 0.04858 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18874 -330.41186 -330.41186 12.452884 -14.602898 19.764574 32.196976 -330.41186 0 18900 -330.41187 -330.41187 -2.7412096 -3.3432722 -6.1855119 1.3051553 -330.41187 0 19000 -330.41187 -330.41187 0.0035079831 0.011101594 -0.0047397284 0.0041620835 -330.41187 0 19100 -330.41187 -330.41187 0.00012692831 0.00033444122 0.00091936047 -0.00087301675 -330.41187 0 19200 -330.41187 -330.41187 1.967975e-06 -3.0702671e-07 -2.1910228e-06 8.4019746e-06 -330.41187 0 19232 -330.41187 -330.41187 3.73103e-07 -4.9349873e-07 1.2302974e-06 3.8251032e-07 -330.41187 0 Loop time of 0.468084 on 1 procs for 358 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411860778 -330.411874588 -330.411874588 Force two-norm initial, final = 0.0519268 7.88891e-09 Force max component initial, final = 0.0398755 1.56552e-09 Final line search alpha, max atom move = 1 1.56552e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41359 | 0.41359 | 0.41359 | 0.0 | 88.36 Neigh | 0.0023539 | 0.0023539 | 0.0023539 | 0.0 | 0.50 Comm | 0.0082891 | 0.0082891 | 0.0082891 | 0.0 | 1.77 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.08 Other | | 0.04343 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19232 -330.40661 -330.40661 12.553585 -12.292184 18.817466 31.135474 -330.40661 0 19300 -330.40662 -330.40662 0.8804334 0.81070331 0.19800572 1.6325912 -330.40662 0 19400 -330.40662 -330.40662 0.035473246 0.02494858 -0.047457641 0.1289288 -330.40662 0 19500 -330.40662 -330.40662 0.0060686353 0.011064493 0.00060069233 0.0065407207 -330.40662 0 19600 -330.40662 -330.40662 -0.00018676118 -0.00016058469 -0.00026768037 -0.00013201846 -330.40662 0 19700 -330.40662 -330.40662 3.6408789e-09 9.4122102e-09 2.5414732e-07 -2.5263689e-07 -330.40662 0 19724 -330.40662 -330.40662 6.2250035e-09 7.3835137e-09 6.2264789e-09 5.0650179e-09 -330.40662 0 Loop time of 0.368147 on 1 procs for 492 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406608239 -330.406621165 -330.406621165 Force two-norm initial, final = 0.0493156 1.70693e-11 Force max component initial, final = 0.0385613 9.14477e-12 Final line search alpha, max atom move = 1 9.14477e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3199 | 0.3199 | 0.3199 | 0.0 | 86.90 Neigh | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.61 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 2.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.12 Other | | 0.03502 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19724 -330.40154 -330.40154 12.612006 -9.9678633 17.847247 29.956634 -330.40154 0 19800 -330.40155 -330.40155 0.81241601 0.51062884 1.6921553 0.2344639 -330.40155 0 19900 -330.40155 -330.40155 0.43466709 0.28726036 0.23801785 0.77872306 -330.40155 0 20000 -330.40155 -330.40155 0.27963017 0.0093623673 0.24111541 0.58841273 -330.40155 0 20100 -330.40155 -330.40155 0.021146901 -0.092178669 0.33559762 -0.17997825 -330.40155 0 20200 -330.40155 -330.40155 0.0029569384 -0.0039065872 0.0045706343 0.008206768 -330.40155 0 20245 -330.40155 -330.40155 0.0012739349 0.0025473349 0.0066457696 -0.0053712997 -330.40155 0 Loop time of 0.419687 on 1 procs for 521 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401540202 -330.401552206 -330.401552206 Force two-norm initial, final = 0.0466581 1.11719e-05 Force max component initial, final = 0.0371018 8.23093e-06 Final line search alpha, max atom move = 1 8.23093e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 86.65 Neigh | 0.0022156 | 0.0022156 | 0.0022156 | 0.0 | 0.53 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 2.89 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.04105 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20245 -330.39667 -330.39667 12.613802 -7.6706276 16.859557 28.652477 -330.39667 0 20300 -330.39668 -330.39668 -0.064801758 -0.39567227 -0.0077388128 0.2090058 -330.39668 0 20400 -330.39668 -330.39668 -0.090580095 -0.082331452 -0.074326282 -0.11508255 -330.39668 0 20448 -330.39668 -330.39668 0.055986368 0.057216581 0.061033633 0.049708889 -330.39668 0 Loop time of 0.177084 on 1 procs for 203 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 = -330.396672189 -330.396683237 -330.396683237 Force two-norm initial, final = 0.043973 0.000134591 Force max component initial, final = 0.035487 7.55925e-05 Final line search alpha, max atom move = 1 7.55925e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15149 | 0.15149 | 0.15149 | 0.0 | 85.55 Neigh | 0.0026469 | 0.0026469 | 0.0026469 | 0.0 | 1.49 Comm | 0.0052278 | 0.0052278 | 0.0052278 | 0.0 | 2.95 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.13 Other | | 0.01746 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20448 -330.39202 -330.39202 12.590305 -5.4090732 15.89349 27.286499 -330.39202 0 20500 -330.39203 -330.39203 0.65759127 0.69951827 0.13829784 1.1349577 -330.39203 0 20600 -330.39203 -330.39203 0.064547927 0.019084434 0.081481199 0.093078148 -330.39203 0 20700 -330.39203 -330.39203 0.064656861 0.024461313 0.059868059 0.10964121 -330.39203 0 20800 -330.39203 -330.39203 0.00054844617 0.0013008397 -0.0050827879 0.0054272867 -330.39203 0 20873 -330.39203 -330.39203 0.00032347763 0.00034700881 0.00032163473 0.00030178937 -330.39203 0 Loop time of 0.437766 on 1 procs for 425 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392018875 -330.392029018 -330.392029018 Force two-norm initial, final = 0.0413627 6.96758e-07 Force max component initial, final = 0.0337956 4.29796e-07 Final line search alpha, max atom move = 1 4.29796e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37801 | 0.37801 | 0.37801 | 0.0 | 86.35 Neigh | 0.0027039 | 0.0027039 | 0.0027039 | 0.0 | 0.62 Comm | 0.014046 | 0.014046 | 0.014046 | 0.0 | 3.21 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.10 Other | | 0.04249 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20873 -330.38759 -330.38759 12.358022 -3.394098 14.781942 25.686223 -330.38759 0 20900 -330.3876 -330.3876 0.2099657 -0.17728177 0.43586648 0.37131237 -330.3876 0 21000 -330.3876 -330.3876 0.22524722 0.70095373 -0.0018037889 -0.023408294 -330.3876 0 21100 -330.3876 -330.3876 0.24412952 0.43937926 -0.24267983 0.53568915 -330.3876 0 21200 -330.3876 -330.3876 0.076455376 0.10572881 0.00074532061 0.12289199 -330.3876 0 21300 -330.3876 -330.3876 0.00083887835 0.001670258 0.001178671 -0.00033229394 -330.3876 0 21400 -330.3876 -330.3876 2.9752166e-06 1.8517481e-06 2.2830895e-06 4.7908122e-06 -330.3876 0 21498 -330.3876 -330.3876 -2.3407683e-08 -2.0438678e-08 -2.9340491e-08 -2.044388e-08 -330.3876 0 Loop time of 0.512851 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387594368 -330.387603436 -330.387603436 Force two-norm initial, final = 0.0385816 6.97345e-11 Force max component initial, final = 0.031814 3.63403e-11 Final line search alpha, max atom move = 1 3.63403e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44296 | 0.44296 | 0.44296 | 0.0 | 86.37 Neigh | 0.0037816 | 0.0037816 | 0.0037816 | 0.0 | 0.74 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.05044 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21498 -330.38341 -330.38341 12.066965 -1.5070026 13.700715 24.007183 -330.38341 0 21500 -330.38341 -330.38341 -0.88759617 2.548823 0.23452669 -5.4461382 -330.38341 0 21600 -330.38342 -330.38342 -0.309414 -0.28720662 -0.091212154 -0.54982322 -330.38342 0 21700 -330.38342 -330.38342 -0.19913844 -0.0021113955 -0.51543015 -0.079873774 -330.38342 0 21800 -330.38342 -330.38342 -0.089261759 -0.15267098 -0.089161249 -0.025953042 -330.38342 0 21900 -330.38342 -330.38342 0.056524517 0.060883164 0.054124983 0.054565403 -330.38342 0 22000 -330.38342 -330.38342 0.0021981945 0.011664799 0.010900056 -0.015970272 -330.38342 0 22044 -330.38342 -330.38342 0.00036777083 -0.00044874517 -0.00025322585 0.0018052835 -330.38342 0 Loop time of 0.453162 on 1 procs for 546 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383411335 -330.383419394 -330.383419394 Force two-norm initial, final = 0.0358649 4.18573e-06 Force max component initial, final = 0.0297347 2.23598e-06 Final line search alpha, max atom move = 1 2.23598e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38961 | 0.38961 | 0.38961 | 0.0 | 85.98 Neigh | 0.0019531 | 0.0019531 | 0.0019531 | 0.0 | 0.43 Comm | 0.012543 | 0.012543 | 0.012543 | 0.0 | 2.77 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 Other | | 0.04839 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22044 -330.37948 -330.37948 11.644811 0.15128824 12.586789 22.196356 -330.37948 0 22100 -330.37949 -330.37949 -0.35123278 -0.11183534 -0.0083836148 -0.93347937 -330.37949 0 22200 -330.37949 -330.37949 -0.40986954 -0.090327209 -0.44986759 -0.68941382 -330.37949 0 22300 -330.37949 -330.37949 -0.39946392 -0.5995392 -0.61218739 0.013334835 -330.37949 0 22400 -330.37949 -330.37949 0.016116591 -0.31815779 -0.14774007 0.51424764 -330.37949 0 22500 -330.37949 -330.37949 0.017697772 0.050982153 -0.053449292 0.055560456 -330.37949 0 22600 -330.37949 -330.37949 0.00064738354 0.0025069682 0.00065678421 -0.0012216018 -330.37949 0 22648 -330.37949 -330.37949 0.004896154 0.0028367892 -0.0027750844 0.014626757 -330.37949 0 Loop time of 0.664349 on 1 procs for 604 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379481647 -330.379488695 -330.379488695 Force two-norm initial, final = 0.033114 1.88927e-05 Force max component initial, final = 0.0274922 1.81166e-05 Final line search alpha, max atom move = 1 1.81166e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57788 | 0.57788 | 0.57788 | 0.0 | 86.98 Neigh | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.23 Comm | 0.030608 | 0.030608 | 0.030608 | 0.0 | 4.61 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.05362 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22648 -330.37582 -330.37582 11.083033 1.5473092 11.436362 20.265429 -330.37582 0 22700 -330.37582 -330.37582 -0.13731545 -0.20098175 -0.10034372 -0.11062088 -330.37582 0 22800 -330.37582 -330.37582 -0.0056186976 -0.047683772 0.015545204 0.015282475 -330.37582 0 22900 -330.37582 -330.37582 -0.013278614 -0.03590222 -0.027480075 0.023546453 -330.37582 0 23000 -330.37582 -330.37582 -0.0025140754 0.0016856208 -0.0032765208 -0.0059513262 -330.37582 0 Loop time of 0.289204 on 1 procs for 352 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3758159 -330.375821954 -330.375821954 Force two-norm initial, final = 0.0303141 8.93366e-06 Force max component initial, final = 0.0251009 7.37134e-06 Final line search alpha, max atom move = 1 7.37134e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24774 | 0.24774 | 0.24774 | 0.0 | 85.66 Neigh | 0.0045202 | 0.0045202 | 0.0045202 | 0.0 | 1.56 Comm | 0.0085223 | 0.0085223 | 0.0085223 | 0.0 | 2.95 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.13 Other | | 0.02801 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 12 Dangerous builds = 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 : 23000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23000 -330.37242 -330.37242 10.353852 2.6394727 10.253218 18.168865 -330.37242 0 23100 -330.37243 -330.37243 0.26477232 -0.10280905 0.4612494 0.43587662 -330.37243 0 23200 -330.37243 -330.37243 0.13364888 0.10175395 0.1352126 0.1639801 -330.37243 0 23300 -330.37243 -330.37243 0.13038754 0.26442058 0.0080647394 0.11867731 -330.37243 0 23384 -330.37243 -330.37243 -0.031286939 -0.11111356 0.00085549557 0.016397245 -330.37243 0 Loop time of 0.305705 on 1 procs for 384 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 = -330.372423453 -330.372428535 -330.372428535 Force two-norm initial, final = 0.0273881 0.000150871 Force max component initial, final = 0.0225043 0.000137629 Final line search alpha, max atom move = 1 0.000137629 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2634 | 0.2634 | 0.2634 | 0.0 | 86.16 Neigh | 0.0033014 | 0.0033014 | 0.0033014 | 0.0 | 1.08 Comm | 0.0088842 | 0.0088842 | 0.0088842 | 0.0 | 2.91 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.13 Other | | 0.02969 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 10 Dangerous builds = 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 : 23384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23384 -330.36931 -330.36931 9.4421865 3.2998918 9.0397029 15.986965 -330.36931 0 23400 -330.36932 -330.36932 -0.050437621 -0.57263665 -0.23297596 0.65429975 -330.36932 0 23500 -330.36932 -330.36932 0.23430571 0.49463041 -0.046368093 0.2546548 -330.36932 0 23600 -330.36932 -330.36932 -0.0024662724 0.041508591 -0.07622005 0.027312643 -330.36932 0 23700 -330.36932 -330.36932 0.026264139 0.024265328 0.037972014 0.016555075 -330.36932 0 23800 -330.36932 -330.36932 -4.2843761e-05 0.00083010518 0.00019051612 -0.0011491526 -330.36932 0 23900 -330.36932 -330.36932 -1.6292627e-06 -1.636017e-06 -1.7574171e-06 -1.4943541e-06 -330.36932 0 23996 -330.36932 -330.36932 8.6509265e-09 1.1388534e-08 7.397055e-09 7.1671904e-09 -330.36932 0 Loop time of 0.764706 on 1 procs for 612 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369312401 -330.369316541 -330.369316541 Force two-norm initial, final = 0.024353 2.29256e-11 Force max component initial, final = 0.019802 1.41063e-11 Final line search alpha, max atom move = 1 1.41063e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65775 | 0.65775 | 0.65775 | 0.0 | 86.01 Neigh | 0.002609 | 0.002609 | 0.002609 | 0.0 | 0.34 Comm | 0.038047 | 0.038047 | 0.038047 | 0.0 | 4.98 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.06559 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 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 : 23996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23996 -330.36649 -330.36649 8.4287251 3.8541038 7.7873237 13.644748 -330.36649 0 24000 -330.36649 -330.36649 -3.5860965 -9.6569847 -20.737357 19.636052 -330.36649 0 24100 -330.36649 -330.36649 0.44621405 0.32663154 0.46626479 0.54574582 -330.36649 0 24200 -330.36649 -330.36649 0.019218203 -0.048092697 0.036836866 0.06891044 -330.36649 0 24268 -330.36649 -330.36649 0.0093414296 0.00079466569 0.033185497 -0.005955874 -330.36649 0 Loop time of 0.24801 on 1 procs for 272 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.366489533 -330.366492816 -330.366492816 Force two-norm initial, final = 0.0211878 4.32248e-05 Force max component initial, final = 0.016901 4.11054e-05 Final line search alpha, max atom move = 1 4.11054e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21068 | 0.21068 | 0.21068 | 0.0 | 84.95 Neigh | 0.0091038 | 0.0091038 | 0.0091038 | 0.0 | 3.67 Comm | 0.0066795 | 0.0066795 | 0.0066795 | 0.0 | 2.69 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.12 Other | | 0.02119 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 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 : 24268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24268 -330.36396 -330.36396 7.2349129 3.9697569 6.5364305 11.198551 -330.36396 0 24300 -330.36396 -330.36396 0.066270048 -0.37346482 1.1354829 -0.56320796 -330.36396 0 24400 -330.36396 -330.36396 0.062667895 -0.022452681 0.056128834 0.15432753 -330.36396 0 24500 -330.36396 -330.36396 0.064991261 0.087576565 0.082936402 0.024460817 -330.36396 0 24600 -330.36396 -330.36396 0.20209654 0.14927693 0.13123361 0.32577908 -330.36396 0 24700 -330.36396 -330.36396 -0.0085195735 -0.013346897 -0.007765087 -0.0044467361 -330.36396 0 24800 -330.36396 -330.36396 1.8035602e-06 2.8747369e-06 2.4324114e-06 1.0353225e-07 -330.36396 0 24900 -330.36396 -330.36396 2.0466081e-08 2.208843e-08 2.2532377e-08 1.6777437e-08 -330.36396 0 24944 -330.36396 -330.36396 1.3326263e-08 1.3627975e-08 9.010217e-09 1.7340598e-08 -330.36396 0 Loop time of 0.559616 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363960528 -330.363963017 -330.363963017 Force two-norm initial, final = 0.0178533 3.6015e-11 Force max component initial, final = 0.0138711 2.1479e-11 Final line search alpha, max atom move = 1 2.1479e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48543 | 0.48543 | 0.48543 | 0.0 | 86.74 Neigh | 0.0019846 | 0.0019846 | 0.0019846 | 0.0 | 0.35 Comm | 0.016259 | 0.016259 | 0.016259 | 0.0 | 2.91 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.13 Other | | 0.05508 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24944 -330.36173 -330.36173 5.8729698 3.7696993 5.1890176 8.6601923 -330.36173 0 25000 -330.36173 -330.36173 -0.009698811 -0.0041914395 -0.037782538 0.012877544 -330.36173 0 25100 -330.36173 -330.36173 -0.00075763613 -0.0022372033 0.0013546703 -0.0013903754 -330.36173 0 25200 -330.36173 -330.36173 -0.00081055917 -0.00063424259 -0.00055039712 -0.0012470378 -330.36173 0 25300 -330.36173 -330.36173 8.6515017e-07 -1.331655e-06 4.8690823e-06 -9.4197673e-07 -330.36173 0 25392 -330.36173 -330.36173 3.3140724e-08 3.8619081e-08 6.6939719e-08 -6.1366282e-09 -330.36173 0 Loop time of 0.383341 on 1 procs for 448 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361729912 -330.361731706 -330.361731706 Force two-norm initial, final = 0.0143206 9.77348e-11 Force max component initial, final = 0.0107271 8.29163e-11 Final line search alpha, max atom move = 1 8.29163e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33578 | 0.33578 | 0.33578 | 0.0 | 87.59 Neigh | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.48 Comm | 0.010334 | 0.010334 | 0.010334 | 0.0 | 2.70 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.12 Other | | 0.03484 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25392 -330.3598 -330.3598 4.3863409 3.2844353 3.8481305 6.0264569 -330.3598 0 25400 -330.3598 -330.3598 2.3886699 1.1147522 5.2898601 0.76139753 -330.3598 0 25500 -330.3598 -330.3598 -0.014689934 -0.020968892 -0.030696346 0.0075954364 -330.3598 0 25600 -330.3598 -330.3598 -0.0040945711 0.0057219922 -0.025148196 0.0071424903 -330.3598 0 25700 -330.3598 -330.3598 -0.002200519 -0.0023690926 -0.0020699827 -0.0021624816 -330.3598 0 25800 -330.3598 -330.3598 -7.4088311e-06 4.9071639e-05 3.8219108e-05 -0.00010951724 -330.3598 0 25888 -330.3598 -330.3598 -5.075247e-08 -6.3339732e-08 -4.6741539e-08 -4.2176139e-08 -330.3598 0 Loop time of 0.498767 on 1 procs for 496 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 = -330.359801247 -330.35980246 -330.35980246 Force two-norm initial, final = 0.0106591 2.20463e-10 Force max component initial, final = 0.00746479 7.84571e-11 Final line search alpha, max atom move = 1 7.84571e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44446 | 0.44446 | 0.44446 | 0.0 | 89.11 Neigh | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.13 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 2.41 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.11 Other | | 0.04099 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25888 -330.35818 -330.35818 2.7831487 2.5491425 2.4843561 3.3159477 -330.35818 0 25900 -330.35818 -330.35818 -1.3089481 -0.35135227 -1.5085222 -2.0669697 -330.35818 0 26000 -330.35818 -330.35818 0.0026597619 -0.010588817 0.029935203 -0.0113671 -330.35818 0 26100 -330.35818 -330.35818 1.8335837e-05 -2.3761303e-05 4.7259757e-05 3.1509057e-05 -330.35818 0 26200 -330.35818 -330.35818 1.5696085e-07 2.1203168e-06 -1.9889838e-06 3.3954949e-07 -330.35818 0 26229 -330.35818 -330.35818 -1.1181618e-06 1.6540483e-06 -3.6427068e-06 -1.3658268e-06 -330.35818 0 Loop time of 0.315487 on 1 procs for 341 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358177243 -330.358178007 -330.358178007 Force two-norm initial, final = 0.00694901 5.27799e-09 Force max component initial, final = 0.00410738 4.51215e-09 Final line search alpha, max atom move = 1 4.51215e-09 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27751 | 0.27751 | 0.27751 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084536 | 0.0084536 | 0.0084536 | 0.0 | 2.68 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.12 Other | | 0.02907 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26229 -330.35686 -330.35686 1.0862378 1.6110792 1.1020679 0.54556643 -330.35686 0 26281 -330.35686 -330.35686 -0.023067675 -0.032887737 -0.014268035 -0.022047254 -330.35686 0 Loop time of 0.0487039 on 1 procs for 52 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 = -330.356859895 -330.356860347 -330.356860347 Force two-norm initial, final = 0.00366846 9.8622e-05 Force max component initial, final = 0.00199561 4.07373e-05 Final line search alpha, max atom move = 1 4.07373e-05 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042207 | 0.042207 | 0.042207 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.15 Other | | 0.004984 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26281 -330.35585 -330.35585 -0.70491169 0.4886713 -0.30800157 -2.2954048 -330.35585 0 26300 -330.35585 -330.35585 0.091428787 0.097974695 0.057573928 0.11873774 -330.35585 0 26400 -330.35585 -330.35585 -0.00028144168 -0.0034321987 -0.0014858915 0.0040737652 -330.35585 0 26500 -330.35585 -330.35585 5.1106551e-05 -0.00017605363 3.2654966e-05 0.00029671832 -330.35585 0 26600 -330.35585 -330.35585 2.2937551e-05 -7.8384482e-06 3.0029007e-05 4.6622093e-05 -330.35585 0 26674 -330.35585 -330.35585 -9.884973e-08 6.0869438e-06 2.4040035e-06 -8.7874965e-06 -330.35585 0 Loop time of 0.346961 on 1 procs for 393 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355850588 -330.355850927 -330.355850927 Force two-norm initial, final = 0.00357894 1.36581e-08 Force max component initial, final = 0.00284327 1.08849e-08 Final line search alpha, max atom move = 1 1.08849e-08 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30055 | 0.30055 | 0.30055 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009989 | 0.009989 | 0.009989 | 0.0 | 2.88 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.13 Other | | 0.03588 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26674 -330.35515 -330.35515 -2.4963568 -0.66277782 -1.6989651 -5.1273275 -330.35515 0 26700 -330.35515 -330.35515 0.46144543 1.1059924 -0.45813422 0.73647808 -330.35515 0 26800 -330.35515 -330.35515 -0.0021222477 -0.006696182 0.010105037 -0.0097755978 -330.35515 0 26842 -330.35515 -330.35515 0.00020711079 -0.00077618758 0.0022331424 -0.00083562246 -330.35515 0 Loop time of 0.145279 on 1 procs for 168 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355150314 -330.355150655 -330.355150655 Force two-norm initial, final = 0.00699607 3.44712e-06 Force max component initial, final = 0.00635111 2.76614e-06 Final line search alpha, max atom move = 1 2.76614e-06 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12599 | 0.12599 | 0.12599 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041883 | 0.0041883 | 0.0041883 | 0.0 | 2.88 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.11 Other | | 0.0149 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26842 -330.35476 -330.35476 -4.3269522 -1.8790252 -3.1051326 -7.9966989 -330.35476 0 26900 -330.35476 -330.35476 -0.033492814 -0.18210244 -0.021058818 0.10268282 -330.35476 0 27000 -330.35476 -330.35476 0.18660655 0.13395566 0.27507137 0.15079261 -330.35476 0 27087 -330.35476 -330.35476 -0.0077675353 0.0030021673 -0.012957403 -0.01334737 -330.35476 0 Loop time of 0.219328 on 1 procs for 245 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354759522 -330.354760058 -330.354760058 Force two-norm initial, final = 0.0110979 2.35255e-05 Force max component initial, final = 0.00990532 1.65331e-05 Final line search alpha, max atom move = 1 1.65331e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18813 | 0.18813 | 0.18813 | 0.0 | 85.78 Neigh | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.89 Comm | 0.0064545 | 0.0064545 | 0.0064545 | 0.0 | 2.94 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.12 Other | | 0.02249 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27087 -330.35468 -330.35468 -6.1535496 -3.0583984 -4.5266778 -10.875573 -330.35468 0 27100 -330.35468 -330.35468 0.052024034 0.65827712 -0.71813756 0.21593254 -330.35468 0 27200 -330.35468 -330.35468 0.069020809 0.041742402 0.092177556 0.07314247 -330.35468 0 27223 -330.35468 -330.35468 -0.013231899 -0.015161405 -0.014767766 -0.0097665254 -330.35468 0 Loop time of 0.124269 on 1 procs for 136 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354678349 -330.354679248 -330.354679248 Force two-norm initial, final = 0.0153475 3.76538e-05 Force max component initial, final = 0.0134713 1.87799e-05 Final line search alpha, max atom move = 1 1.87799e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10595 | 0.10595 | 0.10595 | 0.0 | 85.26 Neigh | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 1.60 Comm | 0.0036688 | 0.0036688 | 0.0036688 | 0.0 | 2.95 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.13 Other | | 0.01245 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27223 -330.35491 -330.35491 -7.9376183 -4.1667686 -5.9276648 -13.718422 -330.35491 0 27300 -330.35491 -330.35491 0.18780483 -0.017570513 0.2778007 0.30318431 -330.35491 0 27400 -330.35491 -330.35491 0.028932712 0.018615848 0.031324733 0.036857554 -330.35491 0 27500 -330.35491 -330.35491 0.024235979 0.056272985 -0.026550772 0.042985725 -330.35491 0 27600 -330.35491 -330.35491 -0.00037324144 -6.5426406e-05 -0.00072512094 -0.00032917698 -330.35491 0 27633 -330.35491 -330.35491 -7.9559048e-07 0.00047790056 -5.6744833e-05 -0.00042354249 -330.35491 0 Loop time of 0.412667 on 1 procs for 410 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354906495 -330.354907912 -330.354907912 Force two-norm initial, final = 0.0195712 8.03713e-07 Force max component initial, final = 0.0169925 5.91954e-07 Final line search alpha, max atom move = 1 5.91954e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33029 | 0.33029 | 0.33029 | 0.0 | 80.04 Neigh | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.48 Comm | 0.010919 | 0.010919 | 0.010919 | 0.0 | 2.65 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.06889 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27633 -330.35544 -330.35544 -9.6345508 -5.0877586 -7.2993567 -16.516537 -330.35544 0 27700 -330.35545 -330.35545 -0.18923767 0.23116418 -0.19191102 -0.60696618 -330.35545 0 27800 -330.35545 -330.35545 -0.23075634 -0.18815641 -0.039747578 -0.46436504 -330.35545 0 27900 -330.35545 -330.35545 -0.081392671 -0.042904169 0.038806715 -0.24008056 -330.35545 0 28000 -330.35545 -330.35545 -0.00023175556 0.0006308584 -0.00093653667 -0.00038958842 -330.35545 0 28100 -330.35545 -330.35545 2.754274e-07 1.1767313e-05 1.0718754e-05 -2.1659785e-05 -330.35545 0 28200 -330.35545 -330.35545 -1.2802398e-08 4.9880192e-08 -9.2540548e-08 4.2531611e-09 -330.35545 0 28215 -330.35545 -330.35545 4.698851e-10 1.9297018e-08 -4.0542138e-09 -1.3833149e-08 -330.35545 0 Loop time of 0.563581 on 1 procs for 582 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355443122 -330.35544524 -330.35544524 Force two-norm initial, final = 0.0236913 3.8854e-11 Force max component initial, final = 0.0204583 2.39021e-11 Final line search alpha, max atom move = 1 2.39021e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49283 | 0.49283 | 0.49283 | 0.0 | 87.45 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.23 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 2.71 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05332 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28215 -330.35629 -330.35629 -11.253869 -5.8200904 -8.6685752 -19.272941 -330.35629 0 28300 -330.35629 -330.35629 -0.37573096 -0.18638165 -0.60265344 -0.33815778 -330.35629 0 28373 -330.35629 -330.35629 0.0087770068 0.02680732 -0.015925612 0.015449312 -330.35629 0 Loop time of 0.142879 on 1 procs for 158 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356286883 -330.356289832 -330.356289832 Force two-norm initial, final = 0.0277076 4.33192e-05 Force max component initial, final = 0.0238723 3.32044e-05 Final line search alpha, max atom move = 1 3.32044e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12134 | 0.12134 | 0.12134 | 0.0 | 84.92 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 1.81 Comm | 0.0042477 | 0.0042477 | 0.0042477 | 0.0 | 2.97 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.12 Other | | 0.01452 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28373 -330.35744 -330.35744 -12.755699 -6.2784851 -10.033428 -21.955184 -330.35744 0 28400 -330.35744 -330.35744 4.3517939 4.9363876 2.8100371 5.308957 -330.35744 0 28500 -330.35744 -330.35744 -0.10831757 0.093980001 -0.22419329 -0.19473943 -330.35744 0 28600 -330.35744 -330.35744 -0.24922272 -0.10718159 -0.18531548 -0.4551711 -330.35744 0 28700 -330.35744 -330.35744 -0.03218786 -0.01949283 0.022066807 -0.099137557 -330.35744 0 28800 -330.35744 -330.35744 0.0016979904 0.0018206117 0.0014330143 0.0018403451 -330.35744 0 28900 -330.35744 -330.35744 7.5316516e-08 4.3761458e-06 -3.3298218e-07 -3.817214e-06 -330.35744 0 29000 -330.35744 -330.35744 -5.2804781e-08 -3.5954868e-08 -8.5897097e-08 -3.6562379e-08 -330.35744 0 29100 -330.35744 -330.35744 1.7631391e-08 2.0443665e-08 9.0509218e-09 2.3399586e-08 -330.35744 0 29141 -330.35744 -330.35744 -2.4864019e-10 -9.9112662e-10 -1.6425333e-09 1.8877394e-09 -330.35744 0 Loop time of 0.702232 on 1 procs for 768 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357435684 -330.357439593 -330.357439593 Force two-norm initial, final = 0.0315589 5.91183e-12 Force max component initial, final = 0.0271943 2.33821e-12 Final line search alpha, max atom move = 1 2.33821e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6052 | 0.6052 | 0.6052 | 0.0 | 86.18 Neigh | 0.0047069 | 0.0047069 | 0.0047069 | 0.0 | 0.67 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.13 Other | | 0.07095 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 29141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29141 -330.35889 -330.35889 -14.149971 -6.5084447 -11.342074 -24.599393 -330.35889 0 29200 -330.35889 -330.35889 0.010691657 -1.412071 1.3127219 0.13142412 -330.35889 0 29300 -330.35889 -330.35889 0.02627274 0.003965964 0.016967786 0.057884469 -330.35889 0 29400 -330.35889 -330.35889 0.058588888 0.038921282 0.011503969 0.12534141 -330.35889 0 29500 -330.35889 -330.35889 0.0012821805 0.041607875 -0.043105858 0.0053445245 -330.35889 0 29529 -330.35889 -330.35889 -0.0029162914 -0.0044345777 -0.0041519482 -0.00016234836 -330.35889 0 Loop time of 0.452362 on 1 procs for 388 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 = -330.358886634 -330.358891617 -330.358891617 Force two-norm initial, final = 0.0352783 1.07817e-05 Force max component initial, final = 0.0304691 5.49266e-06 Final line search alpha, max atom move = 1 5.49266e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39253 | 0.39253 | 0.39253 | 0.0 | 86.77 Neigh | 0.0041943 | 0.0041943 | 0.0041943 | 0.0 | 0.93 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 2.25 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.04494 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 29529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29529 -330.36064 -330.36064 -15.401187 -6.4095661 -12.644484 -27.149512 -330.36064 0 29600 -330.36064 -330.36064 -0.3013882 -0.58001829 0.45545084 -0.77959716 -330.36064 0 29700 -330.36064 -330.36064 -0.17724875 0.16866644 -0.34275205 -0.35766064 -330.36064 0 29800 -330.36064 -330.36064 -0.22530382 -0.2856468 -0.44413964 0.053874992 -330.36064 0 29900 -330.36064 -330.36064 0.030563453 0.038967272 0.043859837 0.00886325 -330.36064 0 29991 -330.36064 -330.36064 0.0005769872 -0.00013074457 -0.0021562182 0.0040179244 -330.36064 0 Loop time of 0.519121 on 1 procs for 462 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 = -330.360635916 -330.360642068 -330.360642068 Force two-norm initial, final = 0.0388133 5.7597e-06 Force max component initial, final = 0.0336273 4.97658e-06 Final line search alpha, max atom move = 1 4.97658e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45739 | 0.45739 | 0.45739 | 0.0 | 88.11 Neigh | 0.0045331 | 0.0045331 | 0.0045331 | 0.0 | 0.87 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 2.41 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.10 Other | | 0.04408 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 29991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29991 -330.36268 -330.36268 -16.501838 -5.9836597 -13.911802 -29.610053 -330.36268 0 30000 -330.36268 -330.36268 -0.73636851 -1.0553337 -1.3219051 0.16813322 -330.36268 0 30100 -330.36269 -330.36269 0.033573672 0.34444681 -0.52431685 0.28059105 -330.36269 0 30200 -330.36269 -330.36269 0.41018139 -0.0017077897 0.65545903 0.57679294 -330.36269 0 30300 -330.36269 -330.36269 0.038867782 0.040843011 -0.062986203 0.13874654 -330.36269 0 30400 -330.36269 -330.36269 -0.00025418371 4.1223188e-05 -9.8995129e-05 -0.00070477919 -330.36269 0 30500 -330.36269 -330.36269 -1.6157873e-05 0.00011045341 -0.00018102742 2.2100391e-05 -330.36269 0 30600 -330.36269 -330.36269 -2.1767728e-07 1.8155793e-07 -2.1327703e-07 -6.2131274e-07 -330.36269 0 30621 -330.36269 -330.36269 1.1689215e-07 2.5142916e-07 6.0581577e-08 3.8665705e-08 -330.36269 0 Loop time of 0.706101 on 1 procs for 630 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 = -330.362678669 -330.362686072 -330.362686072 Force two-norm initial, final = 0.0421754 4.50822e-10 Force max component initial, final = 0.0366743 3.1141e-10 Final line search alpha, max atom move = 1 3.1141e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60961 | 0.60961 | 0.60961 | 0.0 | 86.33 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 1.87 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 2.36 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06576 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 11 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 : 30621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30621 -330.36501 -330.36501 -17.459906 -5.2423925 -15.149473 -31.987853 -330.36501 0 30700 -330.36502 -330.36502 -0.059933261 -0.24549851 -0.5009687 0.56666743 -330.36502 0 30800 -330.36502 -330.36502 -0.047447403 -0.11753648 -0.10433243 0.079526695 -330.36502 0 30900 -330.36502 -330.36502 -0.0017955542 -0.015481529 -0.013152719 0.023247585 -330.36502 0 31000 -330.36502 -330.36502 7.3509215e-06 -0.0011850478 -0.0011124033 0.0023195038 -330.36502 0 31100 -330.36502 -330.36502 2.7148015e-07 -4.9761902e-06 1.331181e-05 -7.5211796e-06 -330.36502 0 31177 -330.36502 -330.36502 -1.0932339e-07 -9.4965202e-08 -9.9430403e-08 -1.3357457e-07 -330.36502 0 Loop time of 0.590115 on 1 procs for 556 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365008923 -330.365017637 -330.365017637 Force two-norm initial, final = 0.0453988 2.37603e-10 Force max component initial, final = 0.0396188 1.6544e-10 Final line search alpha, max atom move = 1 1.6544e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52014 | 0.52014 | 0.52014 | 0.0 | 88.14 Neigh | 0.0048389 | 0.0048389 | 0.0048389 | 0.0 | 0.82 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 2.49 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.11 Other | | 0.04968 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 31177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31177 -330.36762 -330.36762 -18.275011 -4.1955834 -16.359764 -34.269687 -330.36762 0 31200 -330.36763 -330.36763 -4.9377066 -7.9009765 -3.3367903 -3.575353 -330.36763 0 31300 -330.36763 -330.36763 0.23657887 -0.60352919 0.96027971 0.35298607 -330.36763 0 31400 -330.36763 -330.36763 0.25246892 0.44790348 0.0070299343 0.30247336 -330.36763 0 31500 -330.36763 -330.36763 0.16858662 0.070695581 0.27645159 0.15861269 -330.36763 0 31600 -330.36763 -330.36763 -0.0057988488 0.0028726282 0.010126306 -0.030395481 -330.36763 0 31644 -330.36763 -330.36763 -0.00010029971 -0.00015573903 0.00062159634 -0.00076675643 -330.36763 0 Loop time of 0.415116 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36761954 -330.367629616 -330.367629616 Force two-norm initial, final = 0.0484976 1.3026e-06 Force max component initial, final = 0.0424442 9.49658e-07 Final line search alpha, max atom move = 1 9.49658e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3562 | 0.3562 | 0.3562 | 0.0 | 85.81 Neigh | 0.004179 | 0.004179 | 0.004179 | 0.0 | 1.01 Comm | 0.012258 | 0.012258 | 0.012258 | 0.0 | 2.95 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.13 Other | | 0.04187 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 31644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31644 -330.3705 -330.3705 -18.95487 -2.8659029 -17.540075 -36.458631 -330.3705 0 31700 -330.37051 -330.37051 1.2398663 2.0575965 2.666697 -1.0046945 -330.37051 0 31800 -330.37051 -330.37051 0.14341305 0.31527543 -0.067694573 0.1826583 -330.37051 0 31900 -330.37051 -330.37051 -0.10936988 -0.077362979 -0.33711864 0.08637199 -330.37051 0 32000 -330.37051 -330.37051 -0.0051691552 -0.10612943 -0.051657715 0.14227968 -330.37051 0 32100 -330.37051 -330.37051 -0.0034618246 -0.0010208297 -0.0052242946 -0.0041403495 -330.37051 0 32200 -330.37051 -330.37051 1.9771961e-05 6.369877e-06 4.6508559e-05 6.4374458e-06 -330.37051 0 32300 -330.37051 -330.37051 3.1223091e-10 -1.7911676e-08 -9.3824077e-09 2.8230776e-08 -330.37051 0 32303 -330.37051 -330.37051 1.2869765e-08 1.1353193e-07 -1.4598392e-07 7.1061291e-08 -330.37051 0 Loop time of 0.662465 on 1 procs for 659 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370502228 -330.370513702 -330.370513702 Force two-norm initial, final = 0.051502 2.49228e-10 Force max component initial, final = 0.0451545 1.808e-10 Final line search alpha, max atom move = 1 1.808e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 88.25 Neigh | 0.0030468 | 0.0030468 | 0.0030468 | 0.0 | 0.46 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 2.49 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.05738 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32303 -330.37365 -330.37365 -19.511763 -1.286074 -18.693959 -38.555255 -330.37365 0 32400 -330.37366 -330.37366 0.11688311 -0.72021042 0.73737758 0.33348215 -330.37366 0 32500 -330.37366 -330.37366 -0.086857161 -0.26074846 -0.19043205 0.19060903 -330.37366 0 32600 -330.37366 -330.37366 -0.038441536 -0.049867464 -0.016439617 -0.049017526 -330.37366 0 32631 -330.37366 -330.37366 0.058864212 0.056725436 0.069884846 0.049982354 -330.37366 0 Loop time of 0.312171 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37364757 -330.373660468 -330.373660468 Force two-norm initial, final = 0.0544415 0.000136552 Force max component initial, final = 0.0477504 8.65503e-05 Final line search alpha, max atom move = 1 8.65503e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26921 | 0.26921 | 0.26921 | 0.0 | 86.24 Neigh | 0.0020599 | 0.0020599 | 0.0020599 | 0.0 | 0.66 Comm | 0.0090535 | 0.0090535 | 0.0090535 | 0.0 | 2.90 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.13 Other | | 0.03139 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32631 -330.37705 -330.37705 -19.902424 0.55891397 -19.751492 -40.514693 -330.37705 0 32700 -330.37706 -330.37706 0.086489484 -0.36324871 1.0630086 -0.4402914 -330.37706 0 32800 -330.37706 -330.37706 0.022376802 -0.063876899 0.1968798 -0.065872491 -330.37706 0 32900 -330.37706 -330.37706 0.01407332 0.0095454707 0.022357101 0.010317389 -330.37706 0 33000 -330.37706 -330.37706 -0.00030979215 0.000348338 0.00010038456 -0.001378099 -330.37706 0 33100 -330.37706 -330.37706 3.2677331e-07 -1.4536079e-06 -3.036808e-07 2.7376087e-06 -330.37706 0 33140 -330.37706 -330.37706 1.6788418e-07 1.0894877e-07 2.1965063e-07 1.7505314e-07 -330.37706 0 Loop time of 0.50534 on 1 procs for 509 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 = -330.377045089 -330.377059452 -330.377059452 Force two-norm initial, final = 0.0572532 3.74339e-10 Force max component initial, final = 0.0501761 2.72026e-10 Final line search alpha, max atom move = 1 2.72026e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44002 | 0.44002 | 0.44002 | 0.0 | 87.07 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.36 Comm | 0.014038 | 0.014038 | 0.014038 | 0.0 | 2.78 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04875 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33140 -330.38068 -330.38068 -20.319611 2.4557047 -20.924983 -42.489555 -330.38068 0 33200 -330.3807 -330.3807 -1.8486703 -1.6018871 -1.3723099 -2.5718137 -330.3807 0 33300 -330.3807 -330.3807 -0.072886089 0.16544998 0.11157564 -0.49568389 -330.3807 0 33400 -330.3807 -330.3807 0.0032865918 0.10187925 0.049404217 -0.14142369 -330.3807 0 33500 -330.3807 -330.3807 0.11550256 0.63518052 -0.69137529 0.40270243 -330.3807 0 33600 -330.3807 -330.3807 0.00010585876 0.00026384443 0.00034734017 -0.00029360832 -330.3807 0 33700 -330.3807 -330.3807 -1.6124651e-06 1.237649e-05 -8.2027528e-06 -9.0111322e-06 -330.3807 0 33800 -330.3807 -330.3807 -7.1054086e-08 -9.4296155e-08 -1.0270716e-07 -1.6158941e-08 -330.3807 0 33815 -330.3807 -330.3807 -2.8627241e-07 -3.8619802e-07 -4.9171534e-08 -4.2344768e-07 -330.3807 0 Loop time of 0.715459 on 1 procs for 675 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380683442 -330.380699241 -330.380699241 Force two-norm initial, final = 0.0602259 7.28934e-10 Force max component initial, final = 0.0526209 5.2442e-10 Final line search alpha, max atom move = 1 5.2442e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61569 | 0.61569 | 0.61569 | 0.0 | 86.06 Neigh | 0.0039294 | 0.0039294 | 0.0039294 | 0.0 | 0.55 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 2.47 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.11 Other | | 0.07722 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 33815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33815 -330.38455 -330.38455 -20.604103 4.5270076 -22.006894 -44.332422 -330.38455 0 33900 -330.38457 -330.38457 -0.080297341 0.039241745 -0.13419118 -0.14594259 -330.38457 0 34000 -330.38457 -330.38457 -0.14260059 -0.29557564 0.016227453 -0.14845358 -330.38457 0 34100 -330.38457 -330.38457 -0.10763834 -0.16938841 -0.0068236083 -0.14670299 -330.38457 0 34200 -330.38457 -330.38457 -0.035186225 -0.031673006 -0.038519958 -0.035365711 -330.38457 0 34243 -330.38457 -330.38457 -1.027367e-05 -1.1262728e-05 -8.2906076e-06 -1.1267673e-05 -330.38457 0 Loop time of 0.542071 on 1 procs for 428 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384550356 -330.384567616 -330.384567616 Force two-norm initial, final = 0.0630995 8.97231e-08 Force max component initial, final = 0.0549021 2.42265e-08 Final line search alpha, max atom move = 1 2.42265e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44533 | 0.44533 | 0.44533 | 0.0 | 82.15 Neigh | 0.0035591 | 0.0035591 | 0.0035591 | 0.0 | 0.66 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 4.42 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.09 Other | | 0.06865 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 34243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34243 -330.38863 -330.38863 -20.833517 6.6667048 -23.06937 -46.097885 -330.38863 0 34300 -330.38865 -330.38865 1.621664 1.8760332 1.5384549 1.450504 -330.38865 0 34400 -330.38865 -330.38865 -0.047622806 -0.049998146 -0.040023604 -0.052846667 -330.38865 0 34500 -330.38865 -330.38865 0.0002574176 0.00033152627 0.00034857202 9.21545e-05 -330.38865 0 34600 -330.38865 -330.38865 8.87059e-08 -3.6981839e-06 2.1812523e-06 1.7830493e-06 -330.38865 0 34700 -330.38865 -330.38865 -4.8742002e-09 7.0253175e-09 -4.0629088e-09 -1.7585009e-08 -330.38865 0 34742 -330.38865 -330.38865 3.3200884e-08 5.8644783e-08 -3.8151327e-08 7.9109197e-08 -330.38865 0 Loop time of 0.565099 on 1 procs for 499 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 = -330.388632941 -330.388651665 -330.388651665 Force two-norm initial, final = 0.0659678 1.31032e-10 Force max component initial, final = 0.0570874 9.79694e-11 Final line search alpha, max atom move = 1 9.79694e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49936 | 0.49936 | 0.49936 | 0.0 | 88.37 Neigh | 0.0056214 | 0.0056214 | 0.0056214 | 0.0 | 0.99 Comm | 0.013396 | 0.013396 | 0.013396 | 0.0 | 2.37 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.04601 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 34742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34742 -330.39292 -330.39292 -21.028604 8.8186935 -24.115249 -47.789257 -330.39292 0 34800 -330.39294 -330.39294 5.1557604 5.1201977 3.7399037 6.6071799 -330.39294 0 34900 -330.39294 -330.39294 -0.047239122 -0.19637508 0.15961475 -0.10495703 -330.39294 0 34975 -330.39294 -330.39294 0.00053823266 0.0007265813 -0.00058191552 0.0014700322 -330.39294 0 Loop time of 0.430267 on 1 procs for 233 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392917697 -330.392937881 -330.392937881 Force two-norm initial, final = 0.0688241 2.39198e-06 Force max component initial, final = 0.0591808 1.82047e-06 Final line search alpha, max atom move = 1 1.82047e-06 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37621 | 0.37621 | 0.37621 | 0.0 | 87.44 Neigh | 0.0087495 | 0.0087495 | 0.0087495 | 0.0 | 2.03 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 5.44 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.07 Other | | 0.02158 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 34975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34975 -330.39739 -330.39739 -21.201783 10.945053 -25.145931 -49.404472 -330.39739 0 35000 -330.39741 -330.39741 19.791767 17.382932 24.677532 17.314839 -330.39741 0 35100 -330.39741 -330.39741 -0.10838072 -0.24183918 0.10195116 -0.18525414 -330.39741 0 35200 -330.39741 -330.39741 -0.011586151 -0.012893413 -0.010725408 -0.011139632 -330.39741 0 35205 -330.39741 -330.39741 0.030027995 0.038613335 0.019540547 0.031930102 -330.39741 0 Loop time of 0.411137 on 1 procs for 230 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397390615 -330.397412248 -330.397412248 Force two-norm initial, final = 0.0716515 6.75575e-05 Force max component initial, final = 0.0611798 4.78146e-05 Final line search alpha, max atom move = 1 4.78146e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3585 | 0.3585 | 0.3585 | 0.0 | 87.20 Neigh | 0.0046542 | 0.0046542 | 0.0046542 | 0.0 | 1.13 Comm | 0.0061073 | 0.0061073 | 0.0061073 | 0.0 | 1.49 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.06 Other | | 0.04155 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 35205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35205 -330.40204 -330.40204 -21.334508 13.050996 -26.141416 -50.913105 -330.40204 0 35300 -330.40206 -330.40206 0.66795284 0.11743987 0.62831345 1.2581052 -330.40206 0 35400 -330.40206 -330.40206 0.0087369298 0.011954712 0.0035436927 0.010712385 -330.40206 0 35500 -330.40206 -330.40206 0.0006097972 0.00094539069 0.00063691627 0.00024708463 -330.40206 0 35600 -330.40206 -330.40206 -1.3292738e-07 2.2827885e-07 1.2695092e-07 -7.5401189e-07 -330.40206 0 35700 -330.40206 -330.40206 -1.618873e-09 -3.7061595e-09 -5.6138407e-09 4.4633813e-09 -330.40206 0 35702 -330.40206 -330.40206 3.9499213e-09 -5.2031198e-09 1.2741183e-08 4.3117004e-09 -330.40206 0 Loop time of 0.696088 on 1 procs for 497 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402037277 -330.402060334 -330.402060334 Force two-norm initial, final = 0.0743991 1.83867e-11 Force max component initial, final = 0.0630467 1.57775e-11 Final line search alpha, max atom move = 1 1.57775e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61045 | 0.61045 | 0.61045 | 0.0 | 87.70 Neigh | 0.0047188 | 0.0047188 | 0.0047188 | 0.0 | 0.68 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 1.64 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.07 Other | | 0.06896 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 35702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35702 -330.40684 -330.40684 -21.525201 14.988844 -27.161905 -52.402541 -330.40684 0 35800 -330.40687 -330.40687 1.2980956 0.45861317 2.7155129 0.7201609 -330.40687 0 35900 -330.40687 -330.40687 0.19637368 0.17500962 0.27585955 0.13825187 -330.40687 0 36000 -330.40687 -330.40687 0.00023017791 -6.2940287e-05 -0.00022869537 0.00098216939 -330.40687 0 36100 -330.40687 -330.40687 -3.0378546e-05 -9.2951019e-05 -4.3558415e-05 4.5373795e-05 -330.40687 0 36191 -330.40687 -330.40687 -4.258728e-09 -5.4346056e-09 2.4164593e-09 -9.7580377e-09 -330.40687 0 Loop time of 0.35948 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406842886 -330.406867352 -330.406867352 Force two-norm initial, final = 0.0771397 2.09425e-11 Force max component initial, final = 0.0648898 1.20835e-11 Final line search alpha, max atom move = 1 1.20835e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30978 | 0.30978 | 0.30978 | 0.0 | 86.17 Neigh | 0.0060396 | 0.0060396 | 0.0060396 | 0.0 | 1.68 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 2.88 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.12 Other | | 0.03282 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 36191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36191 -330.41179 -330.41179 -21.690669 16.84994 -28.148587 -53.77336 -330.41179 0 36200 -330.41181 -330.41181 1.8972532 -2.2173729 9.5990839 -1.6899514 -330.41181 0 36300 -330.41182 -330.41182 -1.5514255 -1.6941925 -2.6584127 -0.30167119 -330.41182 0 36400 -330.41182 -330.41182 0.065848314 -0.044424066 0.53643458 -0.29446557 -330.41182 0 36500 -330.41182 -330.41182 0.028372117 0.17518192 -0.21714827 0.1270827 -330.41182 0 36600 -330.41182 -330.41182 0.033756192 0.056891584 -0.011747973 0.056124964 -330.41182 0 36700 -330.41182 -330.41182 3.9462779e-05 0.00079053018 -0.00059525804 -7.688381e-05 -330.41182 0 36800 -330.41182 -330.41182 -2.8077499e-05 -1.5077757e-05 -4.0858313e-05 -2.8296426e-05 -330.41182 0 36900 -330.41182 -330.41182 -3.7888805e-07 8.0267176e-08 -7.3977419e-07 -4.7715713e-07 -330.41182 0 36976 -330.41182 -330.41182 2.6524715e-09 6.1793007e-09 4.4338151e-09 -2.6557012e-09 -330.41182 0 Loop time of 0.683407 on 1 procs for 785 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 = -330.411792335 -330.411818159 -330.411818159 Force two-norm initial, final = 0.0797493 1.30338e-11 Force max component initial, final = 0.0665858 7.65124e-12 Final line search alpha, max atom move = 1 7.65124e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59368 | 0.59368 | 0.59368 | 0.0 | 86.87 Neigh | 0.0052941 | 0.0052941 | 0.0052941 | 0.0 | 0.77 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 2.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.11 Other | | 0.06632 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 36976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36976 -330.41687 -330.41687 -21.858346 18.58794 -29.119202 -55.043777 -330.41687 0 37000 -330.41689 -330.41689 1.1221881 1.9616396 1.3016919 0.10323282 -330.41689 0 37100 -330.4169 -330.4169 0.45189538 0.0024002109 0.55440448 0.79888144 -330.4169 0 37200 -330.4169 -330.4169 0.28553309 0.43509479 0.21127974 0.21022474 -330.4169 0 37300 -330.4169 -330.4169 0.40615059 0.78234646 0.2004322 0.2356731 -330.4169 0 37400 -330.4169 -330.4169 0.082228867 -0.05730791 0.055911742 0.24808277 -330.4169 0 37500 -330.4169 -330.4169 -0.0073140794 0.070766497 -0.094865945 0.0021572093 -330.4169 0 37572 -330.4169 -330.4169 -0.014207185 -0.0099078909 -0.0038803664 -0.028833299 -330.4169 0 Loop time of 0.491123 on 1 procs for 596 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416870146 -330.416897267 -330.416897267 Force two-norm initial, final = 0.0822325 4.7406e-05 Force max component initial, final = 0.0681575 3.57033e-05 Final line search alpha, max atom move = 1 3.57033e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 83.34 Neigh | 0.017493 | 0.017493 | 0.017493 | 0.0 | 3.56 Comm | 0.022219 | 0.022219 | 0.022219 | 0.0 | 4.52 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04149 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 37572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37572 -330.42206 -330.42206 -22.039366 20.1905 -30.076306 -56.232291 -330.42206 0 37600 -330.42209 -330.42209 1.4300085 2.6493541 1.5343603 0.10631112 -330.42209 0 37700 -330.42209 -330.42209 -0.98683856 -0.58768494 -0.83119115 -1.5416396 -330.42209 0 37800 -330.42209 -330.42209 -0.41107341 -0.45865473 -0.68129866 -0.093266832 -330.42209 0 37900 -330.42209 -330.42209 -0.092645587 -0.30539323 0.12360421 -0.096147745 -330.42209 0 38000 -330.42209 -330.42209 0.0012577756 0.0004343861 0.0012266679 0.0021122728 -330.42209 0 38100 -330.42209 -330.42209 -0.00052792151 0.0001103555 0.00037456276 -0.0020686828 -330.42209 0 38200 -330.42209 -330.42209 7.4451689e-07 5.1368316e-07 -1.8147929e-06 3.5346605e-06 -330.42209 0 38300 -330.42209 -330.42209 -1.9919292e-09 -9.7932042e-08 6.6689816e-08 2.5266438e-08 -330.42209 0 38400 -330.42209 -330.42209 -1.9507094e-09 -9.1851781e-10 -1.5610913e-09 -3.3725192e-09 -330.42209 0 38414 -330.42209 -330.42209 1.1234847e-09 4.5519035e-10 -6.2870908e-10 3.5439728e-09 -330.42209 0 Loop time of 0.751633 on 1 procs for 842 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 = -330.422060608 -330.422088836 -330.422088836 Force two-norm initial, final = 0.0845945 8.00468e-12 Force max component initial, final = 0.0696277 4.38829e-12 Final line search alpha, max atom move = 1 4.38829e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66562 | 0.66562 | 0.66562 | 0.0 | 88.56 Neigh | 0.003602 | 0.003602 | 0.003602 | 0.0 | 0.48 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 2.37 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06369 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 38414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38414 -330.42735 -330.42735 -22.180897 21.689321 -31.002928 -57.229083 -330.42735 0 38500 -330.42738 -330.42738 2.268198 1.3128006 2.3635778 3.1282157 -330.42738 0 38600 -330.42738 -330.42738 0.021793673 0.040673701 0.056851315 -0.032143997 -330.42738 0 38700 -330.42738 -330.42738 0.0089435896 0.019139292 0.011838005 -0.0041465285 -330.42738 0 38800 -330.42738 -330.42738 -6.7954731e-05 -0.0003831804 -0.00031446151 0.00049377772 -330.42738 0 38900 -330.42738 -330.42738 1.5669504e-07 3.3436305e-07 2.8498927e-07 -1.4926719e-07 -330.42738 0 39000 -330.42738 -330.42738 5.7248717e-09 1.2192037e-08 6.6485915e-09 -1.6660134e-09 -330.42738 0 39044 -330.42738 -330.42738 -4.6589586e-10 6.0452389e-11 -5.351048e-10 -9.2303518e-10 -330.42738 0 Loop time of 0.488561 on 1 procs for 630 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.427347177 -330.42737663 -330.42737663 Force two-norm initial, final = 0.086722 4.15902e-12 Force max component initial, final = 0.0708604 1.14292e-12 Final line search alpha, max atom move = 1 1.14292e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42802 | 0.42802 | 0.42802 | 0.0 | 87.61 Neigh | 0.0051253 | 0.0051253 | 0.0051253 | 0.0 | 1.05 Comm | 0.013017 | 0.013017 | 0.013017 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.04178 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 39044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39044 -330.43271 -330.43271 -22.318709 23.062349 -31.910007 -58.108469 -330.43271 0 39100 -330.43274 -330.43274 -0.6238314 -3.5678994 -1.856597 3.5530022 -330.43274 0 39200 -330.43274 -330.43274 -0.0045638864 0.013033783 -0.10368616 0.076960715 -330.43274 0 39300 -330.43274 -330.43274 -0.020533865 -0.06346802 -0.020867831 0.022734257 -330.43274 0 39400 -330.43274 -330.43274 -0.00094687171 -0.00036016378 -0.01177611 0.0092956589 -330.43274 0 39500 -330.43274 -330.43274 -1.286336e-07 3.2530233e-09 5.7368383e-08 -4.4652222e-07 -330.43274 0 39586 -330.43274 -330.43274 -4.3408643e-08 -5.0609196e-08 -3.1105336e-08 -4.8511398e-08 -330.43274 0 Loop time of 0.496298 on 1 procs for 542 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.432713529 -330.432743969 -330.432743969 Force two-norm initial, final = 0.0886796 1.15025e-10 Force max component initial, final = 0.0719477 6.26585e-11 Final line search alpha, max atom move = 1 6.26585e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40034 | 0.40034 | 0.40034 | 0.0 | 80.67 Neigh | 0.013838 | 0.013838 | 0.013838 | 0.0 | 2.79 Comm | 0.012144 | 0.012144 | 0.012144 | 0.0 | 2.45 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.06937 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 39586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39586 -330.43814 -330.43814 -22.425448 24.328414 -32.788149 -58.81661 -330.43814 0 39600 -330.43817 -330.43817 0.93364539 -11.289285 3.8797899 10.210432 -330.43817 0 39700 -330.43817 -330.43817 -0.1169884 -0.32170183 0.10371617 -0.13297955 -330.43817 0 39800 -330.43817 -330.43817 -0.36569954 -0.27415432 -0.38959105 -0.43335326 -330.43817 0 39900 -330.43817 -330.43817 0.26245158 0.25156754 0.20700664 0.32878057 -330.43817 0 40000 -330.43817 -330.43817 -0.0052575348 -0.0041736928 -0.0061345076 -0.005464404 -330.43817 0 40100 -330.43817 -330.43817 -6.3039434e-05 -7.5901264e-05 -5.0063014e-05 -6.3154025e-05 -330.43817 0 40161 -330.43817 -330.43817 7.5610898e-06 7.174114e-06 8.0766826e-06 7.4324728e-06 -330.43817 0 Loop time of 0.432872 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.438142373 -330.438173641 -330.438173641 Force two-norm initial, final = 0.090412 1.66067e-08 Force max component initial, final = 0.0728229 9.99998e-09 Final line search alpha, max atom move = 1 9.99998e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37228 | 0.37228 | 0.37228 | 0.0 | 86.00 Neigh | 0.0074978 | 0.0074978 | 0.0074978 | 0.0 | 1.73 Comm | 0.012384 | 0.012384 | 0.012384 | 0.0 | 2.86 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.12 Other | | 0.04007 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 40161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40161 -330.44362 -330.44362 -22.492077 25.497897 -33.635664 -59.338463 -330.44362 0 40200 -330.44365 -330.44365 -3.0288389 -3.7425976 -2.588831 -2.7550882 -330.44365 0 40300 -330.44365 -330.44365 0.65775864 -0.53616465 0.32515712 2.1842834 -330.44365 0 40400 -330.44365 -330.44365 0.90999408 1.4707613 1.0126105 0.24661048 -330.44365 0 40500 -330.44365 -330.44365 0.37610189 -0.22385237 0.69730836 0.65484969 -330.44365 0 40600 -330.44365 -330.44365 -0.017031523 -0.012406741 -0.031692348 -0.0069954799 -330.44365 0 40700 -330.44365 -330.44365 0.0029904173 0.0034862271 0.0022854536 0.0031995713 -330.44365 0 40800 -330.44365 -330.44365 -0.00064420661 -0.0015714946 -0.00079832853 0.0004372033 -330.44365 0 40900 -330.44365 -330.44365 -9.8876739e-06 -1.8291253e-06 -6.2226245e-06 -2.1611272e-05 -330.44365 0 40952 -330.44365 -330.44365 9.2753485e-09 4.914372e-09 1.5564762e-08 7.3469119e-09 -330.44365 0 Loop time of 0.726472 on 1 procs for 791 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 = -330.443615903 -330.443647821 -330.443647821 Force two-norm initial, final = 0.0919058 2.73249e-11 Force max component initial, final = 0.0734674 1.92708e-11 Final line search alpha, max atom move = 1 1.92708e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63369 | 0.63369 | 0.63369 | 0.0 | 87.23 Neigh | 0.0066655 | 0.0066655 | 0.0066655 | 0.0 | 0.92 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.10 Other | | 0.06875 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 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 : 40952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40952 -330.44912 -330.44912 -22.50294 26.583655 -34.446222 -59.646254 -330.44912 0 41000 -330.44915 -330.44915 -0.12649788 4.8688618 -4.2179157 -1.0304398 -330.44915 0 41100 -330.44915 -330.44915 -0.071011196 -0.065071122 -0.081941555 -0.066020912 -330.44915 0 41200 -330.44915 -330.44915 0.0052346593 0.0084263849 -0.0010262138 0.0083038069 -330.44915 0 41300 -330.44915 -330.44915 -0.0050990685 -0.0042395525 -0.00082064417 -0.010237009 -330.44915 0 41400 -330.44915 -330.44915 -3.8904881e-07 -2.0413315e-05 1.9327307e-05 -8.1139338e-08 -330.44915 0 41500 -330.44915 -330.44915 -2.0991624e-09 -8.7094174e-09 -1.8848681e-09 4.2967983e-09 -330.44915 0 41527 -330.44915 -330.44915 4.140133e-08 4.2387724e-08 3.4141562e-08 4.7674705e-08 -330.44915 0 Loop time of 0.426719 on 1 procs for 575 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.449115608 -330.449147964 -330.449147964 Force two-norm initial, final = 0.0931341 9.04524e-11 Force max component initial, final = 0.0738468 5.90265e-11 Final line search alpha, max atom move = 1 5.90265e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36727 | 0.36727 | 0.36727 | 0.0 | 86.07 Neigh | 0.0076544 | 0.0076544 | 0.0076544 | 0.0 | 1.79 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 2.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.12 Other | | 0.03886 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 41527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41527 -330.45462 -330.45462 -22.448178 27.597992 -35.218342 -59.724183 -330.45462 0 41600 -330.45465 -330.45465 0.079170806 -0.24422537 -0.01231278 0.49405056 -330.45465 0 41700 -330.45465 -330.45465 0.22766803 0.076513959 0.44236485 0.16412526 -330.45465 0 41800 -330.45465 -330.45465 -0.056783255 -0.24453104 -0.14464407 0.21882534 -330.45465 0 41900 -330.45465 -330.45465 -0.0046094236 0.18068777 -0.15194283 -0.042573219 -330.45465 0 42000 -330.45465 -330.45465 8.5978322e-05 -2.9477939e-05 -0.0002429376 0.0005303505 -330.45465 0 42082 -330.45465 -330.45465 -1.7239762e-08 3.1887776e-06 -4.3890001e-07 -2.8015969e-06 -330.45465 0 Loop time of 0.49474 on 1 procs for 555 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 = -330.454622152 -330.454654714 -330.454654714 Force two-norm initial, final = 0.0940872 5.48988e-09 Force max component initial, final = 0.0739416 3.9476e-09 Final line search alpha, max atom move = 1 3.9476e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43411 | 0.43411 | 0.43411 | 0.0 | 87.74 Neigh | 0.0074947 | 0.0074947 | 0.0074947 | 0.0 | 1.51 Comm | 0.01242 | 0.01242 | 0.01242 | 0.0 | 2.51 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.10 Other | | 0.04012 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 42082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42082 -330.46012 -330.46012 -22.315176 28.552542 -35.947701 -59.55037 -330.46012 0 42100 -330.46014 -330.46014 -5.2627027 -9.9560604 -4.9600093 -0.87203858 -330.46014 0 42200 -330.46015 -330.46015 0.07969435 0.97360255 -0.28848047 -0.44603903 -330.46015 0 42300 -330.46015 -330.46015 -0.034588624 -0.023904926 -0.042673814 -0.037187132 -330.46015 0 42302 -330.46015 -330.46015 -0.0030233011 -0.0017084926 -0.0065829975 -0.00077841337 -330.46015 0 Loop time of 0.194446 on 1 procs for 220 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.460115296 -330.460147807 -330.460147807 Force two-norm initial, final = 0.0947486 1.11607e-05 Force max component initial, final = 0.0737248 8.14992e-06 Final line search alpha, max atom move = 1 8.14992e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16325 | 0.16325 | 0.16325 | 0.0 | 83.96 Neigh | 0.0090032 | 0.0090032 | 0.0090032 | 0.0 | 4.63 Comm | 0.0054946 | 0.0054946 | 0.0054946 | 0.0 | 2.83 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.12 Other | | 0.01641 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 42302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42302 -330.46557 -330.46557 -22.09736 29.456413 -36.638626 -59.109868 -330.46557 0 42400 -330.46561 -330.46561 -0.13735791 -1.4521388 2.3333299 -1.2932648 -330.46561 0 42500 -330.46561 -330.46561 0.69313714 1.1285979 0.70045384 0.25035965 -330.46561 0 42600 -330.46561 -330.46561 -0.061889866 0.16199242 -0.20809722 -0.13956481 -330.46561 0 42700 -330.46561 -330.46561 -0.0021370055 -0.0041771918 -0.0031656909 0.00093186614 -330.46561 0 42800 -330.46561 -330.46561 0.00041205657 0.00067129148 0.00025861131 0.00030626692 -330.46561 0 42900 -330.46561 -330.46561 -1.5174485e-05 2.6831786e-06 -2.9761633e-05 -1.8445002e-05 -330.46561 0 43000 -330.46561 -330.46561 2.7521824e-07 2.7793618e-07 2.5240525e-07 2.9531329e-07 -330.46561 0 43007 -330.46561 -330.46561 5.2624177e-07 5.6870699e-07 4.2080215e-07 5.8921617e-07 -330.46561 0 Loop time of 1.07043 on 1 procs for 705 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.465573816 -330.465605995 -330.465605995 Force two-norm initial, final = 0.0951145 1.15235e-09 Force max component initial, final = 0.0731778 7.29465e-10 Final line search alpha, max atom move = 1 7.29465e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90427 | 0.90427 | 0.90427 | 0.0 | 84.48 Neigh | 0.025594 | 0.025594 | 0.025594 | 0.0 | 2.39 Comm | 0.029058 | 0.029058 | 0.029058 | 0.0 | 2.71 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.1107 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 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 : 43007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43007 -330.47098 -330.47098 -21.776942 30.324502 -37.269439 -58.385887 -330.47098 0 43100 -330.47101 -330.47101 0.85736737 -0.47383624 0.30186878 2.7440696 -330.47101 0 43200 -330.47101 -330.47101 -0.096160311 0.15122756 -0.097322576 -0.34238591 -330.47101 0 43300 -330.47101 -330.47101 -0.0958807 -0.14706817 -0.073406533 -0.067167396 -330.47101 0 43333 -330.47101 -330.47101 0.014435709 0.0051852378 0.057527152 -0.019405263 -330.47101 0 Loop time of 0.260194 on 1 procs for 326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.470975385 -330.471006974 -330.471006974 Force two-norm initial, final = 0.0951699 0.000102672 Force max component initial, final = 0.0722799 7.12171e-05 Final line search alpha, max atom move = 1 7.12171e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21873 | 0.21873 | 0.21873 | 0.0 | 84.06 Neigh | 0.0092454 | 0.0092454 | 0.0092454 | 0.0 | 3.55 Comm | 0.0078423 | 0.0078423 | 0.0078423 | 0.0 | 3.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.12 Other | | 0.02403 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 22 Dangerous builds = 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 : 43333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43333 -330.4763 -330.4763 -21.342637 31.164217 -37.801732 -57.390397 -330.4763 0 43400 -330.47633 -330.47633 2.3534937 2.2920643 3.5132856 1.2551313 -330.47633 0 43500 -330.47633 -330.47633 -0.11834299 0.040061067 -0.18574795 -0.2093421 -330.47633 0 43600 -330.47633 -330.47633 -0.062862163 -0.094155246 0.08539519 -0.17982643 -330.47633 0 43700 -330.47633 -330.47633 0.020310189 0.067325523 0.0048646044 -0.01125956 -330.47633 0 43749 -330.47633 -330.47633 -0.012053604 -0.013890487 -0.016701027 -0.0055692965 -330.47633 0 Loop time of 0.386398 on 1 procs for 416 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 = -330.476296581 -330.476327349 -330.476327349 Force two-norm initial, final = 0.0949169 2.89074e-05 Force max component initial, final = 0.0710459 2.0675e-05 Final line search alpha, max atom move = 1 2.0675e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34111 | 0.34111 | 0.34111 | 0.0 | 88.28 Neigh | 0.0076113 | 0.0076113 | 0.0076113 | 0.0 | 1.97 Comm | 0.0089884 | 0.0089884 | 0.0089884 | 0.0 | 2.33 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.11 Other | | 0.02816 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 Dangerous builds = 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 : 43749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43749 -330.48151 -330.48151 -20.84533 31.953657 -38.420112 -56.069536 -330.48151 0 43800 -330.48154 -330.48154 -2.6322698 -1.5756199 -2.7614351 -3.5597543 -330.48154 0 43900 -330.48154 -330.48154 0.12954908 0.058787032 0.15725741 0.17260279 -330.48154 0 44000 -330.48154 -330.48154 0.00040842437 0.0014087759 -0.0003705086 0.00018700583 -330.48154 0 44044 -330.48154 -330.48154 1.4966297e-05 -0.00011609309 0.00019770251 -3.6710528e-05 -330.48154 0 Loop time of 0.497019 on 1 procs for 295 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.481513037 -330.4815426 -330.4815426 Force two-norm initial, final = 0.094407 7.5636e-07 Force max component initial, final = 0.0694092 2.44741e-07 Final line search alpha, max atom move = 1 2.44741e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41156 | 0.41156 | 0.41156 | 0.0 | 82.81 Neigh | 0.016447 | 0.016447 | 0.016447 | 0.0 | 3.31 Comm | 0.021388 | 0.021388 | 0.021388 | 0.0 | 4.30 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.07 Other | | 0.04722 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 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 : 44044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44044 -330.4866 -330.4866 -20.205379 32.752956 -38.903594 -54.4655 -330.4866 0 44100 -330.48663 -330.48663 0.88186848 -1.1945681 1.4191921 2.4209815 -330.48663 0 44200 -330.48663 -330.48663 0.012925697 0.031220905 0.066553744 -0.058997559 -330.48663 0 44300 -330.48663 -330.48663 -0.049361231 -0.046147821 -0.062397484 -0.039538389 -330.48663 0 44400 -330.48663 -330.48663 -0.00014076477 -0.00013486035 -0.00014447132 -0.00014296265 -330.48663 0 44483 -330.48663 -330.48663 1.4242612e-07 1.4519412e-07 1.727314e-07 1.0935283e-07 -330.48663 0 Loop time of 0.379612 on 1 procs for 439 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486598938 -330.486627097 -330.486627097 Force two-norm initial, final = 0.0935996 7.43354e-10 Force max component initial, final = 0.0674221 2.13824e-10 Final line search alpha, max atom move = 1 2.13824e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31492 | 0.31492 | 0.31492 | 0.0 | 82.96 Neigh | 0.018031 | 0.018031 | 0.018031 | 0.0 | 4.75 Comm | 0.01053 | 0.01053 | 0.01053 | 0.0 | 2.77 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.11 Other | | 0.03563 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 10 Dangerous builds = 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 : 44483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44483 -330.49153 -330.49153 -19.480441 33.515864 -39.366528 -52.59066 -330.49153 0 44500 -330.49155 -330.49155 3.6621836 3.8287593 4.683345 2.4744464 -330.49155 0 44600 -330.49155 -330.49155 -0.50918309 -0.49522483 -0.7972548 -0.23506964 -330.49155 0 44700 -330.49155 -330.49155 -0.31752151 -0.47807651 -0.27482526 -0.19966277 -330.49155 0 44800 -330.49155 -330.49155 -0.0076358228 -0.10709687 0.07187567 0.012313732 -330.49155 0 44900 -330.49155 -330.49155 9.249629e-05 0.0011249059 -0.00115076 0.00030334297 -330.49155 0 45000 -330.49155 -330.49155 6.0076563e-06 7.3663166e-06 6.5229203e-06 4.1337319e-06 -330.49155 0 45100 -330.49155 -330.49155 -1.7039521e-08 -4.1901202e-09 -4.8149363e-08 1.2209188e-09 -330.49155 0 45178 -330.49155 -330.49155 -1.1148514e-08 -9.9919411e-09 -1.2968363e-08 -1.0485239e-08 -330.49155 0 Loop time of 0.5542 on 1 procs for 695 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.491527578 -330.49155412 -330.49155412 Force two-norm initial, final = 0.0925643 2.65609e-11 Force max component initial, final = 0.0650999 1.60532e-11 Final line search alpha, max atom move = 1 1.60532e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4803 | 0.4803 | 0.4803 | 0.0 | 86.67 Neigh | 0.0073309 | 0.0073309 | 0.0073309 | 0.0 | 1.32 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.79 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.13 Other | | 0.05027 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 20 Dangerous builds = 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 : 45178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45178 -330.49627 -330.49627 -18.666785 34.254457 -39.798182 -50.45663 -330.49627 0 45200 -330.49629 -330.49629 2.3504592 2.3470705 2.4252363 2.2790708 -330.49629 0 45300 -330.4963 -330.4963 1.1723559 0.09921039 0.96422961 2.4536278 -330.4963 0 45400 -330.4963 -330.4963 0.095452776 -0.029742207 0.20740249 0.10869804 -330.4963 0 45500 -330.4963 -330.4963 0.088071667 0.18778029 0.083066605 -0.0066318985 -330.4963 0 45600 -330.4963 -330.4963 0.0035966389 0.004473446 0.0041040882 0.0022123826 -330.4963 0 45658 -330.4963 -330.4963 -0.00014148645 -0.00016413872 -0.00015551511 -0.00010480551 -330.4963 0 Loop time of 0.794436 on 1 procs for 480 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.496271149 -330.496295904 -330.496295904 Force two-norm initial, final = 0.0913291 4.47765e-07 Force max component initial, final = 0.0624571 2.03161e-07 Final line search alpha, max atom move = 1 2.03161e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68941 | 0.68941 | 0.68941 | 0.0 | 86.78 Neigh | 0.019473 | 0.019473 | 0.019473 | 0.0 | 2.45 Comm | 0.02342 | 0.02342 | 0.02342 | 0.0 | 2.95 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.06155 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45658 -330.5008 -330.5008 -17.757779 34.968192 -40.192532 -48.048998 -330.5008 0 45700 -330.50082 -330.50082 -2.4412997 -2.9144881 -0.55121608 -3.858195 -330.50082 0 45800 -330.50082 -330.50082 -0.38409047 -0.00041512305 -1.9818541 0.82999784 -330.50082 0 45900 -330.50082 -330.50082 -0.10512744 -0.50201431 0.05174101 0.13489098 -330.50082 0 46000 -330.50082 -330.50082 -0.15092965 -0.18058903 0.047302465 -0.31950239 -330.50082 0 46100 -330.50082 -330.50082 -0.06098738 -0.063767924 -0.06052618 -0.058668036 -330.50082 0 46129 -330.50082 -330.50082 0.016499786 0.018757861 0.017801627 0.012939871 -330.50082 0 Loop time of 0.56176 on 1 procs for 471 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.500800877 -330.500823699 -330.500823699 Force two-norm initial, final = 0.0898967 3.59797e-05 Force max component initial, final = 0.0594757 2.32169e-05 Final line search alpha, max atom move = 1 2.32169e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49835 | 0.49835 | 0.49835 | 0.0 | 88.71 Neigh | 0.0070443 | 0.0070443 | 0.0070443 | 0.0 | 1.25 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 4.10 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.08 Other | | 0.03279 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 46129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46129 -330.50509 -330.50509 -16.725747 35.675223 -40.520556 -45.331909 -330.50509 0 46200 -330.50511 -330.50511 -1.4611224 -1.3916481 0.26127542 -3.2529946 -330.50511 0 46300 -330.50511 -330.50511 -0.020440941 -0.011990582 -0.039765628 -0.0095666143 -330.50511 0 46400 -330.50511 -330.50511 -0.0023979437 -0.0043219232 -0.0039392503 0.0010673425 -330.50511 0 46500 -330.50511 -330.50511 3.7241521e-05 -7.0361225e-05 0.00010454256 7.7543226e-05 -330.50511 0 46600 -330.50511 -330.50511 -6.9242108e-11 5.8521256e-10 -3.2535522e-09 2.4606133e-09 -330.50511 0 46661 -330.50511 -330.50511 -7.1786283e-10 -1.9242932e-09 1.2774318e-10 -3.5703847e-10 -330.50511 0 Loop time of 0.411379 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.505087153 -330.505107907 -330.505107907 Force two-norm initial, final = 0.0882534 5.3219e-12 Force max component initial, final = 0.0561114 2.38169e-12 Final line search alpha, max atom move = 1 2.38169e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35513 | 0.35513 | 0.35513 | 0.0 | 86.33 Neigh | 0.0054424 | 0.0054424 | 0.0054424 | 0.0 | 1.32 Comm | 0.011833 | 0.011833 | 0.011833 | 0.0 | 2.88 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.03837 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 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 : 46661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46661 -330.5091 -330.5091 -15.625298 36.314176 -40.837065 -42.353005 -330.5091 0 46700 -330.50912 -330.50912 0.17627667 0.21833122 0.43699736 -0.12649856 -330.50912 0 46800 -330.50912 -330.50912 -0.025748976 0.016814684 -0.011107115 -0.082954496 -330.50912 0 46900 -330.50912 -330.50912 -0.14269028 -0.13473042 -0.16274138 -0.13059905 -330.50912 0 47000 -330.50912 -330.50912 -0.067002808 -0.061422875 -0.058610033 -0.080975514 -330.50912 0 47100 -330.50912 -330.50912 -0.003161773 -0.0021875322 -0.0020905331 -0.0052072537 -330.50912 0 47200 -330.50912 -330.50912 7.4051382e-06 -2.0774984e-05 -1.3400245e-05 5.6390644e-05 -330.50912 0 47300 -330.50912 -330.50912 1.7032973e-08 2.6105165e-07 3.1880686e-07 -5.2875959e-07 -330.50912 0 47314 -330.50912 -330.50912 7.0893845e-08 -1.6205405e-07 -1.0196093e-06 1.3943449e-06 -330.50912 0 Loop time of 0.495595 on 1 procs for 653 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509099645 -330.509118252 -330.509118252 Force two-norm initial, final = 0.0864687 2.22093e-09 Force max component initial, final = 0.0524232 1.72591e-09 Final line search alpha, max atom move = 1 1.72591e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42894 | 0.42894 | 0.42894 | 0.0 | 86.55 Neigh | 0.0053949 | 0.0053949 | 0.0053949 | 0.0 | 1.09 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 2.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.12 Other | | 0.04635 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47314 -330.51281 -330.51281 -14.402466 36.937736 -41.081337 -39.063799 -330.51281 0 47400 -330.51282 -330.51282 -0.83315289 -1.560562 1.1614759 -2.1003726 -330.51282 0 47500 -330.51282 -330.51282 -0.50701958 -0.47976241 0.14851459 -1.1898109 -330.51282 0 47600 -330.51282 -330.51282 -0.35325372 -0.26279819 -0.29208065 -0.50488232 -330.51282 0 47700 -330.51282 -330.51282 0.0023191759 0.0071420253 -0.018475782 0.018291285 -330.51282 0 47800 -330.51282 -330.51282 -0.0002799891 -0.0025187057 -0.00057837898 0.0022571173 -330.51282 0 47900 -330.51282 -330.51282 0.00018538561 0.0030394273 -0.00024519991 -0.0022380706 -330.51282 0 47944 -330.51282 -330.51282 -0.0025374502 -0.0049838564 -0.002316675 -0.00031181917 -330.51282 0 Loop time of 0.577765 on 1 procs for 630 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 = -330.51280753 -330.512823952 -330.512823952 Force two-norm initial, final = 0.0845309 6.85131e-06 Force max component initial, final = 0.0508484 6.1683e-06 Final line search alpha, max atom move = 1 6.1683e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51549 | 0.51549 | 0.51549 | 0.0 | 89.22 Neigh | 0.0059252 | 0.0059252 | 0.0059252 | 0.0 | 1.03 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.10 Other | | 0.04241 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 47944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47944 -330.51618 -330.51618 -13.062304 37.519546 -41.257619 -35.448839 -330.51618 0 48000 -330.51619 -330.51619 -0.53534075 1.0298309 -0.88053803 -1.7553152 -330.51619 0 48100 -330.51619 -330.51619 1.0522078 0.46862918 1.0033365 1.6846577 -330.51619 0 48200 -330.51619 -330.51619 0.31684171 0.30229 -0.015745855 0.66398098 -330.51619 0 48300 -330.51619 -330.51619 0.23408645 0.29076669 0.31024463 0.10124802 -330.51619 0 48400 -330.51619 -330.51619 -0.00045265301 0.010238631 0.0080197825 -0.019616373 -330.51619 0 48500 -330.51619 -330.51619 2.3552712e-05 2.3141603e-05 0.00016978286 -0.00012226633 -330.51619 0 48600 -330.51619 -330.51619 8.3917238e-07 8.9737932e-07 4.790412e-07 1.1410966e-06 -330.51619 0 48678 -330.51619 -330.51619 -7.5200172e-08 -1.3397019e-07 -4.2949369e-08 -4.8680954e-08 -330.51619 0 Loop time of 0.586595 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.516179716 -330.516193938 -330.516193938 Force two-norm initial, final = 0.0824599 1.95734e-10 Force max component initial, final = 0.0510658 1.65807e-10 Final line search alpha, max atom move = 1 1.65807e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50516 | 0.50516 | 0.50516 | 0.0 | 86.12 Neigh | 0.0066144 | 0.0066144 | 0.0066144 | 0.0 | 1.13 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 2.86 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.13 Other | | 0.05715 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 18 Dangerous builds = 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 : 48678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48678 -330.51919 -330.51919 -11.596913 38.069767 -41.353848 -31.506658 -330.51919 0 48700 -330.5192 -330.5192 3.2899676 3.3500587 3.992079 2.5277652 -330.5192 0 48800 -330.5192 -330.5192 -0.26410946 0.14972336 -0.60161968 -0.34043205 -330.5192 0 48900 -330.5192 -330.5192 0.038438177 0.06718683 -0.029107864 0.077235565 -330.5192 0 49000 -330.5192 -330.5192 -0.0014862843 -0.0022680528 0.003341912 -0.0055327121 -330.5192 0 49018 -330.5192 -330.5192 -5.2439086e-06 5.3182212e-05 -9.6099415e-05 2.7185477e-05 -330.5192 0 Loop time of 0.344428 on 1 procs for 340 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519185064 -330.519197127 -330.519197127 Force two-norm initial, final = 0.080311 4.74484e-07 Force max component initial, final = 0.0511843 1.52348e-07 Final line search alpha, max atom move = 1 1.52348e-07 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29804 | 0.29804 | 0.29804 | 0.0 | 86.53 Neigh | 0.0030911 | 0.0030911 | 0.0030911 | 0.0 | 0.90 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 5.59 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.09 Other | | 0.02364 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49018 -330.52179 -330.52179 -10.021266 38.566438 -41.376966 -27.25327 -330.52179 0 49100 -330.5218 -330.5218 0.25634544 -1.2148731 0.61167049 1.372239 -330.5218 0 49200 -330.5218 -330.5218 -0.38698882 -0.29060354 -0.94618135 0.075818444 -330.5218 0 49300 -330.5218 -330.5218 -0.24132843 -0.1067238 -0.0064186272 -0.61084285 -330.5218 0 49400 -330.5218 -330.5218 -0.00080252671 -0.025021824 -0.012755947 0.035370191 -330.5218 0 49500 -330.5218 -330.5218 1.7258333e-05 0.00012349811 0.00063270809 -0.0007044312 -330.5218 0 49501 -330.5218 -330.5218 0.012812928 0.012341547 0.012200364 0.013896872 -330.5218 0 Loop time of 0.385719 on 1 procs for 483 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.521792677 -330.52180269 -330.52180269 Force two-norm initial, final = 0.078154 2.75635e-05 Force max component initial, final = 0.0512123 1.72004e-05 Final line search alpha, max atom move = 1 1.72004e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33744 | 0.33744 | 0.33744 | 0.0 | 87.48 Neigh | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.35 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 2.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.11 Other | | 0.03574 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 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 : 49501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49501 -330.52397 -330.52397 -8.3248796 39.021322 -41.309796 -22.686164 -330.52397 0 49600 -330.52398 -330.52398 -0.37197644 -0.16401629 -0.39806178 -0.55385125 -330.52398 0 49700 -330.52398 -330.52398 -0.066327075 0.13892295 -0.19916072 -0.13874346 -330.52398 0 49800 -330.52398 -330.52398 -0.10432661 0.062415173 0.08422173 -0.45961673 -330.52398 0 49900 -330.52398 -330.52398 0.0011924772 -0.0017323277 0.0025644125 0.0027453467 -330.52398 0 50000 -330.52398 -330.52398 -0.00018945569 -4.3497242e-05 -0.00025167849 -0.00027319133 -330.52398 0 50100 -330.52398 -330.52398 -5.510917e-07 8.4148134e-08 1.096634e-06 -2.8340572e-06 -330.52398 0 50151 -330.52398 -330.52398 3.055392e-08 4.1740787e-08 3.5337266e-08 1.4583707e-08 -330.52398 0 Loop time of 0.495707 on 1 procs for 650 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523972181 -330.523980326 -330.523980326 Force two-norm initial, final = 0.0760647 1.16419e-10 Force max component initial, final = 0.0511286 5.16585e-11 Final line search alpha, max atom move = 1 5.16585e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43274 | 0.43274 | 0.43274 | 0.0 | 87.30 Neigh | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.19 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.12 Other | | 0.04674 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50151 -330.52569 -330.52569 -6.5534561 39.391615 -41.188577 -17.863407 -330.52569 0 50200 -330.5257 -330.5257 -0.72334641 -0.48878294 0.26373556 -1.9449918 -330.5257 0 50300 -330.5257 -330.5257 -0.19128523 -0.24483247 -0.39354538 0.06452215 -330.5257 0 50400 -330.5257 -330.5257 -0.28168786 -0.50738207 -0.29089286 -0.046788665 -330.5257 0 50500 -330.5257 -330.5257 -0.059810532 -0.14568877 -0.083964709 0.050221889 -330.5257 0 50600 -330.5257 -330.5257 -0.0028408094 -0.0034789296 -0.0019958866 -0.003047612 -330.5257 0 50700 -330.5257 -330.5257 -3.8147478e-06 -7.6345766e-06 -6.2034197e-06 2.3937528e-06 -330.5257 0 50800 -330.5257 -330.5257 -2.6791979e-08 1.365636e-07 4.4511659e-07 -6.6205612e-07 -330.5257 0 50900 -330.5257 -330.5257 -4.148402e-08 -3.5078326e-08 -5.872515e-08 -3.0648584e-08 -330.5257 0 50952 -330.5257 -330.5257 -5.5003117e-09 -7.0324126e-10 -1.1141929e-08 -4.6557644e-09 -330.5257 0 Loop time of 0.583343 on 1 procs for 801 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 = -330.525694022 -330.525700555 -330.525700555 Force two-norm initial, final = 0.0741593 1.95922e-11 Force max component initial, final = 0.0509782 1.37907e-11 Final line search alpha, max atom move = 1 1.37907e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51132 | 0.51132 | 0.51132 | 0.0 | 87.65 Neigh | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.11 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.12 Other | | 0.054 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50952 -330.52693 -330.52693 -4.6781256 39.707492 -40.977195 -12.764673 -330.52693 0 51000 -330.52693 -330.52693 1.3459809 1.1564626 2.0167697 0.86471044 -330.52693 0 51100 -330.52693 -330.52693 -0.024403886 0.10081389 -0.17474483 0.0007192833 -330.52693 0 51200 -330.52693 -330.52693 0.0060158852 0.050795167 -0.036538997 0.0037914856 -330.52693 0 51300 -330.52694 -330.52694 0.052637778 0.0097082508 -0.012057875 0.16026296 -330.52694 0 51385 -330.52694 -330.52694 0.00042392945 -0.0021671384 0.013742541 -0.010303615 -330.52694 0 Loop time of 0.315071 on 1 procs for 433 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526929759 -330.526935011 -330.526935011 Force two-norm initial, final = 0.0725226 2.15611e-05 Force max component initial, final = 0.0507162 1.70095e-05 Final line search alpha, max atom move = 1 1.70095e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27552 | 0.27552 | 0.27552 | 0.0 | 87.45 Neigh | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.32 Comm | 0.0090218 | 0.0090218 | 0.0090218 | 0.0 | 2.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.13 Other | | 0.02905 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51385 -330.52765 -330.52765 -2.7188694 39.949863 -40.673605 -7.4328659 -330.52765 0 51400 -330.52766 -330.52766 0.61779614 0.56233611 0.64038831 0.650664 -330.52766 0 51500 -330.52766 -330.52766 0.10729098 -0.028750055 0.13167991 0.21894309 -330.52766 0 51600 -330.52766 -330.52766 0.078446099 0.20892034 0.039086765 -0.012668803 -330.52766 0 51700 -330.52766 -330.52766 -0.22670685 -0.21235012 -0.28232117 -0.18544924 -330.52766 0 51800 -330.52766 -330.52766 0.0033811934 0.0033897806 0.0031236545 0.003630145 -330.52766 0 51900 -330.52766 -330.52766 -1.3579754e-07 1.4858533e-05 -1.0553682e-05 -4.7122442e-06 -330.52766 0 52000 -330.52766 -330.52766 -2.8950098e-08 -3.1734422e-08 -2.5554403e-08 -2.956147e-08 -330.52766 0 52086 -330.52766 -330.52766 8.459671e-09 1.4157532e-08 4.2014155e-08 -3.0792674e-08 -330.52766 0 Loop time of 0.757149 on 1 procs for 701 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 = -330.527652354 -330.527656734 -330.527656734 Force two-norm initial, final = 0.0712578 6.72054e-11 Force max component initial, final = 0.0503402 5.20021e-11 Final line search alpha, max atom move = 1 5.20021e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68863 | 0.68863 | 0.68863 | 0.0 | 90.95 Neigh | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.17 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 2.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.09 Other | | 0.05113 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52086 -330.52784 -330.52784 -0.68754722 40.119318 -40.320391 -1.8615687 -330.52784 0 52100 -330.52784 -330.52784 1.3935981 1.1683832 1.5367961 1.4756149 -330.52784 0 52200 -330.52784 -330.52784 -0.29305249 -0.33125982 -0.37587198 -0.17202565 -330.52784 0 52300 -330.52784 -330.52784 -0.040116619 -0.059610737 -0.049442449 -0.011296671 -330.52784 0 52313 -330.52784 -330.52784 0.022714155 0.022315426 0.024724418 0.021102619 -330.52784 0 Loop time of 0.314894 on 1 procs for 227 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527836469 -330.527840451 -330.527840451 Force two-norm initial, final = 0.0705098 5.56208e-05 Force max component initial, final = 0.0499029 3.06021e-05 Final line search alpha, max atom move = 1 3.06021e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29008 | 0.29008 | 0.29008 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005456 | 0.005456 | 0.005456 | 0.0 | 1.73 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.08 Other | | 0.01905 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52313 -330.52757 -330.52757 0.83877295 -37.98422 38.128383 2.3721561 -330.52757 0 52400 -330.52757 -330.52757 0.012577438 -0.041702356 -0.018453794 0.097888466 -330.52757 0 52500 -330.52757 -330.52757 0.020073145 0.021206838 0.020471892 0.018540706 -330.52757 0 52600 -330.52757 -330.52757 -0.0072972038 -0.0058872962 -0.0089944891 -0.007009826 -330.52757 0 52700 -330.52757 -330.52757 6.5798771e-05 0.00031716639 -0.00017863621 5.8866133e-05 -330.52757 0 52752 -330.52757 -330.52757 1.3261362e-08 -1.3810143e-08 -2.676641e-08 8.0360639e-08 -330.52757 0 Loop time of 0.359334 on 1 procs for 439 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 = -330.527570397 -330.527573658 -330.527573658 Force two-norm initial, final = 0.0667366 1.3112e-10 Force max component initial, final = 0.0471899 9.9459e-11 Final line search alpha, max atom move = 1 9.9459e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31574 | 0.31574 | 0.31574 | 0.0 | 87.87 Neigh | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.26 Comm | 0.0096788 | 0.0096788 | 0.0096788 | 0.0 | 2.69 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.03248 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52752 -330.52678 -330.52678 2.2988505 -38.214003 38.368325 6.7422289 -330.52678 0 52800 -330.52678 -330.52678 -0.00028394014 0.30723676 0.77037851 -1.0784671 -330.52678 0 52900 -330.52678 -330.52678 0.038853273 -0.073534893 0.36304268 -0.17294797 -330.52678 0 53000 -330.52678 -330.52678 0.010664518 -0.071947485 0.098841153 0.0050998851 -330.52678 0 53100 -330.52678 -330.52678 0.01206245 0.08767658 -0.072054816 0.020565586 -330.52678 0 53152 -330.52678 -330.52678 -0.0041023844 -0.001986636 -0.006269336 -0.0040511812 -330.52678 0 Loop time of 0.301728 on 1 procs for 400 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526775848 -330.526779507 -330.526779507 Force two-norm initial, final = 0.067628 9.77147e-06 Force max component initial, final = 0.047487 7.75893e-06 Final line search alpha, max atom move = 1 7.75893e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26269 | 0.26269 | 0.26269 | 0.0 | 87.06 Neigh | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.55 Comm | 0.0086169 | 0.0086169 | 0.0086169 | 0.0 | 2.86 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.12 Other | | 0.02835 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53152 -330.52548 -330.52548 3.7154467 -38.350225 38.557573 10.938992 -330.52548 0 53200 -330.52548 -330.52548 0.0098552165 0.11949803 0.40402576 -0.49395814 -330.52548 0 53300 -330.52548 -330.52548 0.12215096 0.032368545 0.15037099 0.18371334 -330.52548 0 53400 -330.52548 -330.52548 0.0031613495 5.2629657e-05 0.0098777169 -0.00044629812 -330.52548 0 53500 -330.52548 -330.52548 0.00055287953 0.00105525 -0.0004057214 0.00100911 -330.52548 0 53502 -330.52548 -330.52548 0.00046944398 -0.00025708234 0.0020704972 -0.00040508291 -330.52548 0 Loop time of 0.262419 on 1 procs for 350 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 = -330.525477283 -330.525481683 -330.525481683 Force two-norm initial, final = 0.0687987 3.16829e-06 Force max component initial, final = 0.0477213 2.56246e-06 Final line search alpha, max atom move = 1 2.56246e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22897 | 0.22897 | 0.22897 | 0.0 | 87.25 Neigh | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.50 Comm | 0.0074403 | 0.0074403 | 0.0074403 | 0.0 | 2.84 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.11 Other | | 0.02431 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53502 -330.5237 -330.5237 5.0735868 -38.410363 38.691246 14.939878 -330.5237 0 53600 -330.52371 -330.52371 0.14661948 -0.14502553 0.36405184 0.22083213 -330.52371 0 53700 -330.52371 -330.52371 0.32054722 0.19986297 0.22149649 0.54028221 -330.52371 0 53800 -330.52371 -330.52371 0.37079178 0.26022486 0.41197136 0.44017912 -330.52371 0 53900 -330.52371 -330.52371 0.00051736251 -0.0096558557 -0.0027261051 0.013934048 -330.52371 0 54000 -330.52371 -330.52371 -1.1963491e-05 -4.1617231e-05 0.000235388 -0.00022966124 -330.52371 0 54100 -330.52371 -330.52371 -3.8844313e-06 -8.6415958e-06 1.1960441e-06 -4.207742e-06 -330.52371 0 54142 -330.52371 -330.52371 -3.0960612e-07 -2.8920422e-07 -2.9885359e-07 -3.4076056e-07 -330.52371 0 Loop time of 0.65987 on 1 procs for 640 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523699748 -330.523705181 -330.523705181 Force two-norm initial, final = 0.070184 7.73029e-10 Force max component initial, final = 0.0478869 4.21745e-10 Final line search alpha, max atom move = 1 4.21745e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54881 | 0.54881 | 0.54881 | 0.0 | 83.17 Neigh | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.10 Comm | 0.033772 | 0.033772 | 0.033772 | 0.0 | 5.12 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.07593 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54142 -330.52147 -330.52147 6.3538049 -38.403532 38.744407 18.72054 -330.52147 0 54200 -330.52148 -330.52148 0.33072014 0.51016599 0.18836265 0.29363178 -330.52148 0 54300 -330.52148 -330.52148 0.18455802 0.063523607 0.18799092 0.30215953 -330.52148 0 54400 -330.52148 -330.52148 0.037517612 0.031082966 0.047851193 0.033618677 -330.52148 0 54500 -330.52148 -330.52148 -0.024231078 -0.015478514 -0.034531604 -0.022683117 -330.52148 0 54600 -330.52148 -330.52148 0.00021817317 0.00017648381 0.00013843859 0.0003395971 -330.52148 0 54700 -330.52148 -330.52148 2.8689926e-06 3.2423409e-06 3.4812923e-06 1.8833446e-06 -330.52148 0 54800 -330.52148 -330.52148 -6.9937392e-08 -3.0133551e-08 1.83321e-07 -3.6299963e-07 -330.52148 0 54883 -330.52148 -330.52148 2.0084076e-08 2.1655462e-08 1.627384e-08 2.2322927e-08 -330.52148 0 Loop time of 1.16638 on 1 procs for 741 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.521469386 -330.521476087 -330.521476087 Force two-norm initial, final = 0.0716934 4.72303e-11 Force max component initial, final = 0.0479529 2.76282e-11 Final line search alpha, max atom move = 1 2.76282e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 89.84 Neigh | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 1.42 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1005 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54883 -330.51881 -330.51881 7.5585638 -38.329606 38.730085 22.275212 -330.51881 0 54900 -330.51882 -330.51882 -6.6834448 -5.320668 -9.8972365 -4.8324298 -330.51882 0 55000 -330.51882 -330.51882 0.0030870835 0.023391485 -0.037935082 0.023804847 -330.51882 0 55100 -330.51882 -330.51882 0.001932056 0.00034396254 0.0024821772 0.0029700284 -330.51882 0 55137 -330.51882 -330.51882 -0.0067823919 -0.03350104 -0.0062250653 0.01937893 -330.51882 0 Loop time of 0.460511 on 1 procs for 254 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518813203 -330.518821351 -330.518821351 Force two-norm initial, final = 0.0732703 4.90231e-05 Force max component initial, final = 0.0479355 4.14663e-05 Final line search alpha, max atom move = 1 4.14663e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42839 | 0.42839 | 0.42839 | 0.0 | 93.02 Neigh | 0.0036659 | 0.0036659 | 0.0036659 | 0.0 | 0.80 Comm | 0.0064268 | 0.0064268 | 0.0064268 | 0.0 | 1.40 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.06 Other | | 0.02168 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55137 -330.51576 -330.51576 8.676803 -38.224757 38.640616 25.614549 -330.51576 0 55200 -330.51577 -330.51577 -0.050911368 0.36845488 -0.59532209 0.074133106 -330.51577 0 55300 -330.51577 -330.51577 -0.12410606 -0.45943401 0.18018451 -0.093068676 -330.51577 0 55400 -330.51577 -330.51577 -0.013047873 -0.093461346 0.089419225 -0.035101499 -330.51577 0 55500 -330.51577 -330.51577 0.050709194 0.05897109 -0.23357678 0.32673328 -330.51577 0 55600 -330.51577 -330.51577 -1.5992034e-05 -7.6348882e-05 -0.00029863269 0.00032700547 -330.51577 0 55700 -330.51577 -330.51577 4.6161915e-07 -1.4095512e-08 2.9851445e-07 1.1004385e-06 -330.51577 0 55775 -330.51577 -330.51577 -5.3012062e-08 -2.5195733e-08 -7.3260897e-08 -6.0579556e-08 -330.51577 0 Loop time of 0.530144 on 1 procs for 638 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.515758833 -330.515768568 -330.515768568 Force two-norm initial, final = 0.0748858 1.21908e-10 Force max component initial, final = 0.0478251 9.0671e-11 Final line search alpha, max atom move = 1 9.0671e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46504 | 0.46504 | 0.46504 | 0.0 | 87.72 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.25 Comm | 0.014644 | 0.014644 | 0.014644 | 0.0 | 2.76 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.04842 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55775 -330.51233 -330.51233 9.7248016 -37.992015 38.495326 28.671094 -330.51233 0 55800 -330.51234 -330.51234 0.91972574 0.94650834 0.92705473 0.88561416 -330.51234 0 55900 -330.51235 -330.51235 -0.03759919 -0.11862447 -0.0044688346 0.010295736 -330.51235 0 56000 -330.51235 -330.51235 -0.03388037 -0.040567867 -0.01476114 -0.046312102 -330.51235 0 56042 -330.51235 -330.51235 -0.014184614 -0.014251337 -0.013001273 -0.015301232 -330.51235 0 Loop time of 0.393258 on 1 procs for 267 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.512334398 -330.512345761 -330.512345761 Force two-norm initial, final = 0.0763925 3.56635e-05 Force max component initial, final = 0.0476457 1.89381e-05 Final line search alpha, max atom move = 1 1.89381e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35998 | 0.35998 | 0.35998 | 0.0 | 91.54 Neigh | 0.0037262 | 0.0037262 | 0.0037262 | 0.0 | 0.95 Comm | 0.011479 | 0.011479 | 0.011479 | 0.0 | 2.92 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.07 Other | | 0.01776 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56042 -330.50857 -330.50857 10.666593 -37.7478 38.264225 31.483353 -330.50857 0 56100 -330.50858 -330.50858 0.31712876 0.29100096 0.28778717 0.37259816 -330.50858 0 56200 -330.50858 -330.50858 0.021567645 0.081711201 -0.014473481 -0.0025347852 -330.50858 0 56300 -330.50858 -330.50858 4.9960491e-05 0.00050140632 -0.00064922209 0.00029769724 -330.50858 0 56311 -330.50858 -330.50858 -0.0004032366 -0.0002836176 -0.0002240232 -0.00070206899 -330.50858 0 Loop time of 0.324956 on 1 procs for 269 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508568166 -330.508581184 -330.508581184 Force two-norm initial, final = 0.0778326 9.82631e-07 Force max component initial, final = 0.0473602 8.68947e-07 Final line search alpha, max atom move = 1 8.68947e-07 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27289 | 0.27289 | 0.27289 | 0.0 | 83.98 Neigh | 0.0022302 | 0.0022302 | 0.0022302 | 0.0 | 0.69 Comm | 0.017954 | 0.017954 | 0.017954 | 0.0 | 5.52 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.09 Other | | 0.03154 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56311 -330.50449 -330.50449 11.5492 -37.419815 37.994639 34.072777 -330.50449 0 56400 -330.5045 -330.5045 0.021021152 0.12944704 -0.19768904 0.13130545 -330.5045 0 56500 -330.5045 -330.5045 -0.00050696418 -0.00090984586 0.00024014357 -0.00085119027 -330.5045 0 56600 -330.5045 -330.5045 -0.00010013319 -0.00026621557 -0.00032755901 0.000293375 -330.5045 0 56625 -330.5045 -330.5045 2.6721006e-06 3.5528562e-06 7.7249741e-06 -3.2615284e-06 -330.5045 0 Loop time of 0.28063 on 1 procs for 314 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504488445 -330.50450312 -330.50450312 Force two-norm initial, final = 0.0791654 6.08196e-08 Force max component initial, final = 0.047027 1.44013e-08 Final line search alpha, max atom move = 1 1.44013e-08 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2399 | 0.2399 | 0.2399 | 0.0 | 85.49 Neigh | 0.00457 | 0.00457 | 0.00457 | 0.0 | 1.63 Comm | 0.0081244 | 0.0081244 | 0.0081244 | 0.0 | 2.90 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.12 Other | | 0.02764 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 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 : 56625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56625 -330.50012 -330.50012 12.330453 -37.05122 37.649569 36.393011 -330.50012 0 56700 -330.50014 -330.50014 0.25239321 0.54888875 0.30371253 -0.095421642 -330.50014 0 56800 -330.50014 -330.50014 -0.018212855 -0.22574019 0.12840951 0.042692114 -330.50014 0 56900 -330.50014 -330.50014 -0.11107804 -0.10203073 -0.037722186 -0.19348119 -330.50014 0 57000 -330.50014 -330.50014 0.1070478 0.10901497 0.13489574 0.077232708 -330.50014 0 57032 -330.50014 -330.50014 0.05407062 0.056264352 0.040775837 0.06517167 -330.50014 0 Loop time of 0.336107 on 1 procs for 407 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.500123458 -330.500139714 -330.500139714 Force two-norm initial, final = 0.0803336 0.000118108 Force max component initial, final = 0.0466004 8.06642e-05 Final line search alpha, max atom move = 1 8.06642e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28783 | 0.28783 | 0.28783 | 0.0 | 85.64 Neigh | 0.0068147 | 0.0068147 | 0.0068147 | 0.0 | 2.03 Comm | 0.0098979 | 0.0098979 | 0.0098979 | 0.0 | 2.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.11 Other | | 0.0311 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 57032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57032 -330.4955 -330.4955 13.08118 -36.574286 37.287377 38.530449 -330.4955 0 57100 -330.49552 -330.49552 -1.2016612 -2.7421975 -0.51031695 -0.35246913 -330.49552 0 57200 -330.49552 -330.49552 0.020181616 -0.04112616 -0.04094217 0.14261318 -330.49552 0 57300 -330.49552 -330.49552 0.05330835 0.098272282 0.10132629 -0.039673521 -330.49552 0 57400 -330.49552 -330.49552 -0.012936755 -0.011518835 -0.014271934 -0.013019494 -330.49552 0 57451 -330.49552 -330.49552 -0.002149952 -0.0053092243 -0.0045097869 0.0033691551 -330.49552 0 Loop time of 0.321064 on 1 procs for 419 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.495501055 -330.495518815 -330.495518815 Force two-norm initial, final = 0.081367 9.67127e-06 Force max component initial, final = 0.0476913 6.57199e-06 Final line search alpha, max atom move = 1 6.57199e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27791 | 0.27791 | 0.27791 | 0.0 | 86.56 Neigh | 0.0046167 | 0.0046167 | 0.0046167 | 0.0 | 1.44 Comm | 0.0091116 | 0.0091116 | 0.0091116 | 0.0 | 2.84 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.13 Other | | 0.02896 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 57451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57451 -330.49065 -330.49065 13.654388 -36.161708 36.796897 40.327975 -330.49065 0 57500 -330.49067 -330.49067 0.8201149 0.63311622 1.3101631 0.51706539 -330.49067 0 57600 -330.49067 -330.49067 0.17136709 0.18953497 0.12190235 0.20266395 -330.49067 0 57700 -330.49067 -330.49067 0.00096910461 0.037208347 -0.028682689 -0.0056183441 -330.49067 0 57800 -330.49067 -330.49067 -0.011630984 -0.019836204 -0.002793137 -0.01226361 -330.49067 0 57900 -330.49067 -330.49067 3.8855106e-07 -4.6799803e-06 -3.0801343e-06 8.9257678e-06 -330.49067 0 57948 -330.49067 -330.49067 2.9912858e-06 9.4379939e-06 -6.4785463e-06 6.0144098e-06 -330.49067 0 Loop time of 0.39112 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.490648693 -330.490667828 -330.490667828 Force two-norm initial, final = 0.0821729 1.60853e-08 Force max component initial, final = 0.0499169 1.16829e-08 Final line search alpha, max atom move = 1 1.16829e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33916 | 0.33916 | 0.33916 | 0.0 | 86.72 Neigh | 0.0039134 | 0.0039134 | 0.0039134 | 0.0 | 1.00 Comm | 0.011159 | 0.011159 | 0.011159 | 0.0 | 2.85 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.12 Other | | 0.0363 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 57948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57948 -330.48559 -330.48559 14.225804 -35.628656 36.32103 41.985039 -330.48559 0 58000 -330.48561 -330.48561 1.4587257 2.2303024 -0.1098146 2.2556892 -330.48561 0 58100 -330.48561 -330.48561 0.76749797 0.16810103 1.4844818 0.64991109 -330.48561 0 58200 -330.48561 -330.48561 1.0263825 -0.013369062 1.7467911 1.3457254 -330.48561 0 58300 -330.48561 -330.48561 0.045610349 -0.32303673 0.20860207 0.25126571 -330.48561 0 58400 -330.48561 -330.48561 0.0014141719 0.001417315 0.001799318 0.0010258826 -330.48561 0 58452 -330.48561 -330.48561 0.0058173088 -0.0010309404 0.011432133 0.0070507337 -330.48561 0 Loop time of 0.383859 on 1 procs for 504 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 = -330.485593162 -330.48561358 -330.48561358 Force two-norm initial, final = 0.0828547 1.67349e-05 Force max component initial, final = 0.0519686 1.41503e-05 Final line search alpha, max atom move = 1 1.41503e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33301 | 0.33301 | 0.33301 | 0.0 | 86.75 Neigh | 0.0044229 | 0.0044229 | 0.0044229 | 0.0 | 1.15 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 2.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03513 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58452 -330.48036 -330.48036 14.737329 -35.049189 35.814852 43.446323 -330.48036 0 58500 -330.48038 -330.48038 -0.81289826 -1.3680567 -0.8687985 -0.20183961 -330.48038 0 58600 -330.48038 -330.48038 -0.43662615 -0.44583477 -0.034596759 -0.82944692 -330.48038 0 58700 -330.48038 -330.48038 -0.6400721 0.062644122 -1.2763312 -0.70652918 -330.48038 0 58800 -330.48038 -330.48038 -0.26391642 -0.31830274 -0.52839406 0.054947553 -330.48038 0 58900 -330.48038 -330.48038 -0.0060122584 -0.014078926 -0.0051898496 0.0012320001 -330.48038 0 59000 -330.48038 -330.48038 -3.982265e-06 -8.5691303e-06 -2.0496705e-05 1.7119041e-05 -330.48038 0 59100 -330.48038 -330.48038 -3.8831229e-08 -8.7710585e-07 -1.9081024e-07 9.514224e-07 -330.48038 0 59123 -330.48038 -330.48038 2.0586711e-08 -2.1107128e-07 2.0825461e-07 6.4576807e-08 -330.48038 0 Loop time of 0.506309 on 1 procs for 671 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480360667 -330.480382233 -330.480382233 Force two-norm initial, final = 0.0833775 3.84684e-10 Force max component initial, final = 0.0537782 2.61284e-10 Final line search alpha, max atom move = 1 2.61284e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44005 | 0.44005 | 0.44005 | 0.0 | 86.91 Neigh | 0.0041094 | 0.0041094 | 0.0041094 | 0.0 | 0.81 Comm | 0.01436 | 0.01436 | 0.01436 | 0.0 | 2.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.12 Other | | 0.04708 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59123 -330.47498 -330.47498 15.183301 -34.412356 35.25582 44.70644 -330.47498 0 59200 -330.475 -330.475 0.31504056 0.38140955 0.016910854 0.54680128 -330.475 0 59300 -330.475 -330.475 0.044656569 0.019991336 0.072427834 0.041550538 -330.475 0 59400 -330.475 -330.475 0.030955369 0.016842442 0.026629588 0.049394077 -330.475 0 59496 -330.475 -330.475 1.4971236e-05 -9.6835347e-05 0.00079030311 -0.00064855405 -330.475 0 Loop time of 0.261215 on 1 procs for 373 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474976663 -330.474999228 -330.474999228 Force two-norm initial, final = 0.083705 2.47741e-06 Force max component initial, final = 0.0553388 9.78241e-07 Final line search alpha, max atom move = 1 9.78241e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22642 | 0.22642 | 0.22642 | 0.0 | 86.68 Neigh | 0.003794 | 0.003794 | 0.003794 | 0.0 | 1.45 Comm | 0.0072753 | 0.0072753 | 0.0072753 | 0.0 | 2.79 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.12 Other | | 0.02336 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59496 -330.46947 -330.46947 15.592229 -33.71835 34.68802 45.807017 -330.46947 0 59500 -330.46947 -330.46947 -12.241674 -22.858762 -21.491442 7.6251819 -330.46947 0 59600 -330.46949 -330.46949 -0.43446766 -0.45649037 -0.71297663 -0.13393598 -330.46949 0 59700 -330.46949 -330.46949 -0.22699007 0.079370857 -0.65035871 -0.10998236 -330.46949 0 59800 -330.46949 -330.46949 -0.041934848 -0.00046473893 -0.045857231 -0.079482572 -330.46949 0 59900 -330.46949 -330.46949 -0.00067028804 -0.00055986306 -0.00061267656 -0.0008383245 -330.46949 0 60000 -330.46949 -330.46949 -3.8539872e-07 -4.6954458e-07 -5.0898178e-07 -1.7766979e-07 -330.46949 0 60047 -330.46949 -330.46949 3.267367e-09 7.0693361e-09 5.9947318e-09 -3.261967e-09 -330.46949 0 Loop time of 0.40282 on 1 procs for 551 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469465795 -330.469489223 -330.469489223 Force two-norm initial, final = 0.0838923 1.42081e-11 Force max component initial, final = 0.056702 8.75133e-12 Final line search alpha, max atom move = 1 8.75133e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34871 | 0.34871 | 0.34871 | 0.0 | 86.57 Neigh | 0.0056095 | 0.0056095 | 0.0056095 | 0.0 | 1.39 Comm | 0.011416 | 0.011416 | 0.011416 | 0.0 | 2.83 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.11 Other | | 0.03654 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60047 -330.46385 -330.46385 15.954635 -32.963075 34.093775 46.733205 -330.46385 0 60100 -330.46387 -330.46387 2.0378781 2.2724758 0.22333609 3.6178226 -330.46387 0 60200 -330.46388 -330.46388 0.85459192 1.5561537 1.3631512 -0.35552918 -330.46388 0 60300 -330.46388 -330.46388 0.39045348 0.20769356 0.99434231 -0.030675427 -330.46388 0 60400 -330.46388 -330.46388 0.45190612 -1.3788928 0.60233948 2.1322717 -330.46388 0 60500 -330.46388 -330.46388 0.00017588719 0.00038077952 0.0006111069 -0.00046422484 -330.46388 0 60600 -330.46388 -330.46388 -0.00023858465 -0.00023345927 -0.00019674635 -0.00028554834 -330.46388 0 60700 -330.46388 -330.46388 -1.3274914e-07 -3.5434679e-06 -1.7529868e-06 4.8982074e-06 -330.46388 0 60800 -330.46388 -330.46388 1.9363747e-09 1.3394167e-09 6.5883376e-09 -2.1186303e-09 -330.46388 0 60824 -330.46388 -330.46388 8.4943588e-10 1.430679e-10 -2.2722364e-09 4.6774761e-09 -330.46388 0 Loop time of 0.56277 on 1 procs for 777 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463851933 -330.463876069 -330.463876069 Force two-norm initial, final = 0.0839059 9.30556e-12 Force max component initial, final = 0.0578493 5.78995e-12 Final line search alpha, max atom move = 1 5.78995e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48964 | 0.48964 | 0.48964 | 0.0 | 87.01 Neigh | 0.005311 | 0.005311 | 0.005311 | 0.0 | 0.94 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 2.83 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.13 Other | | 0.05103 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 60824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60824 -330.45816 -330.45816 16.264001 -32.145247 33.469702 47.467549 -330.45816 0 60900 -330.45818 -330.45818 0.17771662 0.67223808 0.55876522 -0.69785343 -330.45818 0 61000 -330.45818 -330.45818 -0.0048075822 -0.0070659739 -0.024459723 0.01710295 -330.45818 0 61100 -330.45818 -330.45818 0.0042257048 0.007902198 -0.00019297272 0.004967889 -330.45818 0 61200 -330.45818 -330.45818 -0.00068358083 -0.0026930354 0.0014380436 -0.00079575069 -330.45818 0 61300 -330.45818 -330.45818 -2.7051269e-07 9.0706872e-08 -1.5136465e-07 -7.5088029e-07 -330.45818 0 61400 -330.45818 -330.45818 -5.3724838e-09 2.3273172e-08 -2.0386692e-10 -3.9186756e-08 -330.45818 0 61443 -330.45818 -330.45818 1.3295782e-09 2.1975363e-09 1.2453539e-09 5.4584429e-10 -330.45818 0 Loop time of 0.457839 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458158134 -330.458182805 -330.458182805 Force two-norm initial, final = 0.0837206 4.39815e-12 Force max component initial, final = 0.0587593 2.72047e-12 Final line search alpha, max atom move = 1 2.72047e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39894 | 0.39894 | 0.39894 | 0.0 | 87.14 Neigh | 0.0027592 | 0.0027592 | 0.0027592 | 0.0 | 0.60 Comm | 0.013028 | 0.013028 | 0.013028 | 0.0 | 2.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.04247 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61443 -330.45241 -330.45241 16.518933 -31.258763 32.811887 48.003674 -330.45241 0 61500 -330.45243 -330.45243 0.34912898 0.3220307 0.34037455 0.38498168 -330.45243 0 61600 -330.45243 -330.45243 -0.030980503 -0.033195988 -0.069759471 0.01001395 -330.45243 0 61700 -330.45243 -330.45243 -2.8212226e-05 -8.2115942e-05 -3.7300145e-05 3.4779408e-05 -330.45243 0 61800 -330.45243 -330.45243 2.5951642e-10 4.6757926e-07 1.2065815e-06 -1.6733822e-06 -330.45243 0 61900 -330.45243 -330.45243 2.3747034e-09 2.4494908e-09 7.8360521e-10 3.8910143e-09 -330.45243 0 61983 -330.45243 -330.45243 8.9898778e-10 -2.2115247e-09 2.6045773e-09 2.3039108e-09 -330.45243 0 Loop time of 0.44855 on 1 procs for 540 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452406666 -330.452431688 -330.452431688 Force two-norm initial, final = 0.0833184 5.51791e-12 Force max component initial, final = 0.0594239 3.22418e-12 Final line search alpha, max atom move = 1 3.22418e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38714 | 0.38714 | 0.38714 | 0.0 | 86.31 Neigh | 0.003885 | 0.003885 | 0.003885 | 0.0 | 0.87 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 3.00 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.12 Other | | 0.04344 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61983 -330.44662 -330.44662 16.721915 -30.295999 32.118961 48.342782 -330.44662 0 62000 -330.44664 -330.44664 2.3814733 3.6162941 1.3630623 2.1650635 -330.44664 0 62100 -330.44664 -330.44664 -0.79553841 -1.2519971 -1.2494225 0.11480439 -330.44664 0 62200 -330.44664 -330.44664 -0.19956851 -0.33769034 0.31752623 -0.57854142 -330.44664 0 62300 -330.44664 -330.44664 -0.18011938 0.074410681 -0.11101524 -0.50375359 -330.44664 0 62398 -330.44664 -330.44664 0.0079452618 -0.0013974128 0.0047227082 0.02051049 -330.44664 0 Loop time of 0.313816 on 1 procs for 415 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 = -330.446619024 -330.446644211 -330.446644211 Force two-norm initial, final = 0.0826902 2.83932e-05 Force max component initial, final = 0.0598447 2.53899e-05 Final line search alpha, max atom move = 1 2.53899e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2718 | 0.2718 | 0.2718 | 0.0 | 86.61 Neigh | 0.0037565 | 0.0037565 | 0.0037565 | 0.0 | 1.20 Comm | 0.0088034 | 0.0088034 | 0.0088034 | 0.0 | 2.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.12 Other | | 0.02901 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62398 -330.44082 -330.44082 16.884079 -29.250404 31.395218 48.507421 -330.44082 0 62400 -330.44082 -330.44082 -1.9108839 1.5276998 1.3115518 -8.5719033 -330.44082 0 62500 -330.44084 -330.44084 -0.27174184 -0.29726051 -0.27137186 -0.24659314 -330.44084 0 62600 -330.44084 -330.44084 -1.5402854e-05 -0.00047025153 -0.0030700729 0.0034941159 -330.44084 0 62700 -330.44084 -330.44084 -1.9725814e-05 -0.00028628936 4.1214337e-05 0.00018589758 -330.44084 0 62800 -330.44084 -330.44084 -8.3713216e-09 -5.0804373e-08 3.6142167e-08 -1.0451758e-08 -330.44084 0 62831 -330.44084 -330.44084 -1.2156776e-08 -3.9229547e-08 4.9674652e-09 -2.2082456e-09 -330.44084 0 Loop time of 0.336594 on 1 procs for 433 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 = -330.440815997 -330.44084116 -330.44084116 Force two-norm initial, final = 0.081852 4.94044e-11 Force max component initial, final = 0.0600495 4.8567e-11 Final line search alpha, max atom move = 1 4.8567e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29268 | 0.29268 | 0.29268 | 0.0 | 86.95 Neigh | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.68 Comm | 0.0096004 | 0.0096004 | 0.0096004 | 0.0 | 2.85 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.03151 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62831 -330.43502 -330.43502 16.987741 -28.108179 30.627346 48.444057 -330.43502 0 62900 -330.43504 -330.43504 -2.6379716 -4.6733943 -1.3376166 -1.9029039 -330.43504 0 63000 -330.43504 -330.43504 -0.12940708 -0.1112108 -0.1980283 -0.078982144 -330.43504 0 63100 -330.43504 -330.43504 -0.042089355 0.048832657 -0.085350501 -0.089750219 -330.43504 0 63200 -330.43504 -330.43504 -0.048030567 -0.058280477 -0.030263362 -0.055547862 -330.43504 0 63300 -330.43504 -330.43504 3.8952978e-06 -5.7244543e-05 -0.00010837262 0.00017730305 -330.43504 0 63381 -330.43504 -330.43504 -1.5543484e-05 -1.3355937e-05 -1.8918132e-05 -1.4356384e-05 -330.43504 0 Loop time of 0.385157 on 1 procs for 550 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.435017683 -330.435042655 -330.435042655 Force two-norm initial, final = 0.0807359 3.39424e-08 Force max component initial, final = 0.059972 2.34199e-08 Final line search alpha, max atom move = 1 2.34199e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33618 | 0.33618 | 0.33618 | 0.0 | 87.28 Neigh | 0.0036845 | 0.0036845 | 0.0036845 | 0.0 | 0.96 Comm | 0.010766 | 0.010766 | 0.010766 | 0.0 | 2.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.03397 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 63381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63381 -330.42924 -330.42924 17.064164 -26.863966 29.831924 48.224532 -330.42924 0 63400 -330.42927 -330.42927 3.4845106 -0.45919328 7.4089924 3.5037327 -330.42927 0 63500 -330.42927 -330.42927 -0.25727366 -0.29224507 -0.25929765 -0.22027824 -330.42927 0 63600 -330.42927 -330.42927 -0.00011039315 0.00014399325 -0.00039097484 -8.4197863e-05 -330.42927 0 63700 -330.42927 -330.42927 -1.4972859e-06 -1.2396748e-06 -2.0927172e-06 -1.1594657e-06 -330.42927 0 63800 -330.42927 -330.42927 -3.1855632e-07 -2.5189119e-07 -1.9428287e-07 -5.0949489e-07 -330.42927 0 63841 -330.42927 -330.42927 -7.7334682e-10 -1.5255649e-08 -1.206732e-08 2.5002928e-08 -330.42927 0 Loop time of 0.339865 on 1 procs for 460 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429243598 -330.42926821 -330.42926821 Force two-norm initial, final = 0.0794151 5.14269e-11 Force max component initial, final = 0.0597013 3.09526e-11 Final line search alpha, max atom move = 1 3.09526e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29626 | 0.29626 | 0.29626 | 0.0 | 87.17 Neigh | 0.0028691 | 0.0028691 | 0.0028691 | 0.0 | 0.84 Comm | 0.0095003 | 0.0095003 | 0.0095003 | 0.0 | 2.80 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Other | | 0.03072 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 63841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63841 -330.42351 -330.42351 17.109045 -25.509191 29.004712 47.831613 -330.42351 0 63900 -330.42354 -330.42354 -0.021816399 0.040736565 -0.26389762 0.15771186 -330.42354 0 64000 -330.42354 -330.42354 -0.10785058 -0.079058166 -0.057504597 -0.18698898 -330.42354 0 64100 -330.42354 -330.42354 6.4269994e-05 7.3156592e-05 5.6257937e-05 6.3395452e-05 -330.42354 0 64199 -330.42354 -330.42354 1.5030471e-06 1.9225879e-05 -7.543519e-06 -7.173219e-06 -330.42354 0 Loop time of 0.26282 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 = energy tolerance Energy initial, next-to-last, final = -330.42351269 -330.423536789 -330.423536789 Force two-norm initial, final = 0.0778664 2.71775e-08 Force max component initial, final = 0.0592158 2.38031e-08 Final line search alpha, max atom move = 1 2.38031e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22746 | 0.22746 | 0.22746 | 0.0 | 86.54 Neigh | 0.003315 | 0.003315 | 0.003315 | 0.0 | 1.26 Comm | 0.0074549 | 0.0074549 | 0.0074549 | 0.0 | 2.84 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.13 Other | | 0.02421 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 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 : 64199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64199 -330.41784 -330.41784 17.131072 -24.035534 28.148814 47.279934 -330.41784 0 64200 -330.41785 -330.41785 -24.714072 -39.907075 -17.595993 -16.639148 -330.41785 0 64300 -330.41787 -330.41787 -0.17340027 -0.40400346 0.95938257 -1.0755799 -330.41787 0 64400 -330.41787 -330.41787 0.63451005 0.58146242 0.59011316 0.73195459 -330.41787 0 64500 -330.41787 -330.41787 -0.13392967 -0.13168875 -0.25672678 -0.013373476 -330.41787 0 64600 -330.41787 -330.41787 -0.0091846134 -0.0083362011 -0.0098403642 -0.009377275 -330.41787 0 64651 -330.41787 -330.41787 3.6890031e-05 2.138014e-05 0.0001538135 -6.4523545e-05 -330.41787 0 Loop time of 0.315466 on 1 procs for 452 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.417843402 -330.417866851 -330.417866851 Force two-norm initial, final = 0.0761035 8.07549e-07 Force max component initial, final = 0.0585338 2.3653e-07 Final line search alpha, max atom move = 1 2.3653e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27515 | 0.27515 | 0.27515 | 0.0 | 87.22 Neigh | 0.002641 | 0.002641 | 0.002641 | 0.0 | 0.84 Comm | 0.0088332 | 0.0088332 | 0.0088332 | 0.0 | 2.80 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.13 Other | | 0.02836 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 64651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64651 -330.41225 -330.41225 17.137374 -22.437239 27.267433 46.581927 -330.41225 0 64700 -330.41228 -330.41228 -0.33197298 0.085375998 -0.53777004 -0.54352489 -330.41228 0 64800 -330.41228 -330.41228 0.04332794 0.065065555 0.038019297 0.026898967 -330.41228 0 64802 -330.41228 -330.41228 0.006464062 -0.028743257 0.042638544 0.0054968984 -330.41228 0 Loop time of 0.123039 on 1 procs for 151 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412253725 -330.412276403 -330.412276403 Force two-norm initial, final = 0.074141 7.01324e-05 Force max component initial, final = 0.0576706 5.27885e-05 Final line search alpha, max atom move = 1 5.27885e-05 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10292 | 0.10292 | 0.10292 | 0.0 | 83.65 Neigh | 0.0049639 | 0.0049639 | 0.0049639 | 0.0 | 4.03 Comm | 0.0036275 | 0.0036275 | 0.0036275 | 0.0 | 2.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.12 Other | | 0.01134 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 64802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64802 -330.40676 -330.40676 17.139983 -20.739515 26.404824 45.75464 -330.40676 0 64900 -330.40678 -330.40678 -0.05682765 0.39223947 0.047957834 -0.61068026 -330.40678 0 65000 -330.40678 -330.40678 -0.11912889 -0.30372091 -0.11273026 0.059064508 -330.40678 0 65100 -330.40678 -330.40678 0.14930721 0.20542061 0.075974268 0.16652675 -330.40678 0 65200 -330.40678 -330.40678 -0.00028799134 -0.0042907055 0.0034333986 -6.6671292e-06 -330.40678 0 65300 -330.40678 -330.40678 9.7211537e-05 -0.00070765616 0.0006563388 0.00034295198 -330.40678 0 65400 -330.40678 -330.40678 3.0091291e-08 -2.207167e-06 -3.0082816e-06 5.3057225e-06 -330.40678 0 65500 -330.40678 -330.40678 4.7432324e-07 2.2157188e-07 3.1958654e-07 8.8181129e-07 -330.40678 0 65532 -330.40678 -330.40678 5.4696244e-09 -1.7977989e-07 1.5057706e-07 4.56117e-08 -330.40678 0 Loop time of 0.49914 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406761227 -330.406783044 -330.406783044 Force two-norm initial, final = 0.0720383 2.98043e-10 Force max component initial, final = 0.0566473 2.2259e-10 Final line search alpha, max atom move = 1 2.2259e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43584 | 0.43584 | 0.43584 | 0.0 | 87.32 Neigh | 0.0039508 | 0.0039508 | 0.0039508 | 0.0 | 0.79 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 2.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.12 Other | | 0.0446 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 65532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65532 -330.40138 -330.40138 17.12259 -18.856459 25.434663 44.789565 -330.40138 0 65600 -330.4014 -330.4014 -0.69186754 -0.13573 -2.4716564 0.53178383 -330.4014 0 65700 -330.4014 -330.4014 0.12777508 0.15086319 0.13960563 0.092856427 -330.4014 0 65800 -330.4014 -330.4014 0.0067192445 -0.0018663766 0.014402006 0.0076221038 -330.4014 0 65900 -330.4014 -330.4014 0.00054612144 0.00095813358 0.0017954524 -0.0011152216 -330.4014 0 66000 -330.4014 -330.4014 2.5617597e-07 2.9046677e-07 -4.1924452e-08 5.199856e-07 -330.4014 0 66070 -330.4014 -330.4014 2.4473802e-07 -1.3195638e-07 4.9560075e-07 3.7056968e-07 -330.4014 0 Loop time of 0.418778 on 1 procs for 538 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401383143 -330.401403991 -330.401403991 Force two-norm initial, final = 0.069681 8.32155e-10 Force max component initial, final = 0.0554534 6.13599e-10 Final line search alpha, max atom move = 1 6.13599e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36482 | 0.36482 | 0.36482 | 0.0 | 87.11 Neigh | 0.0033479 | 0.0033479 | 0.0033479 | 0.0 | 0.80 Comm | 0.011436 | 0.011436 | 0.011436 | 0.0 | 2.73 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.12 Other | | 0.03857 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 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 : 66070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66070 -330.39614 -330.39614 17.109137 -16.878834 24.488561 43.717683 -330.39614 0 66100 -330.39616 -330.39616 0.89108595 0.90490455 0.88737431 0.880979 -330.39616 0 66200 -330.39616 -330.39616 -0.00035608404 0.0052402397 -0.0021579109 -0.0041505809 -330.39616 0 66221 -330.39616 -330.39616 7.2739626e-06 0.0020472401 0.00071411846 -0.0027395367 -330.39616 0 Loop time of 0.12431 on 1 procs for 151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396136264 -330.396156082 -330.396156082 Force two-norm initial, final = 0.0672282 5.47611e-06 Force max component initial, final = 0.0541272 3.39179e-06 Final line search alpha, max atom move = 1 3.39179e-06 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10405 | 0.10405 | 0.10405 | 0.0 | 83.70 Neigh | 0.0044253 | 0.0044253 | 0.0044253 | 0.0 | 3.56 Comm | 0.0036762 | 0.0036762 | 0.0036762 | 0.0 | 2.96 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.11 Other | | 0.01199 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 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 : 66221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66221 -330.39104 -330.39104 17.090968 -14.787358 23.524363 42.535898 -330.39104 0 66300 -330.39106 -330.39106 0.37718086 -0.38557841 0.88237544 0.63474553 -330.39106 0 66400 -330.39106 -330.39106 -0.0012337854 -0.0033783698 -0.00037531185 5.2325491e-05 -330.39106 0 66455 -330.39106 -330.39106 -0.0042612156 0.006142998 -0.0046183885 -0.014308256 -330.39106 0 Loop time of 0.188336 on 1 procs for 234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391037038 -330.391055766 -330.391055766 Force two-norm initial, final = 0.0646547 2.01503e-05 Force max component initial, final = 0.0526649 1.77152e-05 Final line search alpha, max atom move = 1 1.77152e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16047 | 0.16047 | 0.16047 | 0.0 | 85.20 Neigh | 0.0044141 | 0.0044141 | 0.0044141 | 0.0 | 2.34 Comm | 0.0055196 | 0.0055196 | 0.0055196 | 0.0 | 2.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.11 Other | | 0.01769 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 66455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66455 -330.3861 -330.3861 17.056853 -12.609379 22.53604 41.243897 -330.3861 0 66500 -330.38612 -330.38612 -0.55527805 -1.0639152 -0.82573331 0.22381432 -330.38612 0 66600 -330.38612 -330.38612 -0.065065038 -0.071719144 -0.01856773 -0.10490824 -330.38612 0 66700 -330.38612 -330.38612 -0.025628319 -0.039109682 -0.055569979 0.017794704 -330.38612 0 66800 -330.38612 -330.38612 -0.019998454 0.0058284815 -0.035441505 -0.030382339 -330.38612 0 66900 -330.38612 -330.38612 -0.00031976103 -0.00033305595 -0.00052657012 -9.9657018e-05 -330.38612 0 67000 -330.38612 -330.38612 -1.8817778e-07 -1.4004142e-07 -2.3332558e-07 -1.9116633e-07 -330.38612 0 67091 -330.38612 -330.38612 1.0898303e-08 7.5244575e-09 7.2689583e-09 1.7901493e-08 -330.38612 0 Loop time of 0.643857 on 1 procs for 636 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38610147 -330.386119071 -330.386119071 Force two-norm initial, final = 0.0619792 2.62646e-11 Force max component initial, final = 0.0510661 2.21645e-11 Final line search alpha, max atom move = 1 2.21645e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54956 | 0.54956 | 0.54956 | 0.0 | 85.35 Neigh | 0.0032837 | 0.0032837 | 0.0032837 | 0.0 | 0.51 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 2.18 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.10 Other | | 0.07621 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 67091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67091 -330.38135 -330.38135 17.008177 -10.392398 21.538816 39.878112 -330.38135 0 67100 -330.38136 -330.38136 12.849725 3.3118034 12.538462 22.698908 -330.38136 0 67200 -330.38136 -330.38136 0.083799644 0.084832314 0.064717524 0.10184909 -330.38136 0 67300 -330.38136 -330.38136 0.097768186 0.24040547 -0.14640842 0.19930751 -330.38136 0 67400 -330.38136 -330.38136 0.043066475 0.10035941 -0.048944241 0.077784259 -330.38136 0 67500 -330.38136 -330.38136 0.00034674361 0.0062374867 -0.0054952112 0.00029795538 -330.38136 0 67600 -330.38136 -330.38136 7.0427018e-08 9.6820179e-07 -5.6292104e-07 -1.9399969e-07 -330.38136 0 67700 -330.38136 -330.38136 -1.2612408e-08 6.4173633e-09 -2.5409419e-08 -1.8845167e-08 -330.38136 0 67710 -330.38136 -330.38136 -2.4719856e-08 3.5146783e-08 -1.1416085e-08 -9.7890266e-08 -330.38136 0 Loop time of 0.676206 on 1 procs for 619 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381345154 -330.381361587 -330.381361587 Force two-norm initial, final = 0.0592761 1.31215e-10 Force max component initial, final = 0.0493758 1.21203e-10 Final line search alpha, max atom move = 1 1.21203e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57139 | 0.57139 | 0.57139 | 0.0 | 84.50 Neigh | 0.0059898 | 0.0059898 | 0.0059898 | 0.0 | 0.89 Comm | 0.041341 | 0.041341 | 0.041341 | 0.0 | 6.11 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.05677 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 67710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67710 -330.37678 -330.37678 16.921827 -8.1523248 20.517639 38.400166 -330.37678 0 67800 -330.3768 -330.3768 0.47049379 0.30557252 0.95984669 0.14606215 -330.3768 0 67900 -330.3768 -330.3768 0.28477201 0.44936778 -0.14922199 0.55417024 -330.3768 0 68000 -330.3768 -330.3768 0.1235172 0.075705198 0.32224125 -0.027394856 -330.3768 0 68100 -330.3768 -330.3768 -0.03275459 0.079206302 -0.0075549613 -0.16991511 -330.3768 0 68200 -330.3768 -330.3768 0.0016809514 0.013642008 -0.0019250708 -0.0066740827 -330.3768 0 68300 -330.3768 -330.3768 0.00022948134 0.00071254681 1.9444873e-05 -4.3547662e-05 -330.3768 0 68400 -330.3768 -330.3768 6.0857053e-06 1.1030924e-05 9.2044583e-06 -1.9782662e-06 -330.3768 0 68468 -330.3768 -330.3768 -6.196904e-07 -7.2951654e-07 -4.8858645e-07 -6.4096821e-07 -330.3768 0 Loop time of 1.05831 on 1 procs for 758 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376783154 -330.376798394 -330.376798394 Force two-norm initial, final = 0.0565128 1.77834e-09 Force max component initial, final = 0.0475467 9.03308e-10 Final line search alpha, max atom move = 1 9.03308e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87526 | 0.87526 | 0.87526 | 0.0 | 82.70 Neigh | 0.0032933 | 0.0032933 | 0.0032933 | 0.0 | 0.31 Comm | 0.029433 | 0.029433 | 0.029433 | 0.0 | 2.78 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.07 Other | | 0.1494 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68468 -330.37243 -330.37243 16.787741 -5.9367207 19.475701 36.824242 -330.37243 0 68500 -330.37244 -330.37244 4.6796928 6.8113152 1.9903486 5.2374147 -330.37244 0 68600 -330.37244 -330.37244 0.014564041 0.0008745969 0.020915141 0.021902384 -330.37244 0 68693 -330.37244 -330.37244 -0.040658807 -0.038933105 -0.062382322 -0.020660994 -330.37244 0 Loop time of 0.180985 on 1 procs for 225 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37242993 -330.372443957 -330.372443957 Force two-norm initial, final = 0.0537268 9.70659e-05 Force max component initial, final = 0.0455961 7.72432e-05 Final line search alpha, max atom move = 1 7.72432e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15466 | 0.15466 | 0.15466 | 0.0 | 85.45 Neigh | 0.0040069 | 0.0040069 | 0.0040069 | 0.0 | 2.21 Comm | 0.0052147 | 0.0052147 | 0.0052147 | 0.0 | 2.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.10 Other | | 0.01689 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 68693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68693 -330.3683 -330.3683 16.543499 -3.8431159 18.348161 35.125451 -330.3683 0 68700 -330.36831 -330.36831 -2.4927341 -2.3397151 -2.7150477 -2.4234396 -330.36831 0 68800 -330.36831 -330.36831 0.14589242 0.18314238 -0.09959692 0.35413181 -330.36831 0 68900 -330.36831 -330.36831 0.11170271 0.15157886 0.33116839 -0.14763911 -330.36831 0 69000 -330.36831 -330.36831 0.10009633 0.030677009 0.16635817 0.10325383 -330.36831 0 69100 -330.36831 -330.36831 0.011629307 0.030515093 0.019443866 -0.015071038 -330.36831 0 69200 -330.36831 -330.36831 0.0013052264 0.00062306588 0.001879991 0.0014126224 -330.36831 0 69300 -330.36831 -330.36831 3.9247905e-07 7.7421673e-08 -1.7425402e-08 1.1174409e-06 -330.36831 0 69334 -330.36831 -330.36831 3.7284521e-08 4.3073132e-08 6.4495307e-08 4.2851249e-09 -330.36831 0 Loop time of 0.669157 on 1 procs for 641 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 = -330.368299201 -330.368312041 -330.368312041 Force two-norm initial, final = 0.0508756 2.3217e-10 Force max component initial, final = 0.0434934 7.98609e-11 Final line search alpha, max atom move = 1 7.98609e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58095 | 0.58095 | 0.58095 | 0.0 | 86.82 Neigh | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.39 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 3.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.05928 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 69334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69334 -330.3644 -330.3644 16.293238 -1.8018357 17.319384 33.362166 -330.3644 0 69400 -330.36442 -330.36442 -1.030267 -0.53073367 -1.1087088 -1.4513587 -330.36442 0 69500 -330.36442 -330.36442 0.091453684 -0.097286629 0.067326066 0.30432162 -330.36442 0 69600 -330.36442 -330.36442 0.15468991 0.089509342 0.18958669 0.18497368 -330.36442 0 69700 -330.36442 -330.36442 -0.058491431 -0.040717428 -0.068266961 -0.066489904 -330.36442 0 69800 -330.36442 -330.36442 -9.603503e-05 2.3045493e-05 -8.1731956e-05 -0.00022941863 -330.36442 0 69900 -330.36442 -330.36442 1.6473385e-06 2.1828617e-07 6.0012202e-06 -1.2774907e-06 -330.36442 0 70000 -330.36442 -330.36442 -1.0185122e-09 4.9916206e-09 -2.5191694e-09 -5.5279879e-09 -330.36442 0 70029 -330.36442 -330.36442 -1.5042456e-08 -2.2239027e-08 -9.9706273e-09 -1.2917713e-08 -330.36442 0 Loop time of 0.596964 on 1 procs for 695 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 = -330.364404048 -330.364415615 -330.364415615 Force two-norm initial, final = 0.0481107 3.81129e-11 Force max component initial, final = 0.0413107 2.75381e-11 Final line search alpha, max atom move = 1 2.75381e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52746 | 0.52746 | 0.52746 | 0.0 | 88.36 Neigh | 0.0027342 | 0.0027342 | 0.0027342 | 0.0 | 0.46 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 2.53 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.11 Other | | 0.05085 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70029 -330.36076 -330.36076 15.898361 0.021953727 16.201418 31.471711 -330.36076 0 70100 -330.36077 -330.36077 -0.84513024 -1.6387575 -1.5218667 0.62523355 -330.36077 0 70200 -330.36077 -330.36077 -0.10701377 -0.16856347 -0.071925861 -0.08055198 -330.36077 0 70300 -330.36077 -330.36077 -0.0006336101 0.00097728548 -0.0018712215 -0.0010068943 -330.36077 0 70400 -330.36077 -330.36077 1.0040771e-05 -4.3986931e-06 3.2583463e-05 1.9375432e-06 -330.36077 0 70500 -330.36077 -330.36077 1.2562634e-07 -1.3950711e-07 -4.6807103e-08 5.6319323e-07 -330.36077 0 70600 -330.36077 -330.36077 3.4128063e-08 2.1838771e-08 2.7921699e-07 -1.9867157e-07 -330.36077 0 70700 -330.36077 -330.36077 1.7496682e-07 1.6158078e-07 2.3392664e-07 1.2939305e-07 -330.36077 0 70800 -330.36077 -330.36077 6.2995029e-09 9.0576158e-09 4.2688223e-09 5.5720706e-09 -330.36077 0 70805 -330.36077 -330.36077 -3.1988677e-09 8.4883663e-11 -4.0109884e-09 -5.6704982e-09 -330.36077 0 Loop time of 0.906802 on 1 procs for 776 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 = -330.360756393 -330.360766727 -330.360766727 Force two-norm initial, final = 0.0452715 1.12474e-11 Force max component initial, final = 0.0389704 7.02158e-12 Final line search alpha, max atom move = 1 7.02158e-12 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74917 | 0.74917 | 0.74917 | 0.0 | 82.62 Neigh | 0.0042944 | 0.0042944 | 0.0042944 | 0.0 | 0.47 Comm | 0.04502 | 0.04502 | 0.04502 | 0.0 | 4.96 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.08 Other | | 0.1075 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 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 : 70805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70805 -330.35737 -330.35737 15.383131 1.623335 15.054639 29.471418 -330.35737 0 70900 -330.35738 -330.35738 0.27164753 0.89694361 0.28474038 -0.3667414 -330.35738 0 71000 -330.35738 -330.35738 0.4842478 0.60566787 0.56095865 0.2861169 -330.35738 0 71100 -330.35738 -330.35738 0.27197358 0.23607674 0.16373556 0.41610845 -330.35738 0 71200 -330.35738 -330.35738 0.052196963 0.059907463 0.045816142 0.050867285 -330.35738 0 71300 -330.35738 -330.35738 0.021054158 0.027619364 0.026335208 0.0092079006 -330.35738 0 71400 -330.35738 -330.35738 0.014789006 0.022075104 0.006064893 0.016227022 -330.35738 0 71500 -330.35738 -330.35738 0.016923077 0.0062688036 0.016319475 0.028180953 -330.35738 0 71600 -330.35738 -330.35738 2.7131227e-05 -4.9134406e-05 6.4798879e-05 6.5729208e-05 -330.35738 0 71700 -330.35738 -330.35738 -1.36326e-07 -1.2964546e-07 -1.3242293e-07 -1.4690962e-07 -330.35738 0 71757 -330.35738 -330.35738 -2.7221148e-10 6.1678257e-09 -1.7093582e-08 1.0109122e-08 -330.35738 0 Loop time of 1.0483 on 1 procs for 952 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 = -330.35736728 -330.357376392 -330.357376392 Force two-norm initial, final = 0.0423887 4.20122e-11 Force max component initial, final = 0.0364941 2.11671e-11 Final line search alpha, max atom move = 1 2.11671e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88425 | 0.88425 | 0.88425 | 0.0 | 84.35 Neigh | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.19 Comm | 0.075029 | 0.075029 | 0.075029 | 0.0 | 7.16 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.09 Other | | 0.08599 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71757 -330.35425 -330.35425 14.734116 2.9639041 13.877109 27.361335 -330.35425 0 71800 -330.35425 -330.35425 -3.2052885 -3.8413588 -1.7744155 -4.0000913 -330.35425 0 71900 -330.35425 -330.35425 -0.08782743 -0.15337839 0.19025882 -0.30036272 -330.35425 0 72000 -330.35425 -330.35425 -0.016504388 -0.12460829 0.043063658 0.032031466 -330.35425 0 72100 -330.35425 -330.35425 0.0045388155 0.0010976321 0.011600351 0.00091846334 -330.35425 0 72200 -330.35425 -330.35425 -3.4979124e-06 -4.7088102e-06 -9.7553617e-07 -4.8093909e-06 -330.35425 0 72300 -330.35425 -330.35425 2.946604e-08 4.5659541e-08 1.8426719e-08 2.431186e-08 -330.35425 0 72320 -330.35425 -330.35425 2.5929768e-09 1.2712509e-09 1.3925433e-09 5.1151362e-09 -330.35425 0 Loop time of 0.858618 on 1 procs for 563 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354246584 -330.354254493 -330.354254493 Force two-norm initial, final = 0.0394378 2.00547e-11 Force max component initial, final = 0.0338817 6.3341e-12 Final line search alpha, max atom move = 1 6.3341e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73383 | 0.73383 | 0.73383 | 0.0 | 85.47 Neigh | 0.0026262 | 0.0026262 | 0.0026262 | 0.0 | 0.31 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 2.85 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.06 Other | | 0.09704 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 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 : 72320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72320 -330.3514 -330.3514 13.9397 4.0104481 12.668569 25.140082 -330.3514 0 72400 -330.35141 -330.35141 0.04026605 -0.015791375 0.34171027 -0.20512075 -330.35141 0 72500 -330.35141 -330.35141 0.045455207 0.011985441 0.029559603 0.094820578 -330.35141 0 72600 -330.35141 -330.35141 -0.00030689242 -0.0038761324 -0.0017555847 0.0047110398 -330.35141 0 72700 -330.35141 -330.35141 -0.0052098004 -0.013347035 -0.011665027 0.0093826606 -330.35141 0 72800 -330.35141 -330.35141 -9.4449952e-07 -6.2197844e-07 -1.0904901e-06 -1.12103e-06 -330.35141 0 72900 -330.35141 -330.35141 -1.9487985e-08 -1.1974005e-07 -9.8563878e-08 1.5983997e-07 -330.35141 0 72987 -330.35141 -330.35141 1.238198e-08 8.9345923e-10 2.0455498e-08 1.5796981e-08 -330.35141 0 Loop time of 0.91615 on 1 procs for 667 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351402988 -330.351409727 -330.351409727 Force two-norm initial, final = 0.0363871 4.07314e-11 Force max component initial, final = 0.0311316 2.53309e-11 Final line search alpha, max atom move = 1 2.53309e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77723 | 0.77723 | 0.77723 | 0.0 | 84.84 Neigh | 0.013302 | 0.013302 | 0.013302 | 0.0 | 1.45 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 1.66 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.1098 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 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 : 72987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72987 -330.34884 -330.34884 12.994325 4.7427999 11.428394 22.811781 -330.34884 0 73000 -330.34885 -330.34885 0.044556876 0.53727176 -0.29903011 -0.10457102 -330.34885 0 73100 -330.34885 -330.34885 0.011250107 0.230703 -0.20562105 0.0086683682 -330.34885 0 73200 -330.34885 -330.34885 -0.035689754 -0.048525146 -0.036653334 -0.021890783 -330.34885 0 73300 -330.34885 -330.34885 -0.010653756 -0.013742551 -0.0047752807 -0.013443437 -330.34885 0 73400 -330.34885 -330.34885 -1.1181892e-06 -5.8309424e-06 5.6115906e-06 -3.1352157e-06 -330.34885 0 73500 -330.34885 -330.34885 -2.2864776e-10 -1.36082e-09 -1.3387038e-09 2.0135805e-09 -330.34885 0 73506 -330.34885 -330.34885 -1.2166599e-09 2.7455102e-10 -3.0322316e-09 -8.9229922e-10 -330.34885 0 Loop time of 0.719613 on 1 procs for 519 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348843953 -330.348849569 -330.348849569 Force two-norm initial, final = 0.0332091 4.7672e-12 Force max component initial, final = 0.0282487 3.75499e-12 Final line search alpha, max atom move = 1 3.75499e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56309 | 0.56309 | 0.56309 | 0.0 | 78.25 Neigh | 0.0039127 | 0.0039127 | 0.0039127 | 0.0 | 0.54 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 3.79 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.1248 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73506 -330.34658 -330.34658 11.895636 5.1497358 10.157453 20.379721 -330.34658 0 73600 -330.34658 -330.34658 0.037396457 0.0032390132 0.074729107 0.034221251 -330.34658 0 73700 -330.34658 -330.34658 0.104535 0.053033928 0.16759183 0.092979241 -330.34658 0 73800 -330.34658 -330.34658 0.013755414 0.04484348 -0.036861502 0.033284264 -330.34658 0 73900 -330.34658 -330.34658 -0.00020448982 0.00024375891 -0.00067885067 -0.00017837768 -330.34658 0 74000 -330.34658 -330.34658 -2.7559881e-07 -4.640418e-07 -2.8970292e-07 -7.305172e-08 -330.34658 0 74100 -330.34658 -330.34658 2.7913698e-09 2.6397921e-08 -3.0999709e-08 1.2975898e-08 -330.34658 0 74147 -330.34658 -330.34658 -6.9765375e-09 -5.4651087e-09 -6.5262009e-09 -8.9383029e-09 -330.34658 0 Loop time of 0.720293 on 1 procs for 641 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346575739 -330.346580293 -330.346580293 Force two-norm initial, final = 0.0298769 1.77699e-11 Force max component initial, final = 0.0252374 1.10688e-11 Final line search alpha, max atom move = 1 1.10688e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.604 | 0.604 | 0.604 | 0.0 | 83.85 Neigh | 0.0050185 | 0.0050185 | 0.0050185 | 0.0 | 0.70 Comm | 0.014452 | 0.014452 | 0.014452 | 0.0 | 2.01 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.09606 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 74147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74147 -330.3446 -330.3446 10.647201 5.2331159 8.8571711 17.851317 -330.3446 0 74200 -330.34461 -330.34461 0.68172492 1.4854366 -0.46641828 1.0261564 -330.34461 0 74300 -330.34461 -330.34461 0.024474542 0.032718142 0.022221839 0.018483644 -330.34461 0 74400 -330.34461 -330.34461 0.001146215 0.00098554897 0.0015663722 0.00088672382 -330.34461 0 74467 -330.34461 -330.34461 -0.00042062123 -0.001025795 -0.0007372894 0.00050122066 -330.34461 0 Loop time of 0.468407 on 1 procs for 320 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 = -330.344603453 -330.344607028 -330.344607028 Force two-norm initial, final = 0.0263734 1.69829e-06 Force max component initial, final = 0.0221065 1.27032e-06 Final line search alpha, max atom move = 1 1.27032e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42017 | 0.42017 | 0.42017 | 0.0 | 89.70 Neigh | 0.0038981 | 0.0038981 | 0.0038981 | 0.0 | 0.83 Comm | 0.0066659 | 0.0066659 | 0.0066659 | 0.0 | 1.42 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.06 Other | | 0.03733 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 10 Dangerous builds = 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 : 74467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74467 -330.34293 -330.34293 9.2572603 5.0066994 7.5289977 15.236084 -330.34293 0 74500 -330.34293 -330.34293 0.073382864 0.048643225 -0.1096709 0.28117627 -330.34293 0 74600 -330.34293 -330.34293 0.114978 0.049062288 0.24610224 0.049769467 -330.34293 0 74700 -330.34293 -330.34293 0.01024108 -0.017888018 0.029779519 0.018831738 -330.34293 0 74744 -330.34293 -330.34293 0.0017366799 -0.00034620683 0.0053915144 0.00016473201 -330.34293 0 Loop time of 0.323339 on 1 procs for 277 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 = -330.342931148 -330.34293384 -330.34293384 Force two-norm initial, final = 0.0226916 7.33235e-06 Force max component initial, final = 0.0188681 6.67683e-06 Final line search alpha, max atom move = 1 6.67683e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27127 | 0.27127 | 0.27127 | 0.0 | 83.90 Neigh | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.61 Comm | 0.012258 | 0.012258 | 0.012258 | 0.0 | 3.79 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.09 Other | | 0.0375 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74744 -330.34156 -330.34156 7.7427935 4.4999432 6.1838521 12.544585 -330.34156 0 74800 -330.34156 -330.34156 0.40142344 -0.26912697 0.8124539 0.66094339 -330.34156 0 74900 -330.34156 -330.34156 0.22237551 0.041810172 0.32107182 0.30424452 -330.34156 0 75000 -330.34156 -330.34156 0.091934339 0.15082578 0.062893456 0.06208378 -330.34156 0 75100 -330.34156 -330.34156 0.0026621267 0.036237318 0.049787978 -0.078038915 -330.34156 0 75200 -330.34156 -330.34156 -2.5980347e-05 -0.0013822043 0.00085036852 0.00045389476 -330.34156 0 75300 -330.34156 -330.34156 -1.0392111e-06 -1.4238938e-05 2.0635004e-05 -9.5136998e-06 -330.34156 0 75400 -330.34156 -330.34156 -1.3075361e-09 1.6348499e-08 2.1850709e-08 -4.2121816e-08 -330.34156 0 75415 -330.34156 -330.34156 1.0305741e-08 1.902113e-08 2.4560281e-08 -1.2664188e-08 -330.34156 0 Loop time of 0.614176 on 1 procs for 671 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 = -330.341561932 -330.341563858 -330.341563858 Force two-norm initial, final = 0.0188419 5.04576e-11 Force max component initial, final = 0.0155351 3.04156e-11 Final line search alpha, max atom move = 1 3.04156e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5226 | 0.5226 | 0.5226 | 0.0 | 85.09 Neigh | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 0.39 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 4.15 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.11 Other | | 0.06288 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75415 -330.3405 -330.3405 6.1152749 3.7476182 4.8070737 9.791133 -330.3405 0 75500 -330.3405 -330.3405 -0.0038208644 0.0059194855 -0.014313725 -0.0030683537 -330.3405 0 75600 -330.3405 -330.3405 -0.0010684362 -0.00086377996 -0.00075253541 -0.0015889932 -330.3405 0 75700 -330.3405 -330.3405 -2.5828436e-05 -2.2944817e-05 -2.8048571e-05 -2.6491919e-05 -330.3405 0 75800 -330.3405 -330.3405 1.8890402e-08 5.6098676e-09 2.8589798e-08 2.247154e-08 -330.3405 0 75874 -330.3405 -330.3405 3.177446e-08 3.3001003e-08 2.4523091e-08 3.7799284e-08 -330.3405 0 Loop time of 0.722057 on 1 procs for 459 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 = -330.340498096 -330.34049939 -330.34049939 Force two-norm initial, final = 0.0148349 6.97897e-11 Force max component initial, final = 0.0121254 4.68108e-11 Final line search alpha, max atom move = 1 4.68108e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61519 | 0.61519 | 0.61519 | 0.0 | 85.20 Neigh | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.18 Comm | 0.038247 | 0.038247 | 0.038247 | 0.0 | 5.30 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.06681 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75874 -330.33974 -330.33974 4.4012626 2.7956213 3.419693 6.9884736 -330.33974 0 75900 -330.33974 -330.33974 -1.150638 -1.2267001 -0.6217514 -1.6034625 -330.33974 0 76000 -330.33974 -330.33974 0.067690736 0.03869409 0.16407337 0.00030475358 -330.33974 0 76100 -330.33974 -330.33974 0.00079806004 -0.0030327802 0.0053242014 0.00010275896 -330.33974 0 76194 -330.33974 -330.33974 0.00086652208 0.0022903002 -0.0015009734 0.0018102394 -330.33974 0 Loop time of 0.510464 on 1 procs for 320 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339741253 -330.339742061 -330.339742061 Force two-norm initial, final = 0.0107168 7.43341e-06 Force max component initial, final = 0.00865461 2.83634e-06 Final line search alpha, max atom move = 1 2.83634e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42844 | 0.42844 | 0.42844 | 0.0 | 83.93 Neigh | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.39 Comm | 0.022961 | 0.022961 | 0.022961 | 0.0 | 4.50 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.06 Other | | 0.05671 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76194 -330.33929 -330.33929 2.6225762 1.6981334 2.0196499 4.1499453 -330.33929 0 76200 -330.33929 -330.33929 0.71474655 0.63527544 0.31162577 1.1973385 -330.33929 0 76300 -330.33929 -330.33929 0.0029233867 -0.02128041 0.018407694 0.011642876 -330.33929 0 76400 -330.33929 -330.33929 -0.00071339402 -0.0021261181 -0.002019479 0.0020054151 -330.33929 0 76457 -330.33929 -330.33929 -0.0001064673 3.5979052e-05 4.0508875e-05 -0.00039588984 -330.33929 0 Loop time of 0.426299 on 1 procs for 263 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339292441 -330.339292922 -330.339292922 Force two-norm initial, final = 0.00656192 4.96642e-07 Force max component initial, final = 0.00513936 4.90277e-07 Final line search alpha, max atom move = 1 4.90277e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40003 | 0.40003 | 0.40003 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059175 | 0.0059175 | 0.0059175 | 0.0 | 1.39 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.06 Other | | 0.02005 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76457 -330.33915 -330.33915 0.80187384 0.50528657 0.61597378 1.2843612 -330.33915 0 76500 -330.33915 -330.33915 0.18807625 0.21296979 0.16596536 0.1852936 -330.33915 0 76600 -330.33915 -330.33915 0.11764115 0.085631976 0.10708212 0.16020934 -330.33915 0 76700 -330.33915 -330.33915 0.014972238 0.016369807 0.024120561 0.0044263466 -330.33915 0 76800 -330.33915 -330.33915 0.00037026685 -0.0053438203 0.0040220186 0.0024326022 -330.33915 0 76900 -330.33915 -330.33915 -9.0273938e-07 -7.4023573e-06 6.1026629e-06 -1.4085237e-06 -330.33915 0 77000 -330.33915 -330.33915 -1.1315554e-08 -2.9496347e-08 9.7409116e-09 -1.4191225e-08 -330.33915 0 77031 -330.33915 -330.33915 5.0619062e-09 -5.7016857e-10 3.0943948e-09 1.2661492e-08 -330.33915 0 Loop time of 0.928616 on 1 procs for 574 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 = -330.339152227 -330.339152547 -330.339152547 Force two-norm initial, final = 0.00273498 1.70645e-11 Force max component initial, final = 0.00159058 1.56802e-11 Final line search alpha, max atom move = 1 1.56802e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7916 | 0.7916 | 0.7916 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03377 | 0.03377 | 0.03377 | 0.0 | 3.64 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.06 Other | | 0.1026 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77031 -330.33932 -330.33932 -1.0282608 -0.7123645 -0.79007496 -1.5823428 -330.33932 0 77100 -330.33932 -330.33932 0.0042051334 -0.0060120581 -0.0089037925 0.027531251 -330.33932 0 77200 -330.33932 -330.33932 -0.048785838 -0.06468482 -0.054368807 -0.027303888 -330.33932 0 77263 -330.33932 -330.33932 0.02408311 0.038375715 0.022721074 0.011152539 -330.33932 0 Loop time of 0.340835 on 1 procs for 232 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339320767 -330.339321097 -330.339321097 Force two-norm initial, final = 0.00311163 5.80824e-05 Force max component initial, final = 0.00195961 4.75253e-05 Final line search alpha, max atom move = 1 4.75253e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29724 | 0.29724 | 0.29724 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050654 | 0.0050654 | 0.0050654 | 0.0 | 1.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.06 Other | | 0.03828 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77263 -330.3398 -330.3398 -2.8160987 -1.8555481 -2.1688888 -4.4238593 -330.3398 0 77300 -330.3398 -330.3398 -0.030562437 0.1251757 -0.14251672 -0.074346287 -330.3398 0 77400 -330.3398 -330.3398 0.097966053 0.046431716 0.13473754 0.11272891 -330.3398 0 77482 -330.3398 -330.3398 0.030836463 0.036708197 0.017999563 0.03780163 -330.3398 0 Loop time of 0.163292 on 1 procs for 219 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339797827 -330.339798339 -330.339798339 Force two-norm initial, final = 0.00698991 6.94152e-05 Force max component initial, final = 0.00547859 4.68143e-05 Final line search alpha, max atom move = 1 4.68143e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14284 | 0.14284 | 0.14284 | 0.0 | 87.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046017 | 0.0046017 | 0.0046017 | 0.0 | 2.82 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.12 Other | | 0.01563 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77482 -330.34058 -330.34058 -4.5754688 -2.9420782 -3.5653973 -7.2189309 -330.34058 0 77500 -330.34058 -330.34058 -0.0053670035 -0.16978305 -0.08972924 0.24341128 -330.34058 0 77600 -330.34058 -330.34058 -0.13987354 0.098960428 -0.28817069 -0.23041037 -330.34058 0 77700 -330.34058 -330.34058 -0.08640714 -0.071230955 -0.11585972 -0.072130746 -330.34058 0 77800 -330.34058 -330.34058 -0.0033474541 -0.0054744833 -0.0017643701 -0.002803509 -330.34058 0 77828 -330.34058 -330.34058 0.0031861365 0.0031885162 0.0024538756 0.0039160176 -330.34058 0 Loop time of 0.304164 on 1 procs for 346 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 = -330.340582761 -330.340583617 -330.340583617 Force two-norm initial, final = 0.011105 7.36716e-06 Force max component initial, final = 0.00894004 4.84966e-06 Final line search alpha, max atom move = 1 4.84966e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26988 | 0.26988 | 0.26988 | 0.0 | 88.73 Neigh | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.43 Comm | 0.0075011 | 0.0075011 | 0.0075011 | 0.0 | 2.47 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.10 Other | | 0.02509 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77828 -330.34167 -330.34167 -6.295103 -3.9032073 -4.9576544 -10.024447 -330.34167 0 77900 -330.34168 -330.34168 0.87402202 1.533766 0.68218887 0.40611122 -330.34168 0 78000 -330.34168 -330.34168 -0.080205373 -0.12839975 -0.079489824 -0.032726546 -330.34168 0 78100 -330.34168 -330.34168 0.1245643 0.13357238 0.17912992 0.060990607 -330.34168 0 78200 -330.34168 -330.34168 -0.00020392212 -0.0002991384 -7.7434071e-05 -0.00023519389 -330.34168 0 78300 -330.34168 -330.34168 2.9613218e-08 2.4030774e-08 3.84717e-08 2.633718e-08 -330.34168 0 78400 -330.34168 -330.34168 1.0507807e-09 8.1474647e-10 1.7604205e-09 5.7717512e-10 -330.34168 0 78403 -330.34168 -330.34168 3.4499021e-10 9.6698264e-10 1.6242765e-09 -1.5562885e-09 -330.34168 0 Loop time of 0.551748 on 1 procs for 575 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341674431 -330.341675788 -330.341675788 Force two-norm initial, final = 0.0152318 3.45245e-12 Force max component initial, final = 0.0124144 2.01151e-12 Final line search alpha, max atom move = 1 2.01151e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49061 | 0.49061 | 0.49061 | 0.0 | 88.92 Neigh | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.24 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 3.50 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.09 Other | | 0.03993 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78403 -330.34307 -330.34307 -7.8946293 -4.6274637 -6.3174272 -12.738997 -330.34307 0 78500 -330.34307 -330.34307 -0.016073125 0.21169324 -0.54404594 0.28413333 -330.34307 0 78600 -330.34307 -330.34307 0.040025896 0.014839815 -0.13704273 0.24228061 -330.34307 0 78700 -330.34307 -330.34307 0.0023807821 -0.096016679 0.075226711 0.027932314 -330.34307 0 78800 -330.34307 -330.34307 0.042356606 0.041482124 0.036869121 0.048718572 -330.34307 0 78882 -330.34307 -330.34307 0.00018291373 0.00014273044 0.00015668975 0.00024932098 -330.34307 0 Loop time of 0.366946 on 1 procs for 479 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 = -330.343071121 -330.343073123 -330.343073123 Force two-norm initial, final = 0.0191766 4.2813e-07 Force max component initial, final = 0.015776 3.08759e-07 Final line search alpha, max atom move = 1 3.08759e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32071 | 0.32071 | 0.32071 | 0.0 | 87.40 Neigh | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.49 Comm | 0.010162 | 0.010162 | 0.010162 | 0.0 | 2.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03374 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78882 -330.34477 -330.34477 -9.3757503 -5.0980838 -7.651573 -15.377594 -330.34477 0 78900 -330.34477 -330.34477 1.1670424 -2.906928 2.6603914 3.7476639 -330.34477 0 79000 -330.34477 -330.34477 -0.18486161 0.052259776 0.35873191 -0.9655765 -330.34477 0 79100 -330.34477 -330.34477 -0.084185572 0.032622385 -0.078288144 -0.20689096 -330.34477 0 79200 -330.34477 -330.34477 -0.073034028 -0.0058305392 0.0059551821 -0.21922673 -330.34477 0 79300 -330.34477 -330.34477 -0.016388831 -0.014026924 -0.017935213 -0.017204356 -330.34477 0 79400 -330.34477 -330.34477 -1.6235192e-07 8.3711316e-06 -1.4571089e-05 5.7129015e-06 -330.34477 0 79500 -330.34477 -330.34477 -1.8442389e-08 -2.5505865e-07 2.4557621e-07 -4.5844726e-08 -330.34477 0 79522 -330.34477 -330.34477 2.0797997e-08 2.4444288e-08 1.9480666e-08 1.8469038e-08 -330.34477 0 Loop time of 0.474251 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344770404 -330.34477318 -330.34477318 Force two-norm initial, final = 0.0229495 4.88565e-11 Force max component initial, final = 0.0190435 3.02715e-11 Final line search alpha, max atom move = 1 3.02715e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41357 | 0.41357 | 0.41357 | 0.0 | 87.20 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.28 Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.84 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.13 Other | | 0.04514 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79522 -330.34677 -330.34677 -10.725004 -5.2832265 -8.959074 -17.93271 -330.34677 0 79600 -330.34677 -330.34677 0.026289633 -0.0028397137 0.11649731 -0.034788698 -330.34677 0 79700 -330.34677 -330.34677 0.013648542 -0.025101829 0.0023781863 0.063669268 -330.34677 0 79705 -330.34677 -330.34677 -0.047446297 0.043277285 -0.074698064 -0.11091811 -330.34677 0 Loop time of 0.141399 on 1 procs for 183 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 = -330.346769021 -330.346772678 -330.346772678 Force two-norm initial, final = 0.0265403 0.000191318 Force max component initial, final = 0.0222075 0.000137359 Final line search alpha, max atom move = 1 0.000137359 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12285 | 0.12285 | 0.12285 | 0.0 | 86.88 Neigh | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.47 Comm | 0.0040524 | 0.0040524 | 0.0040524 | 0.0 | 2.87 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.03 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.13 Other | | 0.01361 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79705 -330.34906 -330.34906 -11.976843 -5.1147768 -10.311737 -20.504016 -330.34906 0 79800 -330.34907 -330.34907 0.051766362 -0.16008631 0.004878782 0.31050661 -330.34907 0 79900 -330.34907 -330.34907 -0.27282803 -0.35655859 -0.27501109 -0.18691442 -330.34907 0 80000 -330.34907 -330.34907 -0.026502802 0.052005324 -0.0088757807 -0.12263795 -330.34907 0 80100 -330.34907 -330.34907 -0.00011284461 3.7326701e-05 -0.0005134978 0.00013763727 -330.34907 0 80200 -330.34907 -330.34907 1.2070701e-06 2.0188132e-06 -9.687795e-07 2.5711767e-06 -330.34907 0 80300 -330.34907 -330.34907 1.7805999e-09 4.0424912e-09 9.5214321e-09 -8.2221236e-09 -330.34907 0 80400 -330.34907 -330.34907 2.3717139e-08 1.5734794e-08 2.2264772e-08 3.315185e-08 -330.34907 0 80407 -330.34907 -330.34907 -8.9283732e-10 -5.4600185e-09 -1.07475e-09 3.8562565e-09 -330.34907 0 Loop time of 0.865105 on 1 procs for 702 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 = -330.34906273 -330.349067382 -330.349067382 Force two-norm initial, final = 0.0300894 1.04295e-11 Force max component initial, final = 0.0253915 6.76145e-12 Final line search alpha, max atom move = 1 6.76145e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78286 | 0.78286 | 0.78286 | 0.0 | 90.49 Neigh | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.15 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 1.71 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.06535 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80407 -330.35165 -330.35165 -12.981521 -4.709737 -11.483479 -22.751348 -330.35165 0 80500 -330.35165 -330.35165 0.15804569 0.10471804 -0.35008368 0.71950271 -330.35165 0 80600 -330.35165 -330.35165 0.27610997 0.33070912 0.32498407 0.17263672 -330.35165 0 80700 -330.35165 -330.35165 0.096022911 0.012550385 0.24696713 0.028551215 -330.35165 0 80800 -330.35165 -330.35165 0.00108059 0.0029972899 0.0029454866 -0.0027010065 -330.35165 0 80900 -330.35165 -330.35165 4.0909938e-05 7.5012455e-05 4.1037487e-05 6.6798731e-06 -330.35165 0 81000 -330.35165 -330.35165 1.060136e-05 8.1501754e-06 8.502117e-06 1.5151788e-05 -330.35165 0 81100 -330.35165 -330.35165 1.6853106e-07 2.371403e-07 2.1489128e-07 5.3561609e-08 -330.35165 0 81111 -330.35165 -330.35165 6.3770929e-09 1.7679213e-07 -3.5296916e-07 1.953083e-07 -330.35165 0 Loop time of 0.545632 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351646275 -330.351651965 -330.351651965 Force two-norm initial, final = 0.0331716 5.7251e-10 Force max component initial, final = 0.0281742 4.37095e-10 Final line search alpha, max atom move = 1 4.37095e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4734 | 0.4734 | 0.4734 | 0.0 | 86.76 Neigh | 0.0032511 | 0.0032511 | 0.0032511 | 0.0 | 0.60 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 2.84 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.11 Other | | 0.05274 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81111 -330.35451 -330.35451 -13.877685 -3.9367045 -12.697104 -24.999245 -330.35451 0 81200 -330.35452 -330.35452 -0.058199095 -0.053374967 -0.061092685 -0.060129634 -330.35452 0 81300 -330.35452 -330.35452 -0.0023267226 0.0047249331 -0.016622534 0.0049174334 -330.35452 0 81400 -330.35452 -330.35452 8.8761323e-06 5.3079424e-06 1.5439791e-05 5.8806632e-06 -330.35452 0 81500 -330.35452 -330.35452 -2.0624067e-08 -2.8853e-08 3.1700709e-09 -3.6189272e-08 -330.35452 0 81600 -330.35452 -330.35452 1.7923366e-09 1.3317084e-09 2.390315e-09 1.6549863e-09 -330.35452 0 81626 -330.35452 -330.35452 8.5965461e-09 9.5310463e-09 1.0925323e-08 5.333269e-09 -330.35452 0 Loop time of 0.463722 on 1 procs for 515 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 = -330.354513151 -330.35451995 -330.35451995 Force two-norm initial, final = 0.0362391 1.9853e-11 Force max component initial, final = 0.0309575 1.35291e-11 Final line search alpha, max atom move = 1 1.35291e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41384 | 0.41384 | 0.41384 | 0.0 | 89.24 Neigh | 0.0033572 | 0.0033572 | 0.0033572 | 0.0 | 0.72 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 2.32 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03526 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 81626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81626 -330.35766 -330.35766 -14.621484 -2.8521833 -13.877627 -27.134643 -330.35766 0 81700 -330.35766 -330.35766 0.032704488 0.79496625 -0.41960522 -0.27724757 -330.35766 0 81800 -330.35766 -330.35766 0.00081063615 0.0023602961 -0.00036374789 0.00043536029 -330.35766 0 81830 -330.35766 -330.35766 0.00012333392 0.00040610363 6.7281355e-06 -4.2830021e-05 -330.35766 0 Loop time of 0.257069 on 1 procs for 204 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 = -330.357655697 -330.357663647 -330.357663647 Force two-norm initial, final = 0.0391761 1.09816e-06 Force max component initial, final = 0.0336014 5.02879e-07 Final line search alpha, max atom move = 1 5.02879e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18929 | 0.18929 | 0.18929 | 0.0 | 73.63 Neigh | 0.017654 | 0.017654 | 0.017654 | 0.0 | 6.87 Comm | 0.0043097 | 0.0043097 | 0.0043097 | 0.0 | 1.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.08 Other | | 0.04559 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81830 -330.36107 -330.36107 -15.219683 -1.4779055 -15.025418 -29.155724 -330.36107 0 81900 -330.36107 -330.36107 -0.19149597 -0.73059969 -0.73935965 0.89547144 -330.36107 0 82000 -330.36107 -330.36107 0.034427036 -0.2612533 -0.33366346 0.69819787 -330.36107 0 82100 -330.36107 -330.36107 0.0080169565 -0.061183854 -0.029540089 0.11477481 -330.36107 0 82200 -330.36107 -330.36107 0.012679192 0.0034623982 0.0077964593 0.026778717 -330.36107 0 82300 -330.36107 -330.36107 -0.00014162125 -0.00024840232 -0.00019107806 1.4616636e-05 -330.36107 0 82400 -330.36107 -330.36107 4.7001273e-08 7.3258175e-08 3.1402485e-08 3.634316e-08 -330.36107 0 82485 -330.36107 -330.36107 3.7210226e-09 2.4863582e-09 5.7128998e-09 2.9638098e-09 -330.36107 0 Loop time of 0.500757 on 1 procs for 655 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361065018 -330.361074149 -330.361074149 Force two-norm initial, final = 0.0420135 9.46924e-12 Force max component initial, final = 0.0361037 7.07421e-12 Final line search alpha, max atom move = 1 7.07421e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4383 | 0.4383 | 0.4383 | 0.0 | 87.53 Neigh | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.26 Comm | 0.013764 | 0.013764 | 0.013764 | 0.0 | 2.75 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.12 Other | | 0.0467 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82485 -330.36473 -330.36473 -15.684016 0.15270646 -16.1422 -31.062554 -330.36473 0 82500 -330.36474 -330.36474 1.5102944 2.2040271 -0.065947135 2.3928032 -330.36474 0 82600 -330.36474 -330.36474 -0.35059318 -0.27218803 -0.33671397 -0.44287756 -330.36474 0 82700 -330.36474 -330.36474 -0.034548312 -0.021565519 -0.029183212 -0.052896206 -330.36474 0 82800 -330.36474 -330.36474 -0.010525134 0.024851702 -0.0078711534 -0.048555951 -330.36474 0 82900 -330.36474 -330.36474 5.305648e-05 0.0003254855 -0.00020238544 3.6069377e-05 -330.36474 0 82935 -330.36474 -330.36474 -2.4682681e-06 -1.8744695e-06 -1.923203e-06 -3.6071318e-06 -330.36474 0 Loop time of 0.544982 on 1 procs for 450 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 = -330.364731036 -330.36474136 -330.36474136 Force two-norm initial, final = 0.0447817 7.65101e-09 Force max component initial, final = 0.0384643 4.46667e-09 Final line search alpha, max atom move = 1 4.46667e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 92.27 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.29 Comm | 0.0092111 | 0.0092111 | 0.0092111 | 0.0 | 1.69 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.03085 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82935 -330.36864 -330.36864 -16.029153 1.9998482 -17.22914 -32.858168 -330.36864 0 83000 -330.36865 -330.36865 -0.39212652 -1.1008732 0.16571375 -0.24122008 -330.36865 0 83100 -330.36865 -330.36865 -0.0092081668 -0.12611929 -0.010795849 0.10929063 -330.36865 0 83200 -330.36865 -330.36865 -0.00062111844 0.0015744248 -0.003046201 -0.00039157918 -330.36865 0 83300 -330.36865 -330.36865 0.0010655066 0.0035664156 -0.0016464825 0.0012765865 -330.36865 0 83340 -330.36865 -330.36865 -1.1499178e-06 -4.3374973e-05 5.1689719e-05 -1.1764499e-05 -330.36865 0 Loop time of 0.314227 on 1 procs for 405 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368642542 -330.368654066 -330.368654066 Force two-norm initial, final = 0.0475088 8.8645e-08 Force max component initial, final = 0.0406872 6.40049e-08 Final line search alpha, max atom move = 1 6.40049e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.27258 | 0.27258 | 0.0 | 86.75 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.51 Comm | 0.0090568 | 0.0090568 | 0.0090568 | 0.0 | 2.88 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.11 Other | | 0.03054 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83340 -330.37279 -330.37279 -16.270594 4.0198861 -18.288088 -34.54358 -330.37279 0 83400 -330.3728 -330.3728 0.12694144 1.1347361 -0.63095186 -0.12295994 -330.3728 0 83500 -330.3728 -330.3728 0.11128586 -0.21705377 0.38933006 0.16158131 -330.3728 0 83600 -330.3728 -330.3728 -0.11918387 -0.052091259 -0.22094853 -0.084511821 -330.3728 0 83700 -330.3728 -330.3728 0.0086374474 0.0092545998 -0.004536251 0.021193993 -330.3728 0 83800 -330.3728 -330.3728 1.2585414e-05 0.00015941073 -0.0002714263 0.0001497718 -330.3728 0 83807 -330.3728 -330.3728 -2.9119939e-05 -0.00023629788 0.00014295716 5.9808956e-06 -330.3728 0 Loop time of 0.683315 on 1 procs for 467 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372787312 -330.372800033 -330.372800033 Force two-norm initial, final = 0.0502119 3.78735e-07 Force max component initial, final = 0.0427735 2.92588e-07 Final line search alpha, max atom move = 1 2.92588e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57464 | 0.57464 | 0.57464 | 0.0 | 84.10 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.28 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 3.74 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.06 Other | | 0.0807 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83807 -330.37715 -330.37715 -16.426638 6.1650812 -19.32133 -36.123666 -330.37715 0 83900 -330.37717 -330.37717 -0.62424315 -1.3926055 0.067015301 -0.54713921 -330.37717 0 84000 -330.37717 -330.37717 -0.13149663 -0.061860872 -0.10266877 -0.22996023 -330.37717 0 84100 -330.37717 -330.37717 -0.031960357 -0.041568517 -0.058233277 0.0039207246 -330.37717 0 84200 -330.37717 -330.37717 0.00055491354 0.00020113846 0.00019363283 0.0012699693 -330.37717 0 84300 -330.37717 -330.37717 2.6709589e-06 2.5277659e-06 4.3555052e-06 1.1296056e-06 -330.37717 0 84400 -330.37717 -330.37717 -1.0358524e-08 -2.114441e-08 -6.1766858e-09 -3.7544769e-09 -330.37717 0 84461 -330.37717 -330.37717 1.7710267e-08 1.0037128e-08 2.9217388e-08 1.3876284e-08 -330.37717 0 Loop time of 0.750391 on 1 procs for 654 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 = -330.377152216 -330.377166122 -330.377166122 Force two-norm initial, final = 0.0529031 4.23261e-11 Force max component initial, final = 0.0447293 3.61774e-11 Final line search alpha, max atom move = 1 3.61774e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62979 | 0.62979 | 0.62979 | 0.0 | 83.93 Neigh | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.59 Comm | 0.013894 | 0.013894 | 0.013894 | 0.0 | 1.85 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.08662 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84461 -330.38172 -330.38172 -16.51587 8.3859024 -20.331884 -37.601629 -330.38172 0 84500 -330.38174 -330.38174 -1.1573563 -2.0959967 -2.5277924 1.1517203 -330.38174 0 84600 -330.38174 -330.38174 -0.23378384 0.82202525 -0.76393978 -0.759437 -330.38174 0 84700 -330.38174 -330.38174 0.074750865 -0.1214604 0.33089751 0.014815481 -330.38174 0 84800 -330.38174 -330.38174 -0.07509243 -0.27617549 -0.020039364 0.070937562 -330.38174 0 84900 -330.38174 -330.38174 -4.6389139e-05 0.00055298815 7.439047e-05 -0.00076654604 -330.38174 0 84931 -330.38174 -330.38174 -0.0017697309 -0.0015492015 -0.0016985793 -0.0020614118 -330.38174 0 Loop time of 0.35941 on 1 procs for 470 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381723341 -330.381738417 -330.381738417 Force two-norm initial, final = 0.055583 3.84454e-06 Force max component initial, final = 0.0465586 2.55248e-06 Final line search alpha, max atom move = 1 2.55248e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31025 | 0.31025 | 0.31025 | 0.0 | 86.32 Neigh | 0.0040717 | 0.0040717 | 0.0040717 | 0.0 | 1.13 Comm | 0.010182 | 0.010182 | 0.010182 | 0.0 | 2.83 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.11 Other | | 0.03442 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 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 : 84931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84931 -330.38649 -330.38649 -16.56181 10.62286 -21.323441 -38.984848 -330.38649 0 85000 -330.3865 -330.3865 0.12110515 0.92080915 -1.0967712 0.53927748 -330.3865 0 85100 -330.3865 -330.3865 -0.43089139 -0.28904333 -0.50494389 -0.49868695 -330.3865 0 85200 -330.3865 -330.3865 -0.085311625 -0.0058529079 -0.24192284 -0.0081591279 -330.3865 0 85300 -330.3865 -330.3865 -0.01995352 0.02062439 -0.02709832 -0.053386631 -330.3865 0 85400 -330.3865 -330.3865 -0.0032942696 -0.003647161 -0.0058355362 -0.00040011152 -330.3865 0 85500 -330.3865 -330.3865 -8.6624623e-07 -1.1986879e-05 2.1180315e-05 -1.1792175e-05 -330.3865 0 85576 -330.3865 -330.3865 -1.5229072e-08 -6.1713901e-08 1.3946501e-08 2.0801837e-09 -330.3865 0 Loop time of 0.994771 on 1 procs for 645 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.386486085 -330.386502309 -330.386502309 Force two-norm initial, final = 0.058245 8.57422e-11 Force max component initial, final = 0.0482706 7.64107e-11 Final line search alpha, max atom move = 1 7.64107e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86408 | 0.86408 | 0.86408 | 0.0 | 86.86 Neigh | 0.0025895 | 0.0025895 | 0.0025895 | 0.0 | 0.26 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 1.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.113 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85576 -330.39143 -330.39143 -16.572523 12.842062 -22.292477 -40.267155 -330.39143 0 85600 -330.39144 -330.39144 2.1840343 1.944612 0.91286378 3.6946273 -330.39144 0 85700 -330.39144 -330.39144 -1.21126 -0.63536313 0.039591219 -3.0380082 -330.39144 0 85800 -330.39144 -330.39144 -0.18994126 0.11004488 -0.24571596 -0.43415271 -330.39144 0 85900 -330.39144 -330.39144 -0.1819285 0.082696113 -0.38793254 -0.24054908 -330.39144 0 86000 -330.39144 -330.39144 0.011052133 0.032136438 -0.021849202 0.022869163 -330.39144 0 86100 -330.39144 -330.39144 -0.00030120289 0.00011420708 -0.0004522949 -0.00056552085 -330.39144 0 86200 -330.39144 -330.39144 1.5700566e-05 1.4775937e-05 1.3185516e-05 1.9140243e-05 -330.39144 0 86300 -330.39144 -330.39144 5.5965531e-08 3.5237316e-08 6.3892264e-08 6.8767014e-08 -330.39144 0 86330 -330.39144 -330.39144 1.3362932e-08 1.7745126e-08 1.4455279e-08 7.888392e-09 -330.39144 0 Loop time of 1.17417 on 1 procs for 754 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 = -330.391425251 -330.391442595 -330.391442595 Force two-norm initial, final = 0.0608628 3.5954e-11 Force max component initial, final = 0.0498575 2.19706e-11 Final line search alpha, max atom move = 1 2.19706e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 86.84 Neigh | 0.014448 | 0.014448 | 0.014448 | 0.0 | 1.23 Comm | 0.032563 | 0.032563 | 0.032563 | 0.0 | 2.77 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.1066 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86330 -330.39653 -330.39653 -16.564402 15.006567 -23.245126 -41.454647 -330.39653 0 86400 -330.39654 -330.39654 1.3315832 0.52833941 3.3414398 0.12497034 -330.39654 0 86500 -330.39654 -330.39654 -0.051186285 -0.045063029 -0.05854243 -0.049953396 -330.39654 0 86600 -330.39654 -330.39654 0.0044237018 -0.013960485 0.047050484 -0.019818894 -330.39654 0 86700 -330.39654 -330.39654 -1.8839547e-05 -2.9220528e-05 -8.7563163e-06 -1.8541797e-05 -330.39654 0 86706 -330.39654 -330.39654 4.8492715e-06 1.3553378e-05 -4.6998609e-06 5.6942978e-06 -330.39654 0 Loop time of 0.529489 on 1 procs for 376 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396525149 -330.396543574 -330.396543574 Force two-norm initial, final = 0.0634236 2.55062e-07 Force max component initial, final = 0.051327 5.62846e-08 Final line search alpha, max atom move = 1 5.62846e-08 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 82.12 Neigh | 0.0052934 | 0.0052934 | 0.0052934 | 0.0 | 1.00 Comm | 0.0094147 | 0.0094147 | 0.0094147 | 0.0 | 1.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.07 Other | | 0.07951 | | | 15.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86706 -330.40177 -330.40177 -16.547738 17.081156 -24.180461 -42.54391 -330.40177 0 86800 -330.40179 -330.40179 0.22627966 -1.4123339 1.7623306 0.32884224 -330.40179 0 86900 -330.40179 -330.40179 0.51901952 0.72126155 0.57996535 0.25583165 -330.40179 0 87000 -330.40179 -330.40179 0.063528629 0.18447804 0.082000032 -0.075892191 -330.40179 0 87100 -330.40179 -330.40179 -0.015092309 -0.0060526188 -0.023645592 -0.015578717 -330.40179 0 87200 -330.40179 -330.40179 0.00054704601 0.00076196491 0.00037835438 0.00050081875 -330.40179 0 87300 -330.40179 -330.40179 4.8900337e-08 -6.080274e-06 -1.5211693e-06 7.7481443e-06 -330.40179 0 87400 -330.40179 -330.40179 -2.2707825e-07 -2.9596184e-07 -1.5843698e-07 -2.2683594e-07 -330.40179 0 87421 -330.40179 -330.40179 -4.8476105e-09 2.932806e-09 -5.7580742e-09 -1.1717563e-08 -330.40179 0 Loop time of 1.1809 on 1 procs for 715 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40176966 -330.40178912 -330.40178912 Force two-norm initial, final = 0.0658982 2.22279e-11 Force max component initial, final = 0.0526748 1.4508e-11 Final line search alpha, max atom move = 1 1.4508e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 90.38 Neigh | 0.0060992 | 0.0060992 | 0.0060992 | 0.0 | 0.52 Comm | 0.029269 | 0.029269 | 0.029269 | 0.0 | 2.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.07 Other | | 0.07736 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 16 Dangerous builds = 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 : 87421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87421 -330.40714 -330.40714 -16.528986 19.041437 -25.098252 -43.530144 -330.40714 0 87500 -330.40716 -330.40716 -0.15977592 -0.88549819 -0.93961577 1.3457862 -330.40716 0 87600 -330.40716 -330.40716 -0.52824374 -0.57385416 -0.49135259 -0.51952448 -330.40716 0 87700 -330.40716 -330.40716 -0.12041137 -0.11863937 -0.46244841 0.21985367 -330.40716 0 87767 -330.40716 -330.40716 -0.027033574 0.00066744124 0.033883951 -0.11565211 -330.40716 0 Loop time of 0.579876 on 1 procs for 346 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 = -330.407142256 -330.407162684 -330.407162684 Force two-norm initial, final = 0.068259 0.000188207 Force max component initial, final = 0.053895 0.000143192 Final line search alpha, max atom move = 1 0.000143192 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46058 | 0.46058 | 0.46058 | 0.0 | 79.43 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 3.84 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 6.36 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.06 Other | | 0.05976 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 22 Dangerous builds = 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 : 87767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87767 -330.41263 -330.41263 -16.535348 20.87716 -25.96283 -44.520374 -330.41263 0 87800 -330.41264 -330.41264 1.5028857 1.104306 5.2941709 -1.8898198 -330.41264 0 87900 -330.41265 -330.41265 0.034842925 0.90475486 1.1627423 -1.9629684 -330.41265 0 88000 -330.41265 -330.41265 -0.019697907 0.10598188 -0.1364441 -0.028631502 -330.41265 0 88100 -330.41265 -330.41265 0.0071045469 -0.027144062 -0.00085995722 0.04931766 -330.41265 0 88200 -330.41265 -330.41265 0.00026233904 0.00048465614 0.00018949036 0.00011287061 -330.41265 0 88235 -330.41265 -330.41265 -0.00054675908 -0.0012497756 0.00080314121 -0.0011936429 -330.41265 0 Loop time of 0.504361 on 1 procs for 468 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412625796 -330.412647373 -330.412647373 Force two-norm initial, final = 0.0705716 2.40133e-06 Force max component initial, final = 0.0551201 1.54726e-06 Final line search alpha, max atom move = 1 1.54726e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39559 | 0.39559 | 0.39559 | 0.0 | 78.43 Neigh | 0.0081363 | 0.0081363 | 0.0081363 | 0.0 | 1.61 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 4.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.07583 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88235 -330.4182 -330.4182 -16.489059 22.583657 -26.878675 -45.172158 -330.4182 0 88300 -330.41822 -330.41822 -1.0544479 0.53186952 -3.397428 -0.29778525 -330.41822 0 88400 -330.41823 -330.41823 -1.0597214 -0.73652408 -0.84777678 -1.5948634 -330.41823 0 88500 -330.41823 -330.41823 -0.20456812 -0.1707829 -0.26936408 -0.17355739 -330.41823 0 88600 -330.41823 -330.41823 0.00099240679 -0.0017747361 -0.0018209993 0.0065729558 -330.41823 0 88700 -330.41823 -330.41823 3.2024706e-05 0.00012650393 0.00018452849 -0.0002149583 -330.41823 0 88800 -330.41823 -330.41823 3.0440036e-07 3.0534585e-06 -2.8690091e-07 -1.8533565e-06 -330.41823 0 88900 -330.41823 -330.41823 -3.6061062e-09 -8.9821883e-09 5.1671816e-09 -7.0033118e-09 -330.41823 0 88910 -330.41823 -330.41823 -1.0262733e-07 -5.6656772e-08 -9.2886879e-08 -1.5833833e-07 -330.41823 0 Loop time of 0.770121 on 1 procs for 675 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 = -330.418203707 -330.418225873 -330.418225873 Force two-norm initial, final = 0.0725564 2.38608e-10 Force max component initial, final = 0.0559262 1.96037e-10 Final line search alpha, max atom move = 1 1.96037e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63106 | 0.63106 | 0.63106 | 0.0 | 81.94 Neigh | 0.0076032 | 0.0076032 | 0.0076032 | 0.0 | 0.99 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 3.86 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.1009 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 18 Dangerous builds = 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 : 88910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88910 -330.42386 -330.42386 -16.460701 24.16354 -27.739214 -45.80643 -330.42386 0 89000 -330.42388 -330.42388 0.22182639 0.023048064 0.50001886 0.14241226 -330.42388 0 89100 -330.42388 -330.42388 0.0061975723 0.018099422 -0.0016423936 0.0021356886 -330.42388 0 89200 -330.42388 -330.42388 0.0040213015 0.0048938325 0.0047687549 0.002401317 -330.42388 0 89300 -330.42388 -330.42388 -0.00010285259 -9.8080664e-05 -0.00010569268 -0.00010478443 -330.42388 0 89400 -330.42388 -330.42388 3.4969503e-07 3.8979011e-07 3.241908e-07 3.3510418e-07 -330.42388 0 89463 -330.42388 -330.42388 1.3757902e-08 1.6946143e-08 8.3868642e-09 1.5940698e-08 -330.42388 0 Loop time of 0.592672 on 1 procs for 553 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 = -330.423857644 -330.423880533 -330.423880533 Force two-norm initial, final = 0.0744525 3.13679e-11 Force max component initial, final = 0.0567105 2.0979e-11 Final line search alpha, max atom move = 1 2.0979e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51368 | 0.51368 | 0.51368 | 0.0 | 86.67 Neigh | 0.009248 | 0.009248 | 0.009248 | 0.0 | 1.56 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05593 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 89463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89463 -330.42957 -330.42957 -16.420442 25.617539 -28.575519 -46.303347 -330.42957 0 89500 -330.42959 -330.42959 -1.4660835 -3.5018526 0.43351765 -1.3299154 -330.42959 0 89600 -330.42959 -330.42959 0.8005413 1.2586091 0.9439681 0.19904666 -330.42959 0 89690 -330.42959 -330.42959 -0.089597452 -0.088265727 -0.097520331 -0.083006297 -330.42959 0 Loop time of 0.392673 on 1 procs for 227 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429569797 -330.42959329 -330.42959329 Force two-norm initial, final = 0.0761577 0.000198898 Force max component initial, final = 0.0573248 0.000120733 Final line search alpha, max atom move = 1 0.000120733 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32624 | 0.32624 | 0.32624 | 0.0 | 83.08 Neigh | 0.0086291 | 0.0086291 | 0.0086291 | 0.0 | 2.20 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 4.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.020756 | 0.020756 | 0.020756 | 0.0 | 5.29 Other | | 0.01751 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 89690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89690 -330.43532 -330.43532 -16.453472 26.863745 -29.485026 -46.739134 -330.43532 0 89700 -330.43534 -330.43534 4.9463602 2.9848974 4.7742147 7.0799687 -330.43534 0 89800 -330.43535 -330.43535 0.048599449 0.046815066 0.068576982 0.030406299 -330.43535 0 89900 -330.43535 -330.43535 0.00085695581 0.00019215965 0.00070018079 0.001678527 -330.43535 0 90000 -330.43535 -330.43535 2.2363895e-05 1.0000755e-05 2.3697188e-05 3.3393742e-05 -330.43535 0 90100 -330.43535 -330.43535 -1.7434435e-06 -1.5334767e-06 -1.8902034e-06 -1.8066504e-06 -330.43535 0 90188 -330.43535 -330.43535 6.6852492e-09 1.0376117e-08 5.1485069e-09 4.5311237e-09 -330.43535 0 Loop time of 0.535582 on 1 procs for 498 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.435321699 -330.435345643 -330.435345643 Force two-norm initial, final = 0.0777512 1.59739e-11 Force max component initial, final = 0.0578634 1.2845e-11 Final line search alpha, max atom move = 1 1.2845e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4724 | 0.4724 | 0.4724 | 0.0 | 88.20 Neigh | 0.009784 | 0.009784 | 0.009784 | 0.0 | 1.83 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 2.30 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04046 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 90188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90188 -330.44109 -330.44109 -16.283541 28.174272 -30.171997 -46.852898 -330.44109 0 90200 -330.44111 -330.44111 -6.299525 1.2720628 -6.992858 -13.17778 -330.44111 0 90300 -330.44112 -330.44112 0.19829611 0.93507699 -0.80697755 0.4667889 -330.44112 0 90400 -330.44112 -330.44112 0.79962108 0.27775194 1.008696 1.1124153 -330.44112 0 90500 -330.44112 -330.44112 0.056902612 0.37564652 -0.10437977 -0.10055892 -330.44112 0 90600 -330.44112 -330.44112 -0.00040081024 -0.014398957 -0.012540863 0.025737389 -330.44112 0 90662 -330.44112 -330.44112 0.0021281451 0.0020899166 0.0022213185 0.0020732004 -330.44112 0 Loop time of 0.481347 on 1 procs for 474 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 = -330.441094301 -330.441118598 -330.441118598 Force two-norm initial, final = 0.0789636 4.57018e-06 Force max component initial, final = 0.0580033 2.74998e-06 Final line search alpha, max atom move = 1 2.74998e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41943 | 0.41943 | 0.41943 | 0.0 | 87.14 Neigh | 0.01017 | 0.01017 | 0.01017 | 0.0 | 2.11 Comm | 0.011858 | 0.011858 | 0.011858 | 0.0 | 2.46 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.03935 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 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 : 90662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90662 -330.44687 -330.44687 -16.172684 29.295491 -30.927013 -46.886529 -330.44687 0 90700 -330.44689 -330.44689 2.9159142 0.80762217 3.1677822 4.7723383 -330.44689 0 90800 -330.44689 -330.44689 -0.024233284 -0.078138332 0.14571991 -0.14028143 -330.44689 0 90900 -330.44689 -330.44689 -0.00225078 0.0063729842 -0.0059250413 -0.0072002829 -330.44689 0 91000 -330.44689 -330.44689 -0.0066940042 0.00014518626 -0.0098620157 -0.010365183 -330.44689 0 91100 -330.44689 -330.44689 -2.4370858e-08 -2.2946964e-08 -2.8703256e-08 -2.1462354e-08 -330.44689 0 91200 -330.44689 -330.44689 -8.3905774e-10 -9.0243778e-09 3.5461975e-09 2.961007e-09 -330.44689 0 91268 -330.44689 -330.44689 -1.1435572e-08 -1.0592938e-08 -6.01571e-09 -1.7698068e-08 -330.44689 0 Loop time of 0.847153 on 1 procs for 606 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446868159 -330.44689263 -330.44689263 Force two-norm initial, final = 0.0800506 2.72483e-11 Force max component initial, final = 0.058044 2.19101e-11 Final line search alpha, max atom move = 1 2.19101e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67068 | 0.67068 | 0.67068 | 0.0 | 79.17 Neigh | 0.029639 | 0.029639 | 0.029639 | 0.0 | 3.50 Comm | 0.061703 | 0.061703 | 0.061703 | 0.0 | 7.28 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.06 Other | | 0.08448 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 91268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91268 -330.45262 -330.45262 -16.030453 30.318328 -31.656654 -46.753035 -330.45262 0 91300 -330.45265 -330.45265 -8.2717294 -8.7571881 -8.958911 -7.0990891 -330.45265 0 91400 -330.45265 -330.45265 -0.0014950542 -0.0029116981 0.0041659562 -0.0057394206 -330.45265 0 91500 -330.45265 -330.45265 -9.5211901e-06 3.4634584e-05 -9.545528e-05 3.2257125e-05 -330.45265 0 91600 -330.45265 -330.45265 -6.4009319e-07 -3.8721267e-06 3.1161734e-06 -1.1643262e-06 -330.45265 0 91700 -330.45265 -330.45265 -1.246864e-09 -2.2387141e-08 1.5506891e-08 3.1396582e-09 -330.45265 0 91752 -330.45265 -330.45265 2.0742923e-09 6.7011399e-10 6.931516e-10 4.8596114e-09 -330.45265 0 Loop time of 0.381788 on 1 procs for 484 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452623139 -330.452647615 -330.452647615 Force two-norm initial, final = 0.0809268 1.0596e-11 Force max component initial, final = 0.0578777 6.01607e-12 Final line search alpha, max atom move = 1 6.01607e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32417 | 0.32417 | 0.32417 | 0.0 | 84.91 Neigh | 0.009779 | 0.009779 | 0.009779 | 0.0 | 2.56 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 3.09 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.12 Other | | 0.03549 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 91752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91752 -330.45834 -330.45834 -15.845371 31.259062 -32.354452 -46.440722 -330.45834 0 91800 -330.45836 -330.45836 -0.78791129 -1.1979729 -0.29569582 -0.87006513 -330.45836 0 91900 -330.45836 -330.45836 0.07801018 0.052577153 -0.085387244 0.26684063 -330.45836 0 92000 -330.45836 -330.45836 0.016373941 0.05809468 -0.017192277 0.0082194199 -330.45836 0 92100 -330.45836 -330.45836 0.010450309 0.024472818 0.016807219 -0.0099291092 -330.45836 0 92180 -330.45836 -330.45836 4.3092147e-07 1.8504589e-06 -1.8050216e-06 1.2473271e-06 -330.45836 0 Loop time of 0.48267 on 1 procs for 428 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 = -330.458338474 -330.458362781 -330.458362781 Force two-norm initial, final = 0.0815891 1.21969e-08 Force max component initial, final = 0.0574902 3.00935e-09 Final line search alpha, max atom move = 1 3.00935e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41081 | 0.41081 | 0.41081 | 0.0 | 85.11 Neigh | 0.0056431 | 0.0056431 | 0.0056431 | 0.0 | 1.17 Comm | 0.0091009 | 0.0091009 | 0.0091009 | 0.0 | 1.89 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.07 Other | | 0.05671 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 92180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92180 -330.46399 -330.46399 -15.61687 32.123437 -33.023788 -45.950258 -330.46399 0 92200 -330.46401 -330.46401 -4.9725507 -13.015917 1.5266988 -3.4284334 -330.46401 0 92300 -330.46402 -330.46402 0.17765022 -0.033548048 0.43397828 0.13252042 -330.46402 0 92400 -330.46402 -330.46402 0.031247929 0.079486396 0.014114746 0.00014264528 -330.46402 0 92500 -330.46402 -330.46402 0.01108616 -0.015048369 0.046380557 0.0019262918 -330.46402 0 92520 -330.46402 -330.46402 0.0073251368 0.0036531238 0.00041480093 0.017907486 -330.46402 0 Loop time of 0.523038 on 1 procs for 340 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.46399269 -330.464016653 -330.464016653 Force two-norm initial, final = 0.0820467 4.81776e-05 Force max component initial, final = 0.0568821 2.21683e-05 Final line search alpha, max atom move = 1 2.21683e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40567 | 0.40567 | 0.40567 | 0.0 | 77.56 Neigh | 0.0078068 | 0.0078068 | 0.0078068 | 0.0 | 1.49 Comm | 0.035875 | 0.035875 | 0.035875 | 0.0 | 6.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.06 Other | | 0.07327 | | | 14.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 92520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92520 -330.46956 -330.46956 -15.335931 32.922743 -33.665848 -45.264687 -330.46956 0 92600 -330.46959 -330.46959 -1.6790632 -2.277329 -0.18967924 -2.5701814 -330.46959 0 92700 -330.46959 -330.46959 -0.079689996 -0.20213498 -0.072299661 0.035364654 -330.46959 0 92800 -330.46959 -330.46959 -0.04192558 -0.043475125 -0.079991536 -0.0023100775 -330.46959 0 92900 -330.46959 -330.46959 -0.0037546189 0.0031655384 -0.0057562906 -0.0086731046 -330.46959 0 93000 -330.46959 -330.46959 -1.5664412e-06 -1.5899165e-05 1.0451481e-05 7.4836054e-07 -330.46959 0 93005 -330.46959 -330.46959 1.1280171e-06 2.7113647e-06 1.2511901e-06 -5.7850347e-07 -330.46959 0 Loop time of 0.535225 on 1 procs for 485 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469563634 -330.469587015 -330.469587015 Force two-norm initial, final = 0.0822988 6.88686e-09 Force max component initial, final = 0.0560325 3.35614e-09 Final line search alpha, max atom move = 1 3.35614e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42933 | 0.42933 | 0.42933 | 0.0 | 80.22 Neigh | 0.022848 | 0.022848 | 0.022848 | 0.0 | 4.27 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 2.00 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.09 Other | | 0.07178 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 93005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93005 -330.47503 -330.47503 -15.025749 33.650017 -34.284079 -44.443186 -330.47503 0 93100 -330.47505 -330.47505 -0.0031944261 -0.04176719 0.00080622295 0.031377689 -330.47505 0 93200 -330.47505 -330.47505 -0.008802547 -0.011193787 -0.016133411 0.00091955671 -330.47505 0 93300 -330.47505 -330.47505 -0.00018082689 0.00079264906 0.00078184083 -0.0021169705 -330.47505 0 93400 -330.47505 -330.47505 0.00060415882 0.00010107928 0.00063220774 0.0010791894 -330.47505 0 93500 -330.47505 -330.47505 4.0625075e-06 2.7074823e-06 5.9393525e-06 3.5406876e-06 -330.47505 0 93596 -330.47505 -330.47505 -1.7795702e-08 -2.8210305e-08 -2.1944662e-08 -3.2321386e-09 -330.47505 0 Loop time of 0.646907 on 1 procs for 591 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 = -330.475028099 -330.475050873 -330.475050873 Force two-norm initial, final = 0.0823943 4.88709e-11 Force max component initial, final = 0.0550148 3.49183e-11 Final line search alpha, max atom move = 1 3.49183e-11 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56426 | 0.56426 | 0.56426 | 0.0 | 87.22 Neigh | 0.0058675 | 0.0058675 | 0.0058675 | 0.0 | 0.91 Comm | 0.0138 | 0.0138 | 0.0138 | 0.0 | 2.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.06231 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 93596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93596 -330.48036 -330.48036 -14.668718 34.319532 -34.882221 -43.443467 -330.48036 0 93600 -330.48037 -330.48037 -31.635525 -39.63023 -12.265206 -43.011137 -330.48037 0 93700 -330.48038 -330.48038 0.31114884 0.23961612 1.0275297 -0.33369927 -330.48038 0 93800 -330.48038 -330.48038 -0.0099020754 0.0057539223 -0.018253665 -0.017206484 -330.48038 0 93811 -330.48038 -330.48038 0.0026761236 0.0028366748 0.0027050763 0.0024866196 -330.48038 0 Loop time of 0.337707 on 1 procs for 215 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480362495 -330.480384451 -330.480384451 Force two-norm initial, final = 0.0823192 6.72968e-06 Force max component initial, final = 0.0537764 3.51113e-06 Final line search alpha, max atom move = 1 3.51113e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28302 | 0.28302 | 0.28302 | 0.0 | 83.81 Neigh | 0.0057261 | 0.0057261 | 0.0057261 | 0.0 | 1.70 Comm | 0.0049336 | 0.0049336 | 0.0049336 | 0.0 | 1.46 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.05 Other | | 0.04379 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 Dangerous builds = 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 : 93811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93811 -330.48554 -330.48554 -14.257344 34.935853 -35.449777 -42.258108 -330.48554 0 93900 -330.48556 -330.48556 1.1800487 2.422119 -0.23968018 1.3577072 -330.48556 0 94000 -330.48556 -330.48556 0.50551765 -0.10128124 0.79180689 0.82602731 -330.48556 0 94100 -330.48556 -330.48556 0.097019969 0.035069589 0.38128644 -0.12529612 -330.48556 0 94200 -330.48556 -330.48556 -0.0015535081 -0.00030307412 -0.0036615792 -0.00069587095 -330.48556 0 94300 -330.48556 -330.48556 3.7212135e-05 3.8028528e-05 3.6226729e-05 3.7381149e-05 -330.48556 0 94400 -330.48556 -330.48556 1.5168013e-07 -4.3891244e-07 1.5556206e-07 7.3839076e-07 -330.48556 0 94454 -330.48556 -330.48556 -7.4274297e-09 -1.0482038e-08 -5.9747368e-09 -5.8255139e-09 -330.48556 0 Loop time of 0.520758 on 1 procs for 643 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485542181 -330.485563175 -330.485563175 Force two-norm initial, final = 0.0820684 1.91185e-11 Force max component initial, final = 0.0523083 1.29741e-11 Final line search alpha, max atom move = 1 1.29741e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44036 | 0.44036 | 0.44036 | 0.0 | 84.56 Neigh | 0.021834 | 0.021834 | 0.021834 | 0.0 | 4.19 Comm | 0.013566 | 0.013566 | 0.013566 | 0.0 | 2.61 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.10 Other | | 0.04436 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 16 Dangerous builds = 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 : 94454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94454 -330.49054 -330.49054 -13.789998 35.493781 -35.987634 -40.87614 -330.49054 0 94500 -330.49056 -330.49056 0.038539876 1.809366 -0.84623371 -0.84751269 -330.49056 0 94600 -330.49056 -330.49056 -1.6352196 -2.0539578 -1.1693308 -1.6823702 -330.49056 0 94700 -330.49056 -330.49056 -0.79579273 -0.73665933 -0.94286171 -0.70785716 -330.49056 0 94800 -330.49056 -330.49056 -0.024473046 0.27523591 -0.027313971 -0.32134108 -330.49056 0 94900 -330.49056 -330.49056 0.00011205579 0.001872378 -0.0025719478 0.0010357372 -330.49056 0 95000 -330.49056 -330.49056 1.5126802e-05 2.9979711e-05 1.5167139e-05 2.3355623e-07 -330.49056 0 95076 -330.49056 -330.49056 1.161271e-08 -1.0920898e-07 1.1040484e-07 3.3642266e-08 -330.49056 0 Loop time of 0.835734 on 1 procs for 622 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.490541834 -330.490561711 -330.490561711 Force two-norm initial, final = 0.0816379 2.13167e-10 Force max component initial, final = 0.050597 1.36663e-10 Final line search alpha, max atom move = 1 1.36663e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74267 | 0.74267 | 0.74267 | 0.0 | 88.86 Neigh | 0.004302 | 0.004302 | 0.004302 | 0.0 | 0.51 Comm | 0.013224 | 0.013224 | 0.013224 | 0.0 | 1.58 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.07489 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 95076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95076 -330.49534 -330.49534 -13.25858 36.003035 -36.488527 -39.290248 -330.49534 0 95100 -330.49535 -330.49535 2.5725381 7.3510406 -0.46259568 0.82916927 -330.49535 0 95200 -330.49535 -330.49535 -0.2271277 0.1306083 1.1047076 -1.916699 -330.49535 0 95300 -330.49535 -330.49535 -0.051191889 0.077369797 0.060593167 -0.29153863 -330.49535 0 95400 -330.49535 -330.49535 0.057535234 0.25937623 -0.022856624 -0.063913908 -330.49535 0 95500 -330.49535 -330.49535 0.00083414584 0.004174239 -0.0063603753 0.0046885739 -330.49535 0 95600 -330.49535 -330.49535 0.00010168267 0.00013616229 3.3258108e-05 0.00013562762 -330.49535 0 95608 -330.49535 -330.49535 -0.00021418828 0.00021299676 -0.0009763756 0.00012081399 -330.49535 0 Loop time of 0.548498 on 1 procs for 532 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.495335386 -330.495354017 -330.495354017 Force two-norm initial, final = 0.0810356 1.4148e-06 Force max component initial, final = 0.0486332 1.20858e-06 Final line search alpha, max atom move = 1 1.20858e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49295 | 0.49295 | 0.49295 | 0.0 | 89.87 Neigh | 0.0048842 | 0.0048842 | 0.0048842 | 0.0 | 0.89 Comm | 0.011589 | 0.011589 | 0.011589 | 0.0 | 2.11 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.09 Other | | 0.03845 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 95608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95608 -330.4999 -330.4999 -12.659904 36.461728 -36.950231 -37.49121 -330.4999 0 95700 -330.49991 -330.49991 1.9666319 1.7177947 2.9115518 1.2705494 -330.49991 0 95800 -330.49991 -330.49991 -0.5915876 -0.19268598 -0.69071673 -0.89136008 -330.49991 0 95900 -330.49991 -330.49991 0.34790685 0.46763453 0.08293843 0.49314759 -330.49991 0 96000 -330.49991 -330.49991 0.035930126 0.14860887 0.12629553 -0.16711402 -330.49991 0 96100 -330.49991 -330.49991 -2.1882271e-06 -3.9469559e-05 -1.2310202e-05 4.521508e-05 -330.49991 0 96167 -330.49991 -330.49991 -2.2957723e-05 -2.8642617e-05 -2.7106884e-05 -1.312367e-05 -330.49991 0 Loop time of 0.653435 on 1 procs for 559 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.499896126 -330.499913399 -330.499913399 Force two-norm initial, final = 0.0802647 5.14716e-08 Force max component initial, final = 0.0464058 3.54507e-08 Final line search alpha, max atom move = 1 3.54507e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55118 | 0.55118 | 0.55118 | 0.0 | 84.35 Neigh | 0.0064127 | 0.0064127 | 0.0064127 | 0.0 | 0.98 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 4.27 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.08 Other | | 0.06731 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 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 : 96167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96167 -330.5042 -330.5042 -11.978135 36.870902 -37.356887 -35.44842 -330.5042 0 96200 -330.50421 -330.50421 -4.570356 3.3259122 -5.4192223 -11.617758 -330.50421 0 96300 -330.50421 -330.50421 -0.017856052 -0.00025884767 -0.0021943783 -0.051114931 -330.50421 0 96400 -330.50421 -330.50421 -0.0196434 -0.011579224 -0.029272077 -0.018078899 -330.50421 0 96500 -330.50421 -330.50421 -0.0031014484 -0.0047728443 -0.00052886884 -0.0040026321 -330.50421 0 96549 -330.50421 -330.50421 -0.00050816472 0.0022357051 0.0034604424 -0.0072206416 -330.50421 0 Loop time of 0.312379 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504196801 -330.504212604 -330.504212604 Force two-norm initial, final = 0.0793079 1.0396e-05 Force max component initial, final = 0.0462389 8.93759e-06 Final line search alpha, max atom move = 1 8.93759e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26644 | 0.26644 | 0.26644 | 0.0 | 85.29 Neigh | 0.0058408 | 0.0058408 | 0.0058408 | 0.0 | 1.87 Comm | 0.0093215 | 0.0093215 | 0.0093215 | 0.0 | 2.98 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.12 Other | | 0.03032 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96549 -330.50821 -330.50821 -11.207894 37.234055 -37.701625 -33.156113 -330.50821 0 96600 -330.50822 -330.50822 0.26707921 -1.3883243 -0.95956556 3.1491275 -330.50822 0 96700 -330.50822 -330.50822 0.093594444 0.16934144 -0.044193534 0.15563543 -330.50822 0 96800 -330.50822 -330.50822 -0.010384611 0.14610856 -0.17276848 -0.0044939141 -330.50822 0 96900 -330.50822 -330.50822 -0.0016411567 -0.0018674575 -0.025694424 0.022638411 -330.50822 0 97000 -330.50822 -330.50822 0.00031503767 -0.00020913057 0.00041310565 0.00074113793 -330.50822 0 97001 -330.50822 -330.50822 -7.7464143e-05 0.00091284067 -0.00054817659 -0.00059705651 -330.50822 0 Loop time of 0.699256 on 1 procs for 452 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.508209714 -330.508223954 -330.508223954 Force two-norm initial, final = 0.0781803 1.89522e-06 Force max component initial, final = 0.046665 1.12979e-06 Final line search alpha, max atom move = 1 1.12979e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6342 | 0.6342 | 0.6342 | 0.0 | 90.70 Neigh | 0.0055323 | 0.0055323 | 0.0055323 | 0.0 | 0.79 Comm | 0.0099435 | 0.0099435 | 0.0099435 | 0.0 | 1.42 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.04908 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 97001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97001 -330.51191 -330.51191 -10.349279 37.541766 -37.993574 -30.596029 -330.51191 0 97100 -330.51192 -330.51192 1.1080918 1.2660375 0.89884864 1.1593894 -330.51192 0 97200 -330.51192 -330.51192 -0.080325898 -0.3696048 0.55785496 -0.42922786 -330.51192 0 97300 -330.51192 -330.51192 0.36356519 0.16848684 0.55530711 0.3669016 -330.51192 0 97400 -330.51192 -330.51192 -0.0054956106 -0.0064153409 -0.0048470813 -0.0052244097 -330.51192 0 97430 -330.51192 -330.51192 0.00091907906 -0.032019174 0.0069825966 0.027793814 -330.51192 0 Loop time of 0.675663 on 1 procs for 429 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511906874 -330.511919491 -330.511919491 Force two-norm initial, final = 0.0768976 5.33954e-05 Force max component initial, final = 0.0470259 3.96284e-05 Final line search alpha, max atom move = 1 3.96284e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56908 | 0.56908 | 0.56908 | 0.0 | 84.23 Neigh | 0.0039148 | 0.0039148 | 0.0039148 | 0.0 | 0.58 Comm | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 1.42 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.09259 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 97430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97430 -330.51526 -330.51526 -9.4022206 37.765207 -38.210989 -27.76088 -330.51526 0 97500 -330.51527 -330.51527 0.074450353 -0.75036863 0.24848231 0.72523737 -330.51527 0 97600 -330.51527 -330.51527 -0.03585055 0.076974599 -0.0012393289 -0.18328692 -330.51527 0 97700 -330.51527 -330.51527 -0.0011026794 -0.013110184 -0.1778214 0.18762354 -330.51527 0 97800 -330.51527 -330.51527 0.00053256119 -0.0069101773 -0.0031929096 0.01170077 -330.51527 0 97900 -330.51527 -330.51527 -8.5278649e-05 -3.499236e-05 -7.511273e-05 -0.00014573086 -330.51527 0 98000 -330.51527 -330.51527 -1.2204563e-05 -1.3427506e-05 2.236301e-06 -2.5422484e-05 -330.51527 0 98100 -330.51527 -330.51527 -1.8668564e-08 2.6835459e-08 -1.3242031e-07 4.9579157e-08 -330.51527 0 98171 -330.51527 -330.51527 1.7510205e-09 -4.9044902e-09 2.1446247e-09 8.0129268e-09 -330.51527 0 Loop time of 0.678472 on 1 procs for 741 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 = -330.515260152 -330.51527113 -330.51527113 Force two-norm initial, final = 0.0754513 1.83216e-11 Force max component initial, final = 0.0472945 9.91789e-12 Final line search alpha, max atom move = 1 9.91789e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59469 | 0.59469 | 0.59469 | 0.0 | 87.65 Neigh | 0.0026362 | 0.0026362 | 0.0026362 | 0.0 | 0.39 Comm | 0.027917 | 0.027917 | 0.027917 | 0.0 | 4.11 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.05242 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98171 -330.51824 -330.51824 -8.3709162 37.997496 -38.378032 -24.732212 -330.51824 0 98200 -330.51825 -330.51825 3.8965081 8.0055876 0.87877706 2.8051597 -330.51825 0 98300 -330.51825 -330.51825 -0.23955241 -0.53039477 0.037136903 -0.22539935 -330.51825 0 98400 -330.51825 -330.51825 -0.0083140501 -0.10587631 0.0040164829 0.076917678 -330.51825 0 98500 -330.51825 -330.51825 0.006704724 0.012720864 -0.0028419158 0.010235224 -330.51825 0 98600 -330.51825 -330.51825 2.6826543e-06 -1.4221352e-05 2.2192561e-05 7.6753426e-08 -330.51825 0 98700 -330.51825 -330.51825 6.7277496e-09 3.344014e-09 5.4505677e-09 1.1388667e-08 -330.51825 0 98800 -330.51825 -330.51825 -9.7110519e-09 -1.263833e-08 -8.1585309e-09 -8.3362952e-09 -330.51825 0 98836 -330.51825 -330.51825 -2.4742443e-10 3.740351e-10 1.5618013e-10 -1.2724885e-09 -330.51825 0 Loop time of 0.903034 on 1 procs for 665 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518241471 -330.518250837 -330.518250837 Force two-norm initial, final = 0.0740154 1.94181e-12 Force max component initial, final = 0.0475008 1.57499e-12 Final line search alpha, max atom move = 1 1.57499e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76518 | 0.76518 | 0.76518 | 0.0 | 84.73 Neigh | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.22 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 1.60 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.1207 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 98836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98836 -330.52082 -330.52082 -7.253698 38.140161 -38.471537 -21.429718 -330.52082 0 98900 -330.52083 -330.52083 -0.57449465 -0.67264563 -0.73021309 -0.32062524 -330.52083 0 99000 -330.52083 -330.52083 0.05022658 -0.017519836 0.043859295 0.12434028 -330.52083 0 99100 -330.52083 -330.52083 0.006461402 0.013731659 0.015462066 -0.0098095193 -330.52083 0 99200 -330.52083 -330.52083 -7.2647128e-06 0.0001105577 -0.00017751542 4.5163585e-05 -330.52083 0 99300 -330.52083 -330.52083 5.8213624e-08 -4.8626543e-08 1.3325537e-07 9.0012047e-08 -330.52083 0 99400 -330.52083 -330.52083 -1.2220824e-08 -1.5966779e-08 -1.2751793e-08 -7.9439013e-09 -330.52083 0 99427 -330.52083 -330.52083 2.0471063e-10 -1.4747839e-08 -3.70905e-09 1.9071021e-08 -330.52083 0 Loop time of 0.945454 on 1 procs for 591 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520822988 -330.520830819 -330.520830819 Force two-norm initial, final = 0.0724961 3.35475e-11 Force max component initial, final = 0.0476161 2.36044e-11 Final line search alpha, max atom move = 1 2.36044e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78119 | 0.78119 | 0.78119 | 0.0 | 82.63 Neigh | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Comm | 0.060699 | 0.060699 | 0.060699 | 0.0 | 6.42 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.1022 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 99427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99427 -330.52298 -330.52298 -6.0563996 38.220826 -38.498429 -17.891595 -330.52298 0 99500 -330.52298 -330.52298 -0.4184784 -0.67360186 -0.44728712 -0.13454621 -330.52298 0 99595 -330.52298 -330.52298 0.035632724 0.044388666 0.050142719 0.012366788 -330.52298 0 Loop time of 0.243822 on 1 procs for 168 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5229773 -330.522983723 -330.522983723 Force two-norm initial, final = 0.0709928 0.000100447 Force max component initial, final = 0.0476491 6.20637e-05 Final line search alpha, max atom move = 1 6.20637e-05 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21256 | 0.21256 | 0.21256 | 0.0 | 87.18 Neigh | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.27 Comm | 0.0034447 | 0.0034447 | 0.0034447 | 0.0 | 1.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.06 Other | | 0.02701 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 99595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99595 -330.52468 -330.52468 -4.7456691 38.281566 -38.406747 -14.111826 -330.52468 0 99600 -330.52468 -330.52468 -0.48515279 8.27216 -16.572878 6.8452601 -330.52468 0 99700 -330.52468 -330.52468 -0.075563562 -0.26666439 -0.22256299 0.26253669 -330.52468 0 99800 -330.52468 -330.52468 -0.28495744 -0.41105587 0.043359117 -0.48717558 -330.52468 0 99900 -330.52468 -330.52468 -0.043642459 -0.021151615 -0.15962987 0.049854109 -330.52468 0 100000 -330.52468 -330.52468 0.00037278733 -0.0032396727 0.0024068535 0.0019511812 -330.52468 0 100100 -330.52468 -330.52468 -6.9419596e-07 -1.5993395e-06 2.3412203e-07 -7.1737044e-07 -330.52468 0 100200 -330.52468 -330.52468 -4.4558859e-08 -4.2109291e-07 -2.4364424e-07 5.3106058e-07 -330.52468 0 100300 -330.52468 -330.52468 -1.2681231e-08 5.3785123e-09 -2.8612267e-08 -1.4809938e-08 -330.52468 0 100378 -330.52468 -330.52468 -5.0364185e-09 -5.1057556e-09 -4.1995714e-09 -5.8039284e-09 -330.52468 0 Loop time of 1.21369 on 1 procs for 783 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524677645 -330.524682865 -330.524682865 Force two-norm initial, final = 0.0695544 1.13446e-11 Force max component initial, final = 0.0475353 7.18346e-12 Final line search alpha, max atom move = 1 7.18346e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 87.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029428 | 0.029428 | 0.029428 | 0.0 | 2.42 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1162 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100378 -330.5259 -330.5259 -3.4327701 38.187129 -38.347395 -10.138045 -330.5259 0 100400 -330.5259 -330.5259 0.20238202 0.79724511 -0.32886818 0.13876912 -330.5259 0 100500 -330.5259 -330.5259 0.057886814 0.35525409 -0.078878864 -0.10271478 -330.5259 0 100600 -330.5259 -330.5259 0.1733551 0.42522817 0.081130416 0.013706705 -330.5259 0 100700 -330.5259 -330.5259 0.0054358076 -0.043682051 0.060368766 -0.00037929248 -330.5259 0 100800 -330.5259 -330.5259 0.00026487008 0.001668107 0.0029952721 -0.0038687689 -330.5259 0 100900 -330.5259 -330.5259 -0.00028535375 -4.7149724e-05 -0.00073033069 -7.8580853e-05 -330.5259 0 101000 -330.5259 -330.5259 3.855471e-07 -4.6141164e-07 2.7567773e-07 1.3423752e-06 -330.5259 0 101077 -330.5259 -330.5259 2.0409106e-09 1.0107704e-08 2.6160484e-09 -6.6010208e-09 -330.5259 0 Loop time of 0.836544 on 1 procs for 699 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5258982 -330.525902426 -330.525902426 Force two-norm initial, final = 0.0682777 2.32699e-11 Force max component initial, final = 0.0474616 1.25093e-11 Final line search alpha, max atom move = 1 1.25093e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76396 | 0.76396 | 0.76396 | 0.0 | 91.32 Neigh | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.12 Comm | 0.015999 | 0.015999 | 0.015999 | 0.0 | 1.91 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.0548 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 101077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101077 -330.52661 -330.52661 -2.0155792 38.067463 -38.169202 -5.9449986 -330.52661 0 101100 -330.52662 -330.52662 -1.1447018 -0.70188813 -1.6717864 -1.0604309 -330.52662 0 101200 -330.52662 -330.52662 0.082384481 -0.034598099 -0.16635266 0.4481042 -330.52662 0 101300 -330.52662 -330.52662 0.36857511 0.36783794 0.23667628 0.50121112 -330.52662 0 101400 -330.52662 -330.52662 0.036434755 0.02037418 0.043410047 0.045520038 -330.52662 0 101500 -330.52662 -330.52662 4.2525323e-05 0.00025232681 0.00014131373 -0.00026606457 -330.52662 0 101527 -330.52662 -330.52662 -0.00023241244 -0.0002328704 -0.00024645388 -0.00021791304 -330.52662 0 Loop time of 0.635414 on 1 procs for 450 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526614152 -330.526617698 -330.526617698 Force two-norm initial, final = 0.0672057 6.05649e-07 Force max component initial, final = 0.0472409 3.05044e-07 Final line search alpha, max atom move = 1 3.05044e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55773 | 0.55773 | 0.55773 | 0.0 | 87.77 Neigh | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.20 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 1.59 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.07 Other | | 0.06577 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 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 : 101527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101527 -330.5268 -330.5268 -0.53488124 37.875704 -37.922801 -1.5575469 -330.5268 0 101600 -330.52681 -330.52681 0.0027341587 0.16149016 -0.021210393 -0.13207729 -330.52681 0 101700 -330.52681 -330.52681 0.010703321 0.0089214904 0.011999779 0.011188695 -330.52681 0 101730 -330.52681 -330.52681 0.059733451 0.053194074 0.078032204 0.047974076 -330.52681 0 Loop time of 0.157665 on 1 procs for 203 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 = -330.526802074 -330.526805297 -330.526805297 Force two-norm initial, final = 0.0664231 0.000131607 Force max component initial, final = 0.0469358 9.65829e-05 Final line search alpha, max atom move = 1 9.65829e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1373 | 0.1373 | 0.1373 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045009 | 0.0045009 | 0.0045009 | 0.0 | 2.85 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.12 Other | | 0.01564 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:44 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7201 -525.29345 -525.29345 11255.747 -329.13984 0 100 -330.08692 -330.08692 76.226122 92.112944 93.930035 42.635388 -330.08692 0 200 -330.09463 -330.09463 125.15596 25.466757 63.123847 286.87728 -330.09463 0 300 -330.09725 -330.09725 -23.133376 1.9276958 -41.764425 -29.563398 -330.09725 0 400 -330.09767 -330.09767 -3.1041669 -1.5706099 2.2415613 -9.983452 -330.09767 0 500 -330.40913 -330.40913 170.4282 260.53797 72.463659 178.28296 -330.40913 0 600 -330.49784 -330.49784 -56.394143 -73.195194 -52.139686 -43.847549 -330.49784 0 700 -330.52984 -330.52984 527.48712 868.10534 408.70867 305.64736 -330.52984 0 800 -330.54594 -330.54594 358.61676 281.33025 -231.88231 1026.4023 -330.54594 0 900 -330.55346 -330.55346 -9.701777 -1.1881107 -6.6716025 -21.245618 -330.55346 0 1000 -330.556 -330.556 -29.059487 -59.330569 40.102145 -67.950036 -330.556 0 1100 -330.56005 -330.56005 -15.621009 -15.306292 -4.1279488 -27.428787 -330.56005 0 1200 -330.56601 -330.56601 -21.846682 -2.7583282 -50.197548 -12.584171 -330.56601 0 1300 -330.56609 -330.56609 -3.28222 -2.7973018 -1.0992531 -5.9501053 -330.56609 0 1400 -330.56612 -330.56612 1.9798318 5.1294203 -3.9006649 4.71074 -330.56612 0 1500 -330.56617 -330.56617 -2.9680288 -1.5300856 -8.1626591 0.78865827 -330.56617 0 1600 -330.56619 -330.56619 -0.3723591 -0.58169841 -3.7695748 3.2341959 -330.56619 0 1700 -330.5662 -330.5662 0.053547996 0.019041987 0.29647537 -0.15487337 -330.5662 0 1800 -330.5662 -330.5662 0.15472431 0.18492955 0.067297977 0.2119454 -330.5662 0 1900 -330.5662 -330.5662 0.46530624 0.31623132 0.62468583 0.45500158 -330.5662 0 2000 -330.5662 -330.5662 0.012975042 0.009053513 0.017099751 0.012771861 -330.5662 0 2100 -330.5662 -330.5662 0.0043803492 -0.0068173814 -0.0059409179 0.025899347 -330.5662 0 2200 -330.5662 -330.5662 -0.0080874669 0.017458001 0.0038676632 -0.045588065 -330.5662 0 2300 -330.5662 -330.5662 -0.0013885789 -0.00039282314 -0.0017438614 -0.0020290521 -330.5662 0 2400 -330.5662 -330.5662 -2.4883873e-05 -3.8932552e-05 -1.4848041e-05 -2.0871027e-05 -330.5662 0 2409 -330.5662 -330.5662 0.00042185372 0.00094796376 2.5066656e-05 0.00029253075 -330.5662 0 Loop time of 4.16394 on 1 procs for 2409 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 1.23771e-06 Force max component initial, final = 13.939 1.1766e-06 Final line search alpha, max atom move = 1 1.1766e-06 Iterations, force evaluations = 2409 4813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.704 | 2.704 | 2.704 | 0.0 | 64.94 Neigh | 0.8743 | 0.8743 | 0.8743 | 0.0 | 21.00 Comm | 0.18485 | 0.18485 | 0.18485 | 0.0 | 4.44 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4003 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1103 Dangerous builds = 704 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409 -329.0025 -329.0025 3663.9543 1425.7861 -2429.9106 11995.987 -329.0025 0 2500 -330.30697 -330.30697 -332.54379 -1836.1012 294.59904 543.87083 -330.30697 0 2600 -330.42514 -330.42514 -52.134356 225.87329 -150.84523 -231.43113 -330.42514 0 2700 -330.54149 -330.54149 55.391375 -125.21485 105.10274 186.28624 -330.54149 0 2800 -330.55165 -330.55165 99.096474 54.999448 47.204189 195.08579 -330.55165 0 2900 -330.5574 -330.5574 -149.19978 -29.69175 -98.519899 -319.38769 -330.5574 0 3000 -330.55855 -330.55855 1.5927959 7.2393269 3.8011743 -6.2621134 -330.55855 0 3100 -330.55943 -330.55943 -14.278872 -0.27660079 -10.17532 -32.384697 -330.55943 0 3200 -330.55959 -330.55959 -8.7418195 -18.123511 -6.282395 -1.8195524 -330.55959 0 3300 -330.55976 -330.55976 1.9164066 2.6158406 1.059704 2.0736752 -330.55976 0 3400 -330.55981 -330.55981 2.423653 10.536419 -3.7260836 0.46062351 -330.55981 0 3500 -330.55985 -330.55985 -1.419714 -3.1435019 3.5781947 -4.6938347 -330.55985 0 3600 -330.55989 -330.55989 0.45330504 0.92399145 1.699456 -1.2635323 -330.55989 0 3700 -330.5599 -330.5599 3.6324429 4.7936006 4.6880584 1.4156698 -330.5599 0 3800 -330.5599 -330.5599 -0.66431292 -1.5940635 -0.046132375 -0.35274287 -330.5599 0 3900 -330.55991 -330.55991 -0.19450275 -0.275969 -0.32297926 0.015440002 -330.55991 0 4000 -330.55991 -330.55991 -0.0026953282 0.15546276 -0.31918859 0.15563985 -330.55991 0 4100 -330.55991 -330.55991 0.071906805 0.10621575 0.019876003 0.089628661 -330.55991 0 4200 -330.55991 -330.55991 -0.056936417 -0.078815102 0.11817444 -0.21016858 -330.55991 0 4300 -330.55991 -330.55991 -0.015504576 0.045339746 -0.015930587 -0.075922886 -330.55991 0 4400 -330.55991 -330.55991 0.0071479509 0.0087273818 0.015239125 -0.0025226545 -330.55991 0 4500 -330.55991 -330.55991 0.033834703 0.02577746 0.040973051 0.034753598 -330.55991 0 4600 -330.55991 -330.55991 -6.2963787e-05 -0.00035183659 0.001649724 -0.0014867788 -330.55991 0 4700 -330.55991 -330.55991 -0.00041623073 -0.00034969629 -0.00062014145 -0.00027885446 -330.55991 0 4800 -330.55991 -330.55991 -1.4913461e-07 4.9634618e-06 -4.9838641e-06 -4.2700155e-07 -330.55991 0 4900 -330.55991 -330.55991 -2.4676096e-08 5.123637e-08 7.1140212e-08 -1.9640487e-07 -330.55991 0 4919 -330.55991 -330.55991 -5.4657929e-08 -7.2366621e-08 -1.3872777e-07 4.7120604e-08 -330.55991 0 Loop time of 3.03178 on 1 procs for 2510 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.002500791 -330.559906996 -330.559906996 Force two-norm initial, final = 16.4344 1.07801e-09 Force max component initial, final = 14.8528 2.19361e-10 Final line search alpha, max atom move = 1 2.19361e-10 Iterations, force evaluations = 2510 5017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2572 | 2.2572 | 2.2572 | 0.0 | 74.45 Neigh | 0.41105 | 0.41105 | 0.41105 | 0.0 | 13.56 Comm | 0.10627 | 0.10627 | 0.10627 | 0.0 | 3.51 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2567 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 633 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4919 -330.32804 -330.32804 649.20499 -1178.0805 1401.9212 1723.7743 -330.32804 0 5000 -330.35466 -330.35466 -2.9857031 6.1951493 -16.013568 0.86130956 -330.35466 0 5100 -330.35477 -330.35477 0.10622836 -0.050249708 0.65943456 -0.29049978 -330.35477 0 5200 -330.35477 -330.35477 0.014560659 -0.37396415 -0.057885374 0.4755315 -330.35477 0 5300 -330.35477 -330.35477 0.096640449 0.0727358 0.10323974 0.11394581 -330.35477 0 5400 -330.35477 -330.35477 -6.7808632e-05 -0.0027938747 0.002720187 -0.00012973819 -330.35477 0 5401 -330.35477 -330.35477 0.00015505436 0.00036540831 -0.00025190617 0.00035166095 -330.35477 0 Loop time of 0.488806 on 1 procs for 482 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 = -330.328036846 -330.354773407 -330.354773407 Force two-norm initial, final = 3.19486 1.79412e-06 Force max component initial, final = 2.13433 5.47887e-07 Final line search alpha, max atom move = 1 5.47887e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41633 | 0.41633 | 0.41633 | 0.0 | 85.17 Neigh | 0.025697 | 0.025697 | 0.025697 | 0.0 | 5.26 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 2.46 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.10 Other | | 0.03416 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5401 -330.35469 -330.35469 -2.7994054 -1.3550727 -2.0443698 -4.9987738 -330.35469 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5401 -330.35469 -330.35469 -2.7994054 -1.3550727 -2.0443698 -4.9987738 -330.35469 0 5500 -330.35469 -330.35469 0.033577042 0.054162587 0.02954337 0.017025168 -330.35469 0 5600 -330.35469 -330.35469 0.0066996399 -0.0090976413 -0.0011744741 0.030371035 -330.35469 0 5700 -330.35469 -330.35469 -0.00036715659 -0.00072606588 8.5776867e-05 -0.00046118076 -330.35469 0 5800 -330.35469 -330.35469 -2.072653e-05 -3.5986128e-05 3.1344426e-05 -5.7537888e-05 -330.35469 0 5900 -330.35469 -330.35469 -1.5743248e-09 -5.9372315e-10 4.5641494e-10 -4.5856663e-09 -330.35469 0 5906 -330.35469 -330.35469 -9.849272e-09 -1.2956426e-08 -9.8900678e-09 -6.7013225e-09 -330.35469 0 Loop time of 0.784155 on 1 procs for 505 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354685626 -330.354685819 -330.354685819 Force two-norm initial, final = 0.00702321 2.69824e-11 Force max component initial, final = 0.00619184 1.60487e-11 Final line search alpha, max atom move = 1 1.60487e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70402 | 0.70402 | 0.70402 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 3.38 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.06 Other | | 0.05305 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5906 -330.35468 -330.35468 -3.2502802 -1.6419771 -2.3954566 -5.7134069 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5906 -330.35468 -330.35468 -3.2502802 -1.6419771 -2.3954566 -5.7134069 -330.35468 0 6000 -330.35468 -330.35468 -0.075533959 -0.15494019 0.007124729 -0.07878642 -330.35468 0 6100 -330.35468 -330.35468 0.031463002 0.0085402112 0.080954062 0.0048947315 -330.35468 0 6200 -330.35468 -330.35468 0.094868257 0.098840165 0.083256915 0.10250769 -330.35468 0 6268 -330.35468 -330.35468 -0.0042105755 -0.0016098982 -0.011986108 0.00096427978 -330.35468 0 Loop time of 0.605764 on 1 procs for 362 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354675417 -330.354675665 -330.354675665 Force two-norm initial, final = 0.00808271 1.53608e-05 Force max component initial, final = 0.00707701 1.48467e-05 Final line search alpha, max atom move = 1 1.48467e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51811 | 0.51811 | 0.51811 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041663 | 0.041663 | 0.041663 | 0.0 | 6.88 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.07 Other | | 0.04552 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6268 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6268 -330.35474 -330.35474 -3.7013405 -1.9195458 -2.7578803 -6.4265954 -330.35474 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6268 -330.35474 -330.35474 -3.7013405 -1.9195458 -2.7578803 -6.4265954 -330.35474 0 6300 -330.35474 -330.35474 0.43687754 0.041533821 0.93050661 0.33859219 -330.35474 0 6400 -330.35474 -330.35474 -0.028030173 0.023432086 -0.042459448 -0.065063157 -330.35474 0 6500 -330.35474 -330.35474 0.0015889241 -0.0011907058 0.0072593482 -0.0013018701 -330.35474 0 6600 -330.35474 -330.35474 3.5252162e-05 -5.3728739e-05 -8.4446878e-05 0.0002439321 -330.35474 0 6700 -330.35474 -330.35474 -4.4808175e-07 -3.3151836e-07 -5.5664597e-07 -4.5608092e-07 -330.35474 0 6720 -330.35474 -330.35474 1.4175217e-07 1.7926714e-07 2.1316383e-07 3.2825537e-08 -330.35474 0 Loop time of 0.511921 on 1 procs for 452 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 = -330.354742579 -330.354742893 -330.354742893 Force two-norm initial, final = 0.00914734 3.49188e-10 Force max component initial, final = 0.00796039 2.64037e-10 Final line search alpha, max atom move = 1 2.64037e-10 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45859 | 0.45859 | 0.45859 | 0.0 | 89.58 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.20 Comm | 0.011497 | 0.011497 | 0.011497 | 0.0 | 2.25 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.10 Other | | 0.0402 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6720 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -330.3547 -330.3547 1.9053181 0.99135099 1.4182165 3.3063869 -330.3547 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6720 -330.3547 -330.3547 1.9053181 0.99135099 1.4182165 3.3063869 -330.3547 0 6800 -330.3547 -330.3547 -0.00072237089 -0.011201842 -0.0041252071 0.013159936 -330.3547 0 6900 -330.3547 -330.3547 -0.00057920222 0.00066449981 -7.3789891e-05 -0.0023283166 -330.3547 0 6971 -330.3547 -330.3547 5.7012155e-06 3.0789963e-05 -3.1619966e-05 1.793365e-05 -330.3547 0 Loop time of 0.436242 on 1 procs for 251 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354699527 -330.35469961 -330.35469961 Force two-norm initial, final = 0.00470777 7.22543e-08 Force max component initial, final = 0.00409549 3.91664e-08 Final line search alpha, max atom move = 1 3.91664e-08 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4064 | 0.4064 | 0.4064 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065267 | 0.0065267 | 0.0065267 | 0.0 | 1.50 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.01 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.07 Other | | 0.02294 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6971 -330.35468 -330.35468 1.7947008 0.925197 1.3304739 3.1284316 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6971 -330.35468 -330.35468 1.7947008 0.925197 1.3304739 3.1284316 -330.35468 0 7000 -330.35468 -330.35468 0.15185447 0.23570446 0.15047988 0.069379073 -330.35468 0 7100 -330.35468 -330.35468 -1.5632295e-05 0.00010545907 -2.9377661e-05 -0.00012297829 -330.35468 0 7200 -330.35468 -330.35468 2.1194832e-07 -1.3815479e-06 -1.4834128e-06 3.5008057e-06 -330.35468 0 7300 -330.35468 -330.35468 1.3746199e-07 1.5067112e-07 1.2036772e-07 1.4134715e-07 -330.35468 0 7400 -330.35468 -330.35468 3.5155359e-09 -1.9202372e-09 1.885033e-08 -6.3834853e-09 -330.35468 0 7422 -330.35468 -330.35468 -3.8787858e-09 -9.4413294e-09 -2.4239337e-09 2.2890563e-10 -330.35468 0 Loop time of 0.497812 on 1 procs for 451 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35467559 -330.354675665 -330.354675665 Force two-norm initial, final = 0.00444395 1.41549e-11 Force max component initial, final = 0.00387507 1.16946e-11 Final line search alpha, max atom move = 1 1.16946e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44208 | 0.44208 | 0.44208 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012147 | 0.012147 | 0.012147 | 0.0 | 2.44 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.11 Other | | 0.04293 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7422 -330.35467 -330.35467 1.6827475 0.85611729 1.242809 2.9493162 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7422 -330.35467 -330.35467 1.6827475 0.85611729 1.242809 2.9493162 -330.35467 0 7500 -330.35467 -330.35467 -0.0025226782 -0.0023051817 0.0043432584 -0.0096061112 -330.35467 0 7568 -330.35467 -330.35467 -0.00028287524 -0.0013713316 -0.0011257878 0.0016484938 -330.35467 0 Loop time of 0.26863 on 1 procs for 146 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670999 -330.354671065 -330.354671065 Force two-norm initial, final = 0.0041783 3.06639e-06 Force max component initial, final = 0.00365321 2.04193e-06 Final line search alpha, max atom move = 1 2.04193e-06 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23408 | 0.23408 | 0.23408 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003957 | 0.003957 | 0.003957 | 0.0 | 1.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06 Other | | 0.0304 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7568 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -330.35469 -330.35469 1.5694409 0.78339343 1.1536856 2.7712437 -330.35469 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7568 -330.35469 -330.35469 1.5694409 0.78339343 1.1536856 2.7712437 -330.35469 0 7600 -330.35469 -330.35469 0.01205071 -0.010586318 0.0051903129 0.041548137 -330.35469 0 7700 -330.35469 -330.35469 0.0067790673 0.010242493 -0.028928992 0.039023701 -330.35469 0 7800 -330.35469 -330.35469 2.3899351e-05 -3.7391425e-06 -6.6408265e-05 0.00014184546 -330.35469 0 7900 -330.35469 -330.35469 1.205607e-05 -2.038179e-05 1.5359155e-05 4.1190844e-05 -330.35469 0 7939 -330.35469 -330.35469 -1.9183654e-07 -2.0432776e-07 -2.2527399e-07 -1.4590787e-07 -330.35469 0 Loop time of 0.326757 on 1 procs for 371 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354685761 -330.354685819 -330.354685819 Force two-norm initial, final = 0.00391248 9.42065e-10 Force max component initial, final = 0.00343264 2.7904e-10 Final line search alpha, max atom move = 1 2.7904e-10 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28388 | 0.28388 | 0.28388 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095565 | 0.0095565 | 0.0095565 | 0.0 | 2.92 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.14 Other | | 0.03277 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7939 -330.35468 -330.35468 -0.77022032 -0.38317051 -0.56608817 -1.3614023 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7939 -330.35468 -330.35468 -0.77022032 -0.38317051 -0.56608817 -1.3614023 -330.35468 0 8000 -330.35468 -330.35468 0.067672525 0.12726173 0.12516974 -0.049413904 -330.35468 0 8100 -330.35468 -330.35468 0.00023152923 -0.0025059518 0.0026892074 0.00051133211 -330.35468 0 8200 -330.35468 -330.35468 5.2642143e-06 -1.887131e-05 1.3514002e-05 2.1149951e-05 -330.35468 0 8300 -330.35468 -330.35468 2.4035e-06 1.8898167e-06 2.9540138e-06 2.3666694e-06 -330.35468 0 8348 -330.35468 -330.35468 -1.9352705e-08 -4.2029896e-08 -8.0895913e-08 6.4867692e-08 -330.35468 0 Loop time of 0.706259 on 1 procs for 409 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354676009 -330.354676023 -330.354676023 Force two-norm initial, final = 0.00192119 1.81066e-10 Force max component initial, final = 0.00168632 1.00203e-10 Final line search alpha, max atom move = 1 1.00203e-10 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62614 | 0.62614 | 0.62614 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010608 | 0.010608 | 0.010608 | 0.0 | 1.50 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.07 Other | | 0.06895 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8348 -330.35467 -330.35467 -0.79899152 -0.40184333 -0.58821799 -1.4069132 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8348 -330.35467 -330.35467 -0.79899152 -0.40184333 -0.58821799 -1.4069132 -330.35467 0 8400 -330.35467 -330.35467 -0.014957899 0.095019937 0.019013092 -0.15890673 -330.35467 0 8500 -330.35467 -330.35467 -0.0038383457 -0.01770277 0.0079923227 -0.0018045898 -330.35467 0 8513 -330.35467 -330.35467 0.0016924661 0.0031052076 -0.015550372 0.017522563 -330.35467 0 Loop time of 0.174992 on 1 procs for 165 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35467105 -330.354671065 -330.354671065 Force two-norm initial, final = 0.00198879 2.97623e-05 Force max component initial, final = 0.0017427 2.17046e-05 Final line search alpha, max atom move = 1 2.17046e-05 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15528 | 0.15528 | 0.15528 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004257 | 0.004257 | 0.004257 | 0.0 | 2.43 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.11 Other | | 0.01523 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8513 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8513 -330.35467 -330.35467 -0.8258994 -0.41713552 -0.62578138 -1.4347813 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8513 -330.35467 -330.35467 -0.8258994 -0.41713552 -0.62578138 -1.4347813 -330.35467 0 8600 -330.35467 -330.35467 0.0046106104 0.0083173083 0.0034472499 0.0020672731 -330.35467 0 8603 -330.35467 -330.35467 -0.0034350196 -0.024199259 0.035242076 -0.021347876 -330.35467 0 Loop time of 0.0848761 on 1 procs for 90 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 = -330.35467093 -330.354670946 -330.354670946 Force two-norm initial, final = 0.0020433 5.95554e-05 Force max component initial, final = 0.00177721 4.36531e-05 Final line search alpha, max atom move = 1 4.36531e-05 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073768 | 0.073768 | 0.073768 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024793 | 0.0024793 | 0.0024793 | 0.0 | 2.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.03 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.13 Other | | 0.008501 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -330.35468 -330.35468 -0.85802584 -0.46039671 -0.59676202 -1.5169188 -330.35468 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -330.35468 -330.35468 -0.85802584 -0.46039671 -0.59676202 -1.5169188 -330.35468 0 8700 -330.35468 -330.35468 -8.0754684e-05 0.0098120456 -0.015557129 0.0055028189 -330.35468 0 8759 -330.35468 -330.35468 -0.0081048572 -0.0012806543 0.003189875 -0.026223792 -330.35468 0 Loop time of 0.141231 on 1 procs for 156 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 = -330.354675647 -330.354675665 -330.354675665 Force two-norm initial, final = 0.00213552 3.28697e-05 Force max component initial, final = 0.00187895 3.24825e-05 Final line search alpha, max atom move = 1 3.24825e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12231 | 0.12231 | 0.12231 | 0.0 | 86.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040309 | 0.0040309 | 0.0040309 | 0.0 | 2.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.12 Other | | 0.0147 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8759 -330.35467 -330.35467 0.42271995 0.21888119 0.32199239 0.72728628 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8759 -330.35467 -330.35467 0.42271995 0.21888119 0.32199239 0.72728628 -330.35467 0 8800 -330.35467 -330.35467 -0.062385719 -0.10521917 -0.07235573 -0.009582261 -330.35467 0 8824 -330.35467 -330.35467 -0.011111699 -0.014853774 -0.011005327 -0.0074759955 -330.35467 0 Loop time of 0.061259 on 1 procs for 65 steps with 116 atoms 104.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354672696 -330.354672701 -330.354672701 Force two-norm initial, final = 0.00104151 2.49041e-05 Force max component initial, final = 0.000900863 1.83988e-05 Final line search alpha, max atom move = 1 1.83988e-05 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053202 | 0.053202 | 0.053202 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 2.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.04 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.12 Other | | 0.006178 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8824 -330.35467 -330.35467 0.41281408 0.20111419 0.30234732 0.73498072 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8824 -330.35467 -330.35467 0.41281408 0.20111419 0.30234732 0.73498072 -330.35467 0 8900 -330.35467 -330.35467 0.01239197 0.036907579 -0.013011477 0.013279809 -330.35467 0 9000 -330.35467 -330.35467 0.00063818184 0.00063102862 0.00041744517 0.00086607173 -330.35467 0 9100 -330.35467 -330.35467 3.9571868e-06 5.1499736e-06 2.8619583e-06 3.8596286e-06 -330.35467 0 9200 -330.35467 -330.35467 -2.8146571e-07 -1.4388841e-07 -1.1217788e-07 -5.8833085e-07 -330.35467 0 9283 -330.35467 -330.35467 -3.9326444e-08 -2.8288656e-08 -4.4862996e-08 -4.4827679e-08 -330.35467 0 Loop time of 0.741438 on 1 procs for 459 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670942 -330.354670946 -330.354670946 Force two-norm initial, final = 0.00103476 8.61071e-11 Force max component initial, final = 0.000910394 5.55702e-11 Final line search alpha, max atom move = 1 5.55702e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64498 | 0.64498 | 0.64498 | 0.0 | 86.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024485 | 0.024485 | 0.024485 | 0.0 | 3.30 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.07132 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9283 -330.35467 -330.35467 0.41725006 0.21209353 0.30791535 0.73174129 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9283 -330.35467 -330.35467 0.41725006 0.21209353 0.30791535 0.73174129 -330.35467 0 9300 -330.35467 -330.35467 -0.0013638632 0.0024313729 -0.00039225034 -0.0061307122 -330.35467 0 9349 -330.35467 -330.35467 0.0097701429 0.013446199 0.021461985 -0.0055977549 -330.35467 0 Loop time of 0.117459 on 1 procs for 66 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670397 -330.354670401 -330.354670401 Force two-norm initial, final = 0.00103633 3.22602e-05 Force max component initial, final = 0.000906382 2.65842e-05 Final line search alpha, max atom move = 1 2.65842e-05 Iterations, force evaluations = 66 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10941 | 0.10941 | 0.10941 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 1.53 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.06 Other | | 0.006176 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9349 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9349 -330.35467 -330.35467 0.42024463 0.22151004 0.32391621 0.71530763 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9349 -330.35467 -330.35467 0.42024463 0.22151004 0.32391621 0.71530763 -330.35467 0 9400 -330.35467 -330.35467 -0.0010896669 -0.0053375257 -0.0025276658 0.0045961909 -330.35467 0 9500 -330.35467 -330.35467 -7.9556008e-06 -1.0166642e-05 -0.00012810219 0.00011440203 -330.35467 0 9600 -330.35467 -330.35467 -2.3814334e-06 -4.7993735e-06 7.648614e-07 -3.1097882e-06 -330.35467 0 9644 -330.35467 -330.35467 -3.8217259e-09 -5.0489065e-08 5.0115922e-09 3.4012295e-08 -330.35467 0 Loop time of 0.558467 on 1 procs for 295 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354671061 -330.354671065 -330.354671065 Force two-norm initial, final = 0.00102876 8.76746e-11 Force max component initial, final = 0.000886027 6.25391e-11 Final line search alpha, max atom move = 1 6.25391e-11 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52194 | 0.52194 | 0.52194 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079751 | 0.0079751 | 0.0079751 | 0.0 | 1.43 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.07 Other | | 0.0281 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9644 -330.35467 -330.35467 -0.20434736 -0.10349709 -0.15052604 -0.35901896 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9644 -330.35467 -330.35467 -0.20434736 -0.10349709 -0.15052604 -0.35901896 -330.35467 0 9700 -330.35467 -330.35467 -0.0056803315 -0.0022183441 -0.0088424178 -0.0059802328 -330.35467 0 9772 -330.35467 -330.35467 -5.7187857e-05 -3.2656981e-05 -7.9682203e-05 -5.9224386e-05 -330.35467 0 Loop time of 0.185178 on 1 procs for 128 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670581 -330.354670582 -330.354670582 Force two-norm initial, final = 0.000508009 5.31375e-07 Force max component initial, final = 0.000444704 1.33298e-07 Final line search alpha, max atom move = 1 1.33298e-07 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16984 | 0.16984 | 0.16984 | 0.0 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034115 | 0.0034115 | 0.0034115 | 0.0 | 1.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.09 Other | | 0.01175 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9772 -330.35467 -330.35467 -0.20615214 -0.10462161 -0.15197308 -0.36186172 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9772 -330.35467 -330.35467 -0.20615214 -0.10462161 -0.15197308 -0.36186172 -330.35467 0 9800 -330.35467 -330.35467 -0.027171106 -0.015008161 -0.026172959 -0.040332197 -330.35467 0 9900 -330.35467 -330.35467 -3.210298e-05 -7.8649993e-05 9.6120361e-05 -0.00011377931 -330.35467 0 10000 -330.35467 -330.35467 -2.3150981e-05 -2.7877433e-05 -2.5513715e-05 -1.6061795e-05 -330.35467 0 10100 -330.35467 -330.35467 -6.6208408e-08 2.066207e-07 -8.0078259e-07 3.9553667e-07 -330.35467 0 10175 -330.35467 -330.35467 6.7501421e-09 -4.2130449e-08 4.7141774e-09 5.7666698e-08 -330.35467 0 Loop time of 0.443084 on 1 procs for 403 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 = -330.3546704 -330.354670401 -330.354670401 Force two-norm initial, final = 0.000512246 1.12746e-10 Force max component initial, final = 0.000448226 7.14297e-11 Final line search alpha, max atom move = 1 7.14297e-11 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36609 | 0.36609 | 0.36609 | 0.0 | 82.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 5.97 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.11 Other | | 0.04998 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10175 -330.35467 -330.35467 -0.20778892 -0.10559596 -0.15325981 -0.364511 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10175 -330.35467 -330.35467 -0.20778892 -0.10559596 -0.15325981 -0.364511 -330.35467 0 10200 -330.35467 -330.35467 0.073132128 0.061487928 0.075316814 0.082591641 -330.35467 0 10300 -330.35467 -330.35467 1.7651607e-05 -1.0406125e-05 -2.6486358e-05 8.9847303e-05 -330.35467 0 10342 -330.35467 -330.35467 7.5973034e-05 2.9281159e-05 1.3588411e-05 0.00018504953 -330.35467 0 Loop time of 0.299867 on 1 procs for 167 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670521 -330.354670522 -330.354670522 Force two-norm initial, final = 0.000516156 2.41598e-07 Force max component initial, final = 0.000451507 2.29214e-07 Final line search alpha, max atom move = 1 2.29214e-07 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26402 | 0.26402 | 0.26402 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045137 | 0.0045137 | 0.0045137 | 0.0 | 1.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.07 Other | | 0.03109 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10342 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10342 -330.35467 -330.35467 0.1041806 0.052941418 0.076818864 0.18278152 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10342 -330.35467 -330.35467 0.1041806 0.052941418 0.076818864 0.18278152 -330.35467 0 10400 -330.35467 -330.35467 -8.270523e-05 -0.0028892693 0.0017532991 0.00088785444 -330.35467 0 10401 -330.35467 -330.35467 -0.00014837762 3.9724973e-05 1.3882847e-05 -0.00049874069 -330.35467 0 Loop time of 0.116175 on 1 procs for 59 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670424 -330.354670424 -330.354670424 Force two-norm initial, final = 0.000258798 1.12616e-06 Force max component initial, final = 0.000226405 6.17773e-07 Final line search alpha, max atom move = 1 6.17773e-07 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10939 | 0.10939 | 0.10939 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 1.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.06 Other | | 0.005157 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10401 -330.35467 -330.35467 0.10354461 0.0527187 0.076477225 0.18143789 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10401 -330.35467 -330.35467 0.10354461 0.0527187 0.076477225 0.18143789 -330.35467 0 10500 -330.35467 -330.35467 8.8949938e-05 0.00023958006 0.00033973022 -0.00031246046 -330.35467 0 10600 -330.35467 -330.35467 2.9309981e-06 2.9695644e-06 2.921004e-06 2.902426e-06 -330.35467 0 10689 -330.35467 -330.35467 -4.9673727e-09 -1.0645236e-08 -7.9910106e-09 3.7341284e-09 -330.35467 0 Loop time of 0.526333 on 1 procs for 288 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 = -330.354670401 -330.354670401 -330.354670401 Force two-norm initial, final = 0.00025714 1.75104e-11 Force max component initial, final = 0.000224741 1.31859e-11 Final line search alpha, max atom move = 1 1.31859e-11 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4593 | 0.4593 | 0.4593 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077324 | 0.0077324 | 0.0077324 | 0.0 | 1.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.07 Other | | 0.05891 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10689 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10689 -330.35467 -330.35467 0.10326751 0.052424378 0.076121552 0.18125659 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10689 -330.35467 -330.35467 0.10326751 0.052424378 0.076121552 0.18125659 -330.35467 0 10700 -330.35467 -330.35467 9.6884765e-05 0.017379719 0.014222725 -0.031311789 -330.35467 0 10800 -330.35467 -330.35467 3.7012567e-06 2.6521265e-06 7.8490795e-06 6.0256401e-07 -330.35467 0 10900 -330.35467 -330.35467 8.8693621e-08 6.7147536e-08 1.4350134e-06 -1.2360801e-06 -330.35467 0 11000 -330.35467 -330.35467 1.5982454e-08 2.2131883e-08 1.0235505e-08 1.5579973e-08 -330.35467 0 11041 -330.35467 -330.35467 -2.5862067e-10 2.6150285e-10 -4.4789527e-10 -5.8946959e-10 -330.35467 0 Loop time of 0.548947 on 1 procs for 352 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670453 -330.354670454 -330.354670454 Force two-norm initial, final = 0.000256593 1.47288e-12 Force max component initial, final = 0.000224516 7.30155e-13 Final line search alpha, max atom move = 1 7.30155e-13 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47483 | 0.47483 | 0.47483 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 4.35 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.06 Other | | 0.04982 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041 -330.35467 -330.35467 -0.051578841 -0.026179856 -0.038017068 -0.090539598 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11041 -330.35467 -330.35467 -0.051578841 -0.026179856 -0.038017068 -0.090539598 -330.35467 0 11100 -330.35467 -330.35467 0.00033615922 0.0014558885 4.8554763e-05 -0.00049596558 -330.35467 0 11200 -330.35467 -330.35467 5.0814519e-07 1.926495e-07 1.8932863e-07 1.1424574e-06 -330.35467 0 11296 -330.35467 -330.35467 1.6957521e-09 -3.8354052e-10 4.9818366e-10 4.972613e-09 -330.35467 0 Loop time of 0.3788 on 1 procs for 255 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670418 -330.354670418 -330.354670418 Force two-norm initial, final = 0.000128166 6.95067e-12 Force max component initial, final = 0.000112148 6.1594e-12 Final line search alpha, max atom move = 1 6.1594e-12 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32728 | 0.32728 | 0.32728 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 5.65 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.06 Other | | 0.02985 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11296 -330.35467 -330.35467 -0.051686828 -0.026246155 -0.038102349 -0.09071198 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11296 -330.35467 -330.35467 -0.051686828 -0.026246155 -0.038102349 -0.09071198 -330.35467 0 11300 -330.35467 -330.35467 -0.037774004 -0.045349853 -0.027920799 -0.04005136 -330.35467 0 11400 -330.35467 -330.35467 -5.5284468e-07 -2.0285162e-05 7.2634046e-06 1.1363224e-05 -330.35467 0 11500 -330.35467 -330.35467 -4.9705396e-09 -4.067375e-09 -3.5337985e-09 -7.3104454e-09 -330.35467 0 11505 -330.35467 -330.35467 2.2447327e-08 2.7170609e-08 3.1098939e-08 9.0724346e-09 -330.35467 0 Loop time of 0.299816 on 1 procs for 209 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354670401 -330.354670401 -330.354670401 Force two-norm initial, final = 0.000128421 5.31386e-11 Force max component initial, final = 0.000112362 3.85212e-11 Final line search alpha, max atom move = 1 3.85212e-11 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26929 | 0.26929 | 0.26929 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041716 | 0.0041716 | 0.0041716 | 0.0 | 1.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.07 Other | | 0.02611 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11505 -330.35467 -330.35467 -0.051794256 -0.026311524 -0.038187623 -0.090883621 -330.35467 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11505 -330.35467 -330.35467 -0.051794256 -0.026311524 -0.038187623 -0.090883621 -330.35467 0 11600 -330.35467 -330.35467 5.2787492e-06 -2.9199462e-06 -2.4229979e-06 2.1179192e-05 -330.35467 0 11700 -330.35467 -330.35467 1.1485344e-07 7.7170909e-08 1.7559418e-07 9.1795232e-08 -330.35467 0 11709 -330.35467 -330.35467 5.0688852e-09 8.4208569e-09 -4.7263842e-09 1.1512183e-08 -330.35467 0 Loop time of 0.326847 on 1 procs for 204 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 = -330.354670403 -330.354670403 -330.354670403 Force two-norm initial, final = 0.000128676 1.96214e-11 Force max component initial, final = 0.000112574 1.42597e-11 Final line search alpha, max atom move = 1 1.42597e-11 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28472 | 0.28472 | 0.28472 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026111 | 0.026111 | 0.026111 | 0.0 | 7.99 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.06 Other | | 0.01577 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.09 4.09 4.09 Created orthogonal box = (0 0 0) to (5.00921 2.89207 136.959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67894 5.78413 7.08409 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 2 1 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.13984 -329.13984 3401.7201 -525.29345 -525.29345 11255.747 -329.13984 0 100 -330.08692 -330.08692 76.226122 92.112944 93.930035 42.635388 -330.08692 0 200 -330.09463 -330.09463 125.15596 25.466757 63.123847 286.87728 -330.09463 0 300 -330.09725 -330.09725 -23.133376 1.9276958 -41.764425 -29.563398 -330.09725 0 400 -330.09767 -330.09767 -3.1041669 -1.5706099 2.2415613 -9.983452 -330.09767 0 500 -330.40913 -330.40913 170.4282 260.53797 72.463659 178.28296 -330.40913 0 600 -330.49784 -330.49784 -56.394143 -73.195194 -52.139686 -43.847549 -330.49784 0 700 -330.52984 -330.52984 527.48712 868.10534 408.70867 305.64736 -330.52984 0 800 -330.54594 -330.54594 358.61676 281.33025 -231.88231 1026.4023 -330.54594 0 900 -330.55346 -330.55346 -9.701777 -1.1881107 -6.6716025 -21.245618 -330.55346 0 1000 -330.556 -330.556 -29.059487 -59.330569 40.102145 -67.950036 -330.556 0 1100 -330.56005 -330.56005 -15.621009 -15.306292 -4.1279488 -27.428787 -330.56005 0 1200 -330.56601 -330.56601 -21.846682 -2.7583282 -50.197548 -12.584171 -330.56601 0 1300 -330.56609 -330.56609 -3.28222 -2.7973018 -1.0992531 -5.9501053 -330.56609 0 1400 -330.56612 -330.56612 1.9798318 5.1294203 -3.9006649 4.71074 -330.56612 0 1500 -330.56617 -330.56617 -2.9680288 -1.5300856 -8.1626591 0.78865827 -330.56617 0 1600 -330.56619 -330.56619 -0.3723591 -0.58169841 -3.7695748 3.2341959 -330.56619 0 1700 -330.5662 -330.5662 0.053547996 0.019041987 0.29647537 -0.15487337 -330.5662 0 1800 -330.5662 -330.5662 0.15472431 0.18492955 0.067297977 0.2119454 -330.5662 0 1900 -330.5662 -330.5662 0.46530624 0.31623132 0.62468583 0.45500158 -330.5662 0 2000 -330.5662 -330.5662 0.012975042 0.009053513 0.017099751 0.012771861 -330.5662 0 2100 -330.5662 -330.5662 0.0043803492 -0.0068173814 -0.0059409179 0.025899347 -330.5662 0 2200 -330.5662 -330.5662 -0.0080874669 0.017458001 0.0038676632 -0.045588065 -330.5662 0 2300 -330.5662 -330.5662 -0.0013885789 -0.00039282314 -0.0017438614 -0.0020290521 -330.5662 0 2400 -330.5662 -330.5662 -2.4883873e-05 -3.8932552e-05 -1.4848041e-05 -2.0871027e-05 -330.5662 0 2409 -330.5662 -330.5662 0.00042185372 0.00094796376 2.5066656e-05 0.00029253075 -330.5662 0 Loop time of 3.17254 on 1 procs for 2409 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.139841529 -330.566199692 -330.566199692 Force two-norm initial, final = 15.1216 1.23771e-06 Force max component initial, final = 13.939 1.1766e-06 Final line search alpha, max atom move = 1 1.1766e-06 Iterations, force evaluations = 2409 4813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2581 | 2.2581 | 2.2581 | 0.0 | 71.18 Neigh | 0.5675 | 0.5675 | 0.5675 | 0.0 | 17.89 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 3.95 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2213 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1103 Dangerous builds = 704 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409 -329.0025 -329.0025 3663.9543 1425.7861 -2429.9106 11995.987 -329.0025 0 2500 -330.30697 -330.30697 -332.54379 -1836.1012 294.59904 543.87083 -330.30697 0 2600 -330.42514 -330.42514 -52.134356 225.87329 -150.84523 -231.43113 -330.42514 0 2700 -330.54149 -330.54149 55.391375 -125.21485 105.10274 186.28624 -330.54149 0 2800 -330.55165 -330.55165 99.096474 54.999448 47.204189 195.08579 -330.55165 0 2900 -330.5574 -330.5574 -149.19978 -29.69175 -98.519899 -319.38769 -330.5574 0 3000 -330.55855 -330.55855 1.5927959 7.2393269 3.8011743 -6.2621134 -330.55855 0 3100 -330.55943 -330.55943 -14.278872 -0.27660079 -10.17532 -32.384697 -330.55943 0 3200 -330.55959 -330.55959 -8.7418195 -18.123511 -6.282395 -1.8195524 -330.55959 0 3300 -330.55976 -330.55976 1.9164066 2.6158406 1.059704 2.0736752 -330.55976 0 3400 -330.55981 -330.55981 2.423653 10.536419 -3.7260836 0.46062351 -330.55981 0 3500 -330.55985 -330.55985 -1.419714 -3.1435019 3.5781947 -4.6938347 -330.55985 0 3600 -330.55989 -330.55989 0.45330504 0.92399145 1.699456 -1.2635323 -330.55989 0 3700 -330.5599 -330.5599 3.6324429 4.7936006 4.6880584 1.4156698 -330.5599 0 3800 -330.5599 -330.5599 -0.66431292 -1.5940635 -0.046132375 -0.35274287 -330.5599 0 3900 -330.55991 -330.55991 -0.19450275 -0.275969 -0.32297926 0.015440002 -330.55991 0 4000 -330.55991 -330.55991 -0.0026953282 0.15546276 -0.31918859 0.15563985 -330.55991 0 4100 -330.55991 -330.55991 0.071906805 0.10621575 0.019876003 0.089628661 -330.55991 0 4200 -330.55991 -330.55991 -0.056936417 -0.078815102 0.11817444 -0.21016858 -330.55991 0 4300 -330.55991 -330.55991 -0.015504576 0.045339746 -0.015930587 -0.075922886 -330.55991 0 4400 -330.55991 -330.55991 0.0071479509 0.0087273818 0.015239125 -0.0025226545 -330.55991 0 4500 -330.55991 -330.55991 0.033834703 0.02577746 0.040973051 0.034753598 -330.55991 0 4600 -330.55991 -330.55991 -6.2963787e-05 -0.00035183659 0.001649724 -0.0014867788 -330.55991 0 4700 -330.55991 -330.55991 -0.00041623073 -0.00034969629 -0.00062014145 -0.00027885446 -330.55991 0 4800 -330.55991 -330.55991 -1.4913461e-07 4.9634618e-06 -4.9838641e-06 -4.2700155e-07 -330.55991 0 4900 -330.55991 -330.55991 -2.4676096e-08 5.123637e-08 7.1140212e-08 -1.9640487e-07 -330.55991 0 4919 -330.55991 -330.55991 -5.4657929e-08 -7.2366621e-08 -1.3872777e-07 4.7120604e-08 -330.55991 0 Loop time of 3.46201 on 1 procs for 2510 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.002500791 -330.559906996 -330.559906996 Force two-norm initial, final = 16.4344 1.07801e-09 Force max component initial, final = 14.8528 2.19361e-10 Final line search alpha, max atom move = 1 2.19361e-10 Iterations, force evaluations = 2510 5017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6156 | 2.6156 | 2.6156 | 0.0 | 75.55 Neigh | 0.38727 | 0.38727 | 0.38727 | 0.0 | 11.19 Comm | 0.15477 | 0.15477 | 0.15477 | 0.0 | 4.47 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3038 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 633 Dangerous builds = 356 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4919 -330.52493 -330.52493 -407.37643 -207.33299 -213.77093 -801.02538 -330.52493 0 5000 -330.52778 -330.52778 -13.585589 4.6550191 -39.455799 -5.9559873 -330.52778 0 5100 -330.52785 -330.52785 1.4880356 0.91055529 1.2125251 2.3410265 -330.52785 0 5200 -330.52785 -330.52785 0.67128866 0.60848824 1.1477677 0.25761008 -330.52785 0 5300 -330.52785 -330.52785 -0.10937635 -0.93232013 -0.37340333 0.9775944 -330.52785 0 5400 -330.52785 -330.52785 0.15159606 0.098655271 0.16559449 0.19053842 -330.52785 0 5500 -330.52785 -330.52785 -0.00040491265 2.2842435e-05 -0.00055246489 -0.0006851155 -330.52785 0 5528 -330.52785 -330.52785 0.00048579282 0.0031564138 -0.0020867502 0.00038771492 -330.52785 0 Loop time of 1.11854 on 1 procs for 609 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52493267 -330.527847203 -330.527847203 Force two-norm initial, final = 1.06312 4.77185e-06 Force max component initial, final = 0.991808 3.90618e-06 Final line search alpha, max atom move = 1 3.90618e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89151 | 0.89151 | 0.89151 | 0.0 | 79.70 Neigh | 0.068549 | 0.068549 | 0.068549 | 0.0 | 6.13 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 2.67 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.1278 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5528 -330.30214 -330.30214 951.42077 -1119.1774 1617.8314 2355.6082 -330.30214 0 5600 -330.3388 -330.3388 1.1812185 -97.928715 -30.930208 132.40258 -330.3388 0 5700 -330.33928 -330.33928 11.226953 1.2344424 17.611228 14.835188 -330.33928 0 5800 -330.3393 -330.3393 0.039595565 -0.10814492 0.74288862 -0.51595701 -330.3393 0 5900 -330.3393 -330.3393 -0.00032879829 -0.00034402505 -0.00047064432 -0.00017172551 -330.3393 0 6000 -330.3393 -330.3393 -5.1858664e-06 -0.00022611258 0.00034349873 -0.00013294376 -330.3393 0 6100 -330.3393 -330.3393 3.2013061e-07 4.1111791e-07 2.3524211e-07 3.1403182e-07 -330.3393 0 6172 -330.3393 -330.3393 5.3811303e-09 -1.1849212e-08 1.564675e-08 1.2345852e-08 -330.3393 0 Loop time of 0.934709 on 1 procs for 644 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302139345 -330.339298683 -330.339298683 Force two-norm initial, final = 3.88805 3.39089e-11 Force max component initial, final = 2.91544 1.93574e-11 Final line search alpha, max atom move = 1 1.93574e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73176 | 0.73176 | 0.73176 | 0.0 | 78.29 Neigh | 0.1049 | 0.1049 | 0.1049 | 0.0 | 11.22 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 2.01 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.07 Other | | 0.07851 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6172 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6172 -330.33918 -330.33918 0.67695393 0.43746458 0.51998113 1.0734161 -330.33918 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 6172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6172 -330.33918 -330.33918 0.67695393 0.43746458 0.51998113 1.0734161 -330.33918 0 6200 -330.33918 -330.33918 0.37649415 0.29860366 0.4202853 0.41059348 -330.33918 0 6300 -330.33918 -330.33918 -0.00013700189 -0.010579793 0.00080707461 0.0093617128 -330.33918 0 6400 -330.33918 -330.33918 0.0018291282 0.0023566638 0.0012364447 0.0018942759 -330.33918 0 6500 -330.33918 -330.33918 1.1396172e-05 0.00046112604 -0.0004055578 -2.1379717e-05 -330.33918 0 6600 -330.33918 -330.33918 -5.3479718e-08 -7.6057559e-08 -8.9597048e-08 5.2154529e-09 -330.33918 0 6631 -330.33918 -330.33918 1.0392387e-09 5.3861018e-08 -3.6291093e-09 -4.7114193e-08 -330.33918 0 Loop time of 0.747641 on 1 procs for 459 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339182058 -330.339182146 -330.339182146 Force two-norm initial, final = 0.00188771 8.97775e-11 Force max component initial, final = 0.00132934 6.67026e-11 Final line search alpha, max atom move = 1 6.67026e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6599 | 0.6599 | 0.6599 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.06438 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6631 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6631 -330.33914 -330.33914 0.21991894 0.13431046 0.16846213 0.35698422 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 6631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6631 -330.33914 -330.33914 0.21991894 0.13431046 0.16846213 0.35698422 -330.33914 0 6700 -330.33914 -330.33914 0.0011868229 -0.00024384301 -0.006885627 0.010689939 -330.33914 0 6800 -330.33914 -330.33914 7.4354826e-06 -0.0002205435 0.00013864068 0.00010420927 -330.33914 0 6900 -330.33914 -330.33914 3.6347034e-06 -3.1964177e-06 9.2288957e-06 4.8716321e-06 -330.33914 0 7000 -330.33914 -330.33914 -6.316674e-08 -5.0265914e-07 6.9139089e-07 -3.7823197e-07 -330.33914 0 7100 -330.33914 -330.33914 8.398037e-10 4.0542879e-10 5.4544261e-10 1.5685397e-09 -330.33914 0 7135 -330.33914 -330.33914 5.3661599e-10 1.3729524e-09 4.0977673e-10 -1.7288112e-10 -330.33914 0 Loop time of 0.797813 on 1 procs for 504 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142761 -330.339142838 -330.339142838 Force two-norm initial, final = 0.00110681 3.03878e-12 Force max component initial, final = 0.000456523 1.70029e-12 Final line search alpha, max atom move = 1 1.70029e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70372 | 0.70372 | 0.70372 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02738 | 0.02738 | 0.02738 | 0.0 | 3.43 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.06612 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7135 -330.33918 -330.33918 -0.23844144 -0.17159543 -0.18315868 -0.36057021 -330.33918 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 7135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7135 -330.33918 -330.33918 -0.23844144 -0.17159543 -0.18315868 -0.36057021 -330.33918 0 7200 -330.33918 -330.33918 -0.03517605 -0.037805185 -0.033758959 -0.033964006 -330.33918 0 7300 -330.33918 -330.33918 0.00070397809 0.00081626009 0.00024217512 0.0010534991 -330.33918 0 7400 -330.33918 -330.33918 -1.3773326e-05 -1.4492947e-05 3.093719e-05 -5.7764219e-05 -330.33918 0 7500 -330.33918 -330.33918 -1.3458908e-08 -1.4745203e-06 3.7140309e-07 1.0627405e-06 -330.33918 0 7600 -330.33918 -330.33918 8.403692e-08 1.1920998e-07 5.4778339e-08 7.812244e-08 -330.33918 0 7677 -330.33918 -330.33918 -1.1548384e-08 5.6520234e-09 -2.6565008e-08 -1.3732169e-08 -330.33918 0 Loop time of 0.898604 on 1 procs for 542 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339180694 -330.339180771 -330.339180771 Force two-norm initial, final = 0.00112132 3.7877e-11 Force max component initial, final = 0.000461149 3.28986e-11 Final line search alpha, max atom move = 1 3.28986e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79565 | 0.79565 | 0.79565 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 2.81 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.07 Other | | 0.07705 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7677 -330.33915 -330.33915 0.17685595 0.12371927 0.13601177 0.2708368 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 7677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7677 -330.33915 -330.33915 0.17685595 0.12371927 0.13601177 0.2708368 -330.33915 0 7700 -330.33915 -330.33915 0.0063605661 0.0016952845 0.066226168 -0.048839754 -330.33915 0 7800 -330.33915 -330.33915 0.00058502304 -0.0057645087 0.0019396607 0.0055799171 -330.33915 0 7900 -330.33915 -330.33915 3.0174613e-05 -2.3783199e-06 3.2686496e-05 6.0215662e-05 -330.33915 0 8000 -330.33915 -330.33915 3.7489848e-07 3.0678654e-07 3.9985848e-07 4.1805041e-07 -330.33915 0 8024 -330.33915 -330.33915 3.2922958e-08 -1.2573706e-07 -7.4405945e-08 2.9891188e-07 -330.33915 0 Loop time of 0.502475 on 1 procs for 347 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33915213 -330.33915215 -330.33915215 Force two-norm initial, final = 0.000640496 4.15232e-10 Force max component initial, final = 0.00033541 3.70179e-10 Final line search alpha, max atom move = 1 3.70179e-10 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4703 | 0.4703 | 0.4703 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072582 | 0.0072582 | 0.0072582 | 0.0 | 1.44 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.06 Other | | 0.02451 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8024 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8024 -330.33914 -330.33914 0.062371868 0.047545049 0.047911551 0.091659006 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 8024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8024 -330.33914 -330.33914 0.062371868 0.047545049 0.047911551 0.091659006 -330.33914 0 8100 -330.33914 -330.33914 -0.0008327642 -0.00067525266 -0.00020872562 -0.0016143143 -330.33914 0 8200 -330.33914 -330.33914 3.312224e-05 -3.1372548e-05 0.00014693845 -1.6199181e-05 -330.33914 0 8300 -330.33914 -330.33914 -1.928177e-07 -2.4617206e-07 -2.9171328e-07 -4.0567767e-08 -330.33914 0 8348 -330.33914 -330.33914 -9.103514e-09 -3.5574599e-08 -4.8910656e-08 5.7174713e-08 -330.33914 0 Loop time of 0.2476 on 1 procs for 324 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142819 -330.339142838 -330.339142838 Force two-norm initial, final = 0.000506996 1.13085e-10 Force max component initial, final = 0.000219303 7.08063e-11 Final line search alpha, max atom move = 1 7.08063e-11 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21691 | 0.21691 | 0.21691 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068474 | 0.0068474 | 0.0068474 | 0.0 | 2.77 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.12 Other | | 0.02348 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8348 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8348 -330.33915 -330.33915 -0.052352708 -0.029265358 -0.039796756 -0.087996012 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 8348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8348 -330.33915 -330.33915 -0.052352708 -0.029265358 -0.039796756 -0.087996012 -330.33915 0 8400 -330.33915 -330.33915 -0.001355674 -0.023399119 0.043321127 -0.02398903 -330.33915 0 8500 -330.33915 -330.33915 0.0073091413 0.0018435235 0.0065430063 0.013540894 -330.33915 0 8600 -330.33915 -330.33915 -0.0011318237 -0.0015172649 -0.00086455459 -0.0010136515 -330.33915 0 8700 -330.33915 -330.33915 3.6411879e-05 -9.2434937e-05 4.9024387e-05 0.00015264619 -330.33915 0 8778 -330.33915 -330.33915 1.102673e-08 2.0725677e-09 3.0341577e-09 2.7973464e-08 -330.33915 0 Loop time of 0.506252 on 1 procs for 430 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339152818 -330.339152837 -330.339152837 Force two-norm initial, final = 0.000502253 6.89361e-11 Force max component initial, final = 0.000216652 3.46429e-11 Final line search alpha, max atom move = 1 3.46429e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44138 | 0.44138 | 0.44138 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 4.76 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.07 Other | | 0.04031 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8778 -330.33915 -330.33915 0.04060723 0.024176985 0.03096371 0.066680993 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 8778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8778 -330.33915 -330.33915 0.04060723 0.024176985 0.03096371 0.066680993 -330.33915 0 8800 -330.33915 -330.33915 -0.0025680694 -0.01047922 -0.0028601594 0.0056351711 -330.33915 0 8807 -330.33915 -330.33915 0.0013425084 0.016656796 0.025213718 -0.037842988 -330.33915 0 Loop time of 0.0504749 on 1 procs for 29 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339145419 -330.339145424 -330.339145424 Force two-norm initial, final = 0.000262065 6.07799e-05 Force max component initial, final = 0.000111259 4.68655e-05 Final line search alpha, max atom move = 1 4.68655e-05 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047854 | 0.047854 | 0.047854 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 1.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.03 Modify | 3.0279e-05 | 3.0279e-05 | 3.0279e-05 | 0.0 | 0.06 Other | | 0.001974 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8807 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8807 -330.33914 -330.33914 0.013277557 0.021655829 0.03423492 -0.016058079 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 8807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8807 -330.33914 -330.33914 0.013277557 0.021655829 0.03423492 -0.016058079 -330.33914 0 8851 -330.33914 -330.33914 -0.0042815221 -0.072608402 -0.00062131921 0.060385155 -330.33914 0 Loop time of 0.0547051 on 1 procs for 44 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142833 -330.339142838 -330.339142838 Force two-norm initial, final = 0.000249934 0.000118219 Force max component initial, final = 0.000105804 8.99197e-05 Final line search alpha, max atom move = 1 8.99197e-05 Iterations, force evaluations = 44 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051129 | 0.051129 | 0.051129 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.07 Other | | 0.002678 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8851 -330.33915 -330.33915 -0.021078806 -0.086919032 -0.013478422 0.037161034 -330.33915 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 8851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8851 -330.33915 -330.33915 -0.021078806 -0.086919032 -0.013478422 0.037161034 -330.33915 0 8900 -330.33915 -330.33915 0.11707085 0.098266394 0.12542108 0.12752509 -330.33915 0 8944 -330.33915 -330.33915 -0.0078283448 0.015721486 -0.00039017765 -0.038816342 -330.33915 0 Loop time of 0.147674 on 1 procs for 93 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 = -330.339145075 -330.33914508 -330.33914508 Force two-norm initial, final = 0.000273346 5.19232e-05 Force max component initial, final = 0.000107742 4.8071e-05 Final line search alpha, max atom move = 1 4.8071e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13788 | 0.13788 | 0.13788 | 0.0 | 93.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 1.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.06 Other | | 0.007504 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8944 -330.33914 -330.33914 0.0041874618 0.025280068 0.0087994433 -0.021517126 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 8944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8944 -330.33914 -330.33914 0.0041874618 0.025280068 0.0087994433 -0.021517126 -330.33914 0 9000 -330.33914 -330.33914 0.020585875 0.016864764 0.02686216 0.018030699 -330.33914 0 9100 -330.33914 -330.33914 2.2041119e-05 5.1089724e-05 -1.9623104e-05 3.4656737e-05 -330.33914 0 9115 -330.33914 -330.33914 -1.3980363e-06 1.8060226e-05 -4.9872793e-06 -1.7267056e-05 -330.33914 0 Loop time of 0.257488 on 1 procs for 171 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339143355 -330.339143356 -330.339143356 Force two-norm initial, final = 0.000128451 3.36265e-08 Force max component initial, final = 5.38071e-05 2.23662e-08 Final line search alpha, max atom move = 1 2.23662e-08 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22935 | 0.22935 | 0.22935 | 0.0 | 89.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036664 | 0.0036664 | 0.0036664 | 0.0 | 1.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.07 Other | | 0.02427 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9115 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9115 -330.33914 -330.33914 0.0048317632 0.0047496559 0.003711548 0.0060340858 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 9115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9115 -330.33914 -330.33914 0.0048317632 0.0047496559 0.003711548 0.0060340858 -330.33914 0 9200 -330.33914 -330.33914 3.1805244e-05 -4.5720631e-06 1.9435445e-05 8.0552349e-05 -330.33914 0 9300 -330.33914 -330.33914 3.6933665e-07 2.3481638e-07 4.8311468e-07 3.9007889e-07 -330.33914 0 9372 -330.33914 -330.33914 1.6027544e-08 1.6390419e-08 1.291643e-08 1.8775781e-08 -330.33914 0 Loop time of 0.389421 on 1 procs for 257 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142837 -330.339142838 -330.339142838 Force two-norm initial, final = 0.000121877 3.90776e-11 Force max component initial, final = 5.26531e-05 2.32523e-11 Final line search alpha, max atom move = 1 2.32523e-11 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29286 | 0.29286 | 0.29286 | 0.0 | 75.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054104 | 0.0054104 | 0.0054104 | 0.0 | 1.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.07 Other | | 0.09086 | | | 23.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9372 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9372 -330.33914 -330.33914 -0.0023476293 -9.2898492e-05 -0.0017510898 -0.0051988995 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 9372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9372 -330.33914 -330.33914 -0.0023476293 -9.2898492e-05 -0.0017510898 -0.0051988995 -330.33914 0 9400 -330.33914 -330.33914 3.0883444e-05 -0.0023156178 0.0032526766 -0.00084440845 -330.33914 0 9488 -330.33914 -330.33914 3.3653833e-07 4.3820592e-05 5.6656837e-05 -9.9467814e-05 -330.33914 0 Loop time of 0.165284 on 1 procs for 116 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339143526 -330.339143528 -330.339143528 Force two-norm initial, final = 0.00012156 1.563e-07 Force max component initial, final = 5.19942e-05 1.23183e-07 Final line search alpha, max atom move = 1 1.23183e-07 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15491 | 0.15491 | 0.15491 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 1.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.07 Other | | 0.007878 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9488 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -330.33914 -330.33914 0.0020766434 0.00068871716 0.0016217458 0.0039194671 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 9488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9488 -330.33914 -330.33914 0.0020766434 0.00068871716 0.0016217458 0.0039194671 -330.33914 0 9500 -330.33914 -330.33914 -0.00059615603 -0.015549398 0.0083106629 0.0054502669 -330.33914 0 9538 -330.33914 -330.33914 3.6776596e-06 -2.3342901e-05 5.6253712e-05 -2.1877833e-05 -330.33914 0 Loop time of 0.073493 on 1 procs for 50 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339143032 -330.339143032 -330.339143032 Force two-norm initial, final = 6.09355e-05 4.19118e-07 Force max component initial, final = 2.61835e-05 9.55153e-08 Final line search alpha, max atom move = 1 9.55153e-08 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06846 | 0.06846 | 0.06846 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 1.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.06 Other | | 0.003839 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9538 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9538 -330.33914 -330.33914 0.00028736768 -0.00057976351 0.00025398522 0.0011878813 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 9538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9538 -330.33914 -330.33914 0.00028736768 -0.00057976351 0.00025398522 0.0011878813 -330.33914 0 9600 -330.33914 -330.33914 1.1444194e-05 -7.5384354e-05 -4.638947e-05 0.0001561064 -330.33914 0 9700 -330.33914 -330.33914 9.3978739e-08 -2.2317285e-07 3.5141702e-07 1.5369205e-07 -330.33914 0 9772 -330.33914 -330.33914 -2.7554229e-08 -2.7273128e-08 -3.2531297e-08 -2.2858263e-08 -330.33914 0 Loop time of 0.387495 on 1 procs for 234 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142838 -330.339142838 -330.339142838 Force two-norm initial, final = 6.05917e-05 6.63806e-11 Force max component initial, final = 2.57814e-05 4.02874e-11 Final line search alpha, max atom move = 1 4.02874e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35081 | 0.35081 | 0.35081 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052605 | 0.0052605 | 0.0052605 | 0.0 | 1.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.06 Other | | 0.03116 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9772 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9772 -330.33914 -330.33914 -0.0015129676 -0.001764591 -0.001168914 -0.0016053978 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 9772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9772 -330.33914 -330.33914 -0.0015129676 -0.001764591 -0.001168914 -0.0016053978 -330.33914 0 9800 -330.33914 -330.33914 -0.010006449 -0.010648438 -0.0084155371 -0.010955371 -330.33914 0 9900 -330.33914 -330.33914 -2.5622616e-06 -1.9453243e-06 -7.1340518e-06 1.3925913e-06 -330.33914 0 10000 -330.33914 -330.33914 -1.719141e-08 5.4865594e-09 4.7528772e-08 -1.0458956e-07 -330.33914 0 10073 -330.33914 -330.33914 4.399943e-08 8.8385482e-08 1.8522015e-08 2.5090794e-08 -330.33914 0 Loop time of 0.526948 on 1 procs for 301 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 = -330.339142946 -330.339142946 -330.339142946 Force two-norm initial, final = 6.07824e-05 1.16294e-10 Force max component initial, final = 2.61423e-05 1.09458e-10 Final line search alpha, max atom move = 1 1.09458e-10 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46516 | 0.46516 | 0.46516 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023404 | 0.023404 | 0.023404 | 0.0 | 4.44 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.06 Other | | 0.038 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10073 -330.33914 -330.33914 0.00098343578 0.0010341922 0.00075668734 0.0011594278 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 10073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10073 -330.33914 -330.33914 0.00098343578 0.0010341922 0.00075668734 0.0011594278 -330.33914 0 10100 -330.33914 -330.33914 -0.00055515277 2.1109513e-05 -0.0012017208 -0.00048484703 -330.33914 0 10200 -330.33914 -330.33914 -2.0300147e-06 -1.813276e-07 -1.2680438e-06 -4.6406727e-06 -330.33914 0 10231 -330.33914 -330.33914 4.9985821e-08 1.9839353e-07 -1.3338797e-07 8.4951902e-08 -330.33914 0 Loop time of 0.27757 on 1 procs for 158 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142854 -330.339142855 -330.339142855 Force two-norm initial, final = 3.04255e-05 3.1526e-10 Force max component initial, final = 1.31173e-05 2.45695e-10 Final line search alpha, max atom move = 1 2.45695e-10 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2438 | 0.2438 | 0.2438 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038681 | 0.0038681 | 0.0038681 | 0.0 | 1.39 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06 Other | | 0.02969 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10231 -330.33914 -330.33914 0.0005327187 0.00072957647 0.00041502056 0.00045355906 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 10231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10231 -330.33914 -330.33914 0.0005327187 0.00072957647 0.00041502056 0.00045355906 -330.33914 0 10300 -330.33914 -330.33914 -1.5294044e-05 -2.1920645e-05 -6.6507502e-06 -1.7310736e-05 -330.33914 0 10400 -330.33914 -330.33914 -5.7706791e-10 8.0731871e-09 -2.905064e-09 -6.8993268e-09 -330.33914 0 10465 -330.33914 -330.33914 -4.8741504e-09 -2.5001121e-08 5.5377878e-09 4.8408816e-09 -330.33914 0 Loop time of 0.421423 on 1 procs for 234 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142838 -330.339142838 -330.339142838 Force two-norm initial, final = 3.03669e-05 3.29744e-11 Force max component initial, final = 1.30261e-05 3.09619e-11 Final line search alpha, max atom move = 1 3.09619e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38135 | 0.38135 | 0.38135 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061038 | 0.0061038 | 0.0061038 | 0.0 | 1.45 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.07 Other | | 0.03364 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10465 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10465 -330.33914 -330.33914 8.3116454e-05 0.00042680204 7.3518125e-05 -0.0002509708 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 10465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10465 -330.33914 -330.33914 8.3116454e-05 0.00042680204 7.3518125e-05 -0.0002509708 -330.33914 0 10500 -330.33914 -330.33914 -0.0031581043 -0.0037830743 -0.0030621122 -0.0026291266 -330.33914 0 10600 -330.33914 -330.33914 -3.9141698e-08 6.7220005e-07 -9.0183743e-07 1.1221228e-07 -330.33914 0 10648 -330.33914 -330.33914 -9.5744909e-08 -1.1716806e-07 -5.5699127e-08 -1.1436754e-07 -330.33914 0 Loop time of 0.312148 on 1 procs for 183 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142897 -330.339142897 -330.339142897 Force two-norm initial, final = 3.0347e-05 2.14391e-10 Force max component initial, final = 1.29353e-05 1.45103e-10 Final line search alpha, max atom move = 1 1.45103e-10 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25379 | 0.25379 | 0.25379 | 0.0 | 81.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044839 | 0.0044839 | 0.0044839 | 0.0 | 1.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.07 Other | | 0.05361 | | | 17.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10648 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10648 -330.33914 -330.33914 1.4601022e-05 -0.000176376 6.338371e-06 0.00021384069 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 10648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10648 -330.33914 -330.33914 1.4601022e-05 -0.000176376 6.338371e-06 0.00021384069 -330.33914 0 10700 -330.33914 -330.33914 0.00033124525 0.00035467191 0.00035921347 0.00027985037 -330.33914 0 10800 -330.33914 -330.33914 -5.6762103e-09 -5.1439068e-09 -8.0869985e-09 -3.7977257e-09 -330.33914 0 10816 -330.33914 -330.33914 -1.6598979e-09 1.2965216e-09 -3.7836845e-09 -2.4925306e-09 -330.33914 0 Loop time of 0.267249 on 1 procs for 168 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142858 -330.339142858 -330.339142858 Force two-norm initial, final = 1.51742e-05 1.07854e-11 Force max component initial, final = 6.45631e-06 4.68579e-12 Final line search alpha, max atom move = 1 4.68579e-12 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22464 | 0.22464 | 0.22464 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 6.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.06 Other | | 0.02626 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10816 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10816 -330.33914 -330.33914 -9.706427e-05 -0.00025087312 -7.9183035e-05 3.8863346e-05 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 10816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10816 -330.33914 -330.33914 -9.706427e-05 -0.00025087312 -7.9183035e-05 3.8863346e-05 -330.33914 0 10900 -330.33914 -330.33914 9.5736629e-07 4.0643494e-07 -5.3500105e-08 2.519164e-06 -330.33914 0 11000 -330.33914 -330.33914 4.8815726e-09 1.1374011e-07 1.2561109e-08 -1.116565e-07 -330.33914 0 11025 -330.33914 -330.33914 6.3949776e-09 6.7021118e-09 5.632109e-09 6.8507122e-09 -330.33914 0 Loop time of 0.319963 on 1 procs for 209 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142838 -330.339142838 -330.339142838 Force two-norm initial, final = 1.51741e-05 1.63658e-11 Force max component initial, final = 6.47875e-06 8.48406e-12 Final line search alpha, max atom move = 1 8.48406e-12 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29968 | 0.29968 | 0.29968 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045724 | 0.0045724 | 0.0045724 | 0.0 | 1.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.07 Other | | 0.01546 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11025 -330.33914 -330.33914 -0.00020954422 -0.00032666652 -0.00016452744 -0.00013743871 -330.33914 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 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 : 11025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11025 -330.33914 -330.33914 -0.00020954422 -0.00032666652 -0.00016452744 -0.00013743871 -330.33914 0 11058 -330.33914 -330.33914 0.0001545483 0.0014461655 -0.001785629 0.00080310833 -330.33914 0 Loop time of 0.054245 on 1 procs for 33 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339142837 -330.339142837 -330.339142837 Force two-norm initial, final = 1.51791e-05 3.05434e-06 Force max component initial, final = 6.5015e-06 2.21136e-06 Final line search alpha, max atom move = 1 2.21136e-06 Iterations, force evaluations = 33 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050971 | 0.050971 | 0.050971 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 0.06 Other | | 0.002499 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 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 ***********************************************************